Entering Gaussian System, Link 0=g03 Input=pph-for-resp.gjf Output=pph-for-resp.log Initial command: /opt/g03c02/g03/l1.exe /jobfs/z01/845417.lc0/Gau-31401.inp -scrdir=/jobfs/z01/845417.lc0/ Entering Link 1 = /opt/g03c02/g03/l1.exe PID= 31402. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 21-Jun-2006 ****************************************** %chk=GAUSSIAN_RESTART_FILE %nproc=1 Will use up to 1 processors via shared memory. %MEM=900MB ---------------------------------- # Opt HF/6-31g* Pop=MK iop(6/33=2) ---------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2/1,2; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2/1,2; 99/9=1/99; ----------------------------------------------------------- For resp COMPLEX (SERINE PROTEASE/INHIBITOR) 26-JUN-96 1CGH ----------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 6 -0.9792 -4.3508 -1.5291 6 0.2208 -3.8008 -0.7481 8 1.3018 -4.3918 -0.7681 7 0.0458 -2.6738 -0.0591 6 1.1468 -2.0808 0.7169 6 1.7908 -3.1188 1.6259 8 1.0758 -3.9388 2.2199 6 0.6468 -0.9338 1.6079 8 0.3158 0.2332 0.8519 1 -0.8272 -2.2458 -0.0781 7 3.1158 -3.0418 1.7549 6 3.8508 -3.9698 2.5879 1 3.5968 -2.3348 1.2809 6 -0.1912 5.0732 0.8459 6 -1.1312 3.9592 0.3769 8 -2.3542 4.1482 0.3579 7 -0.5572 2.8132 -0.0241 6 -1.1212 1.9702 -0.3781 15 -1.2282 0.5812 0.7669 8 -2.1672 -0.6228 0.4189 8 -1.8782 1.0472 2.0399 6 -0.8362 1.2822 -1.7461 6 -0.9992 2.0692 -3.0401 6 -2.0882 2.9392 -3.2201 6 -0.0692 1.9502 -4.0651 6 -2.2402 3.6792 -4.4141 6 -0.2122 2.6932 -5.2721 6 -1.2942 3.5512 -5.4391 1 0.4248 2.7322 0.0029 1 -1.0552 -5.3826 -1.1882 1 1.8692 -1.6955 0.0022 1 -0.2411 -1.2747 2.14 1 1.4264 -0.698 2.332 1 4.7436 -3.4618 3.0061 1 3.224 -4.2605 3.456 1 0.7877 4.8718 0.4124 1 0.0781 0.9679 -1.5476 1 -2.7551 3.0317 -2.4984 1 0.6936 1.3373 -3.9357 1 -3.0089 4.2868 -4.5324 1 0.447 2.6124 -6.0022 1 -1.3898 4.0642 -6.2768 1 -1.4873 0.4283 -1.9848 1 -2.1537 2.1801 -0.6942 1 4.202 -4.8275 2.2485 1 -0.8064 -4.3973 -2.4552 1 -1.8845 -3.9821 -1.6658 1 0.01 5.1072 1.8113 1 -0.3728 6.0421 0.7984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 estimate D2E/DX2 ! ! R2 R(1,30) 1.0893 estimate D2E/DX2 ! ! R3 R(1,46) 0.9432 estimate D2E/DX2 ! ! R4 R(1,47) 0.987 estimate D2E/DX2 ! ! R5 R(2,3) 1.2322 estimate D2E/DX2 ! ! R6 R(2,4) 1.3325 estimate D2E/DX2 ! ! R7 R(4,5) 1.4717 estimate D2E/DX2 ! ! R8 R(4,10) 0.9725 estimate D2E/DX2 ! ! R9 R(5,6) 1.5226 estimate D2E/DX2 ! ! R10 R(5,8) 1.5361 estimate D2E/DX2 ! ! R11 R(5,31) 1.0868 estimate D2E/DX2 ! ! R12 R(6,7) 1.2395 estimate D2E/DX2 ! ! R13 R(6,11) 1.3335 estimate D2E/DX2 ! ! R14 R(8,9) 1.4293 estimate D2E/DX2 ! ! R15 R(8,32) 1.0898 estimate D2E/DX2 ! ! R16 R(8,33) 1.0898 estimate D2E/DX2 ! ! R17 R(9,19) 1.585 estimate D2E/DX2 ! ! R18 R(11,12) 1.4475 estimate D2E/DX2 ! ! R19 R(11,13) 0.9777 estimate D2E/DX2 ! ! R20 R(12,34) 1.1091 estimate D2E/DX2 ! ! R21 R(12,35) 1.1095 estimate D2E/DX2 ! ! R22 R(12,45) 0.987 estimate D2E/DX2 ! ! R23 R(14,15) 1.5312 estimate D2E/DX2 ! ! R24 R(14,36) 1.0894 estimate D2E/DX2 ! ! R25 R(14,48) 0.9867 estimate D2E/DX2 ! ! R26 R(14,49) 0.9869 estimate D2E/DX2 ! ! R27 R(15,16) 1.2377 estimate D2E/DX2 ! ! R28 R(15,17) 1.343 estimate D2E/DX2 ! ! R29 R(17,18) 1.0743 estimate D2E/DX2 ! ! R30 R(17,29) 0.9857 estimate D2E/DX2 ! ! R31 R(18,19) 1.8033 estimate D2E/DX2 ! ! R32 R(18,22) 1.5576 estimate D2E/DX2 ! ! R33 R(18,44) 1.1 estimate D2E/DX2 ! ! R34 R(19,20) 1.566 estimate D2E/DX2 ! ! R35 R(19,21) 1.5034 estimate D2E/DX2 ! ! R36 R(22,23) 1.5233 estimate D2E/DX2 ! ! R37 R(22,37) 0.987 estimate D2E/DX2 ! ! R38 R(22,43) 1.1 estimate D2E/DX2 ! ! R39 R(23,24) 1.4054 estimate D2E/DX2 ! ! R40 R(23,25) 1.3891 estimate D2E/DX2 ! ! R41 R(24,26) 1.4129 estimate D2E/DX2 ! ! R42 R(24,38) 0.987 estimate D2E/DX2 ! ! R43 R(25,27) 1.4246 estimate D2E/DX2 ! ! R44 R(25,39) 0.987 estimate D2E/DX2 ! ! R45 R(26,28) 1.4007 estimate D2E/DX2 ! ! R46 R(26,40) 0.987 estimate D2E/DX2 ! ! R47 R(27,28) 1.391 estimate D2E/DX2 ! ! R48 R(27,41) 0.987 estimate D2E/DX2 ! ! R49 R(28,42) 0.9869 estimate D2E/DX2 ! ! A1 A(2,1,30) 103.5852 estimate D2E/DX2 ! ! A2 A(2,1,46) 111.981 estimate D2E/DX2 ! ! A3 A(2,1,47) 130.8577 estimate D2E/DX2 ! ! A4 A(30,1,46) 105.8638 estimate D2E/DX2 ! ! A5 A(30,1,47) 109.4619 estimate D2E/DX2 ! ! A6 A(46,1,47) 92.8927 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4068 estimate D2E/DX2 ! ! A8 A(1,2,4) 117.6354 estimate D2E/DX2 ! ! A9 A(3,2,4) 121.9578 estimate D2E/DX2 ! ! A10 A(2,4,5) 121.0097 estimate D2E/DX2 ! ! A11 A(2,4,10) 118.6889 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.3014 estimate D2E/DX2 ! ! A13 A(4,5,6) 110.8853 estimate D2E/DX2 ! ! A14 A(4,5,8) 111.297 estimate D2E/DX2 ! ! A15 A(4,5,31) 107.0598 estimate D2E/DX2 ! ! A16 A(6,5,8) 107.4833 estimate D2E/DX2 ! ! A17 A(6,5,31) 110.6796 estimate D2E/DX2 ! ! A18 A(8,5,31) 109.4566 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.5437 estimate D2E/DX2 ! ! A20 A(5,6,11) 116.0173 estimate D2E/DX2 ! ! A21 A(7,6,11) 124.402 estimate D2E/DX2 ! ! A22 A(5,8,9) 112.225 estimate D2E/DX2 ! ! A23 A(5,8,32) 108.3507 estimate D2E/DX2 ! ! A24 A(5,8,33) 108.3074 estimate D2E/DX2 ! ! A25 A(9,8,32) 108.9635 estimate D2E/DX2 ! ! A26 A(9,8,33) 109.903 estimate D2E/DX2 ! ! A27 A(32,8,33) 109.0316 estimate D2E/DX2 ! ! A28 A(8,9,19) 115.6714 estimate D2E/DX2 ! ! A29 A(6,11,12) 121.5462 estimate D2E/DX2 ! ! A30 A(6,11,13) 118.9272 estimate D2E/DX2 ! ! A31 A(12,11,13) 119.5238 estimate D2E/DX2 ! ! A32 A(11,12,34) 109.3959 estimate D2E/DX2 ! ! A33 A(11,12,35) 109.3525 estimate D2E/DX2 ! ! A34 A(11,12,45) 122.6768 estimate D2E/DX2 ! ! A35 A(34,12,35) 106.2456 estimate D2E/DX2 ! ! A36 A(34,12,45) 103.9608 estimate D2E/DX2 ! ! A37 A(35,12,45) 104.0274 estimate D2E/DX2 ! ! A38 A(15,14,36) 107.1728 estimate D2E/DX2 ! ! A39 A(15,14,48) 116.7387 estimate D2E/DX2 ! ! A40 A(15,14,49) 125.9127 estimate D2E/DX2 ! ! A41 A(36,14,48) 102.2675 estimate D2E/DX2 ! ! A42 A(36,14,49) 109.1291 estimate D2E/DX2 ! ! A43 A(48,14,49) 92.9108 estimate D2E/DX2 ! ! A44 A(14,15,16) 120.0151 estimate D2E/DX2 ! ! A45 A(14,15,17) 116.7371 estimate D2E/DX2 ! ! A46 A(16,15,17) 123.2347 estimate D2E/DX2 ! ! A47 A(15,17,18) 122.9305 estimate D2E/DX2 ! ! A48 A(15,17,29) 119.1924 estimate D2E/DX2 ! ! A49 A(18,17,29) 117.877 estimate D2E/DX2 ! ! A50 A(17,18,19) 115.2367 estimate D2E/DX2 ! ! A51 A(17,18,22) 122.6822 estimate D2E/DX2 ! ! A52 A(17,18,44) 115.9597 estimate D2E/DX2 ! ! A53 A(19,18,22) 103.1969 estimate D2E/DX2 ! ! A54 A(19,18,44) 105.8872 estimate D2E/DX2 ! ! A55 A(22,18,44) 90.209 estimate D2E/DX2 ! ! A56 A(9,19,18) 98.3585 estimate D2E/DX2 ! ! A57 A(9,19,20) 115.2905 estimate D2E/DX2 ! ! A58 A(9,19,21) 116.3475 estimate D2E/DX2 ! ! A59 A(18,19,20) 119.1225 estimate D2E/DX2 ! ! A60 A(18,19,21) 108.9383 estimate D2E/DX2 ! ! A61 A(20,19,21) 99.6268 estimate D2E/DX2 ! ! A62 A(18,22,23) 119.8881 estimate D2E/DX2 ! ! A63 A(18,22,37) 97.6733 estimate D2E/DX2 ! ! A64 A(18,22,43) 115.1612 estimate D2E/DX2 ! ! A65 A(23,22,37) 115.7533 estimate D2E/DX2 ! ! A66 A(23,22,43) 98.8229 estimate D2E/DX2 ! ! A67 A(37,22,43) 110.1669 estimate D2E/DX2 ! ! A68 A(22,23,24) 120.766 estimate D2E/DX2 ! ! A69 A(22,23,25) 120.7246 estimate D2E/DX2 ! ! A70 A(24,23,25) 118.5078 estimate D2E/DX2 ! ! A71 A(23,24,26) 121.0508 estimate D2E/DX2 ! ! A72 A(23,24,38) 119.2042 estimate D2E/DX2 ! ! A73 A(26,24,38) 119.745 estimate D2E/DX2 ! ! A74 A(23,25,27) 120.884 estimate D2E/DX2 ! ! A75 A(23,25,39) 118.2842 estimate D2E/DX2 ! ! A76 A(27,25,39) 120.8318 estimate D2E/DX2 ! ! A77 A(24,26,28) 119.86 estimate D2E/DX2 ! ! A78 A(24,26,40) 120.4983 estimate D2E/DX2 ! ! A79 A(28,26,40) 119.6417 estimate D2E/DX2 ! ! A80 A(25,27,28) 120.1016 estimate D2E/DX2 ! ! A81 A(25,27,41) 121.1327 estimate D2E/DX2 ! ! A82 A(28,27,41) 118.7658 estimate D2E/DX2 ! ! A83 A(26,28,27) 119.5957 estimate D2E/DX2 ! ! A84 A(26,28,42) 120.5444 estimate D2E/DX2 ! ! A85 A(27,28,42) 119.8599 estimate D2E/DX2 ! ! D1 D(30,1,2,3) 52.7943 estimate D2E/DX2 ! ! D2 D(30,1,2,4) -127.2473 estimate D2E/DX2 ! ! D3 D(46,1,2,3) -60.8343 estimate D2E/DX2 ! ! D4 D(46,1,2,4) 119.1241 estimate D2E/DX2 ! ! D5 D(47,1,2,3) -175.737 estimate D2E/DX2 ! ! D6 D(47,1,2,4) 4.2215 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 179.9762 estimate D2E/DX2 ! ! D8 D(1,2,4,10) -0.0858 estimate D2E/DX2 ! ! D9 D(3,2,4,5) -0.0661 estimate D2E/DX2 ! ! D10 D(3,2,4,10) 179.872 estimate D2E/DX2 ! ! D11 D(2,4,5,6) -50.7081 estimate D2E/DX2 ! ! D12 D(2,4,5,8) -170.3032 estimate D2E/DX2 ! ! D13 D(2,4,5,31) 70.1201 estimate D2E/DX2 ! ! D14 D(10,4,5,6) 129.3549 estimate D2E/DX2 ! ! D15 D(10,4,5,8) 9.7597 estimate D2E/DX2 ! ! D16 D(10,4,5,31) -109.817 estimate D2E/DX2 ! ! D17 D(4,5,6,7) -40.1613 estimate D2E/DX2 ! ! D18 D(4,5,6,11) 141.9558 estimate D2E/DX2 ! ! D19 D(8,5,6,7) 81.6928 estimate D2E/DX2 ! ! D20 D(8,5,6,11) -96.19 estimate D2E/DX2 ! ! D21 D(31,5,6,7) -158.824 estimate D2E/DX2 ! ! D22 D(31,5,6,11) 23.2931 estimate D2E/DX2 ! ! D23 D(4,5,8,9) -72.4183 estimate D2E/DX2 ! ! D24 D(4,5,8,32) 47.9387 estimate D2E/DX2 ! ! D25 D(4,5,8,33) 166.0784 estimate D2E/DX2 ! ! D26 D(6,5,8,9) 165.9844 estimate D2E/DX2 ! ! D27 D(6,5,8,32) -73.6586 estimate D2E/DX2 ! ! D28 D(6,5,8,33) 44.4811 estimate D2E/DX2 ! ! D29 D(31,5,8,9) 45.7234 estimate D2E/DX2 ! ! D30 D(31,5,8,32) 166.0804 estimate D2E/DX2 ! ! D31 D(31,5,8,33) -75.7799 estimate D2E/DX2 ! ! D32 D(5,6,11,12) -179.9109 estimate D2E/DX2 ! ! D33 D(5,6,11,13) 0.7082 estimate D2E/DX2 ! ! D34 D(7,6,11,12) 2.3215 estimate D2E/DX2 ! ! D35 D(7,6,11,13) -177.0594 estimate D2E/DX2 ! ! D36 D(5,8,9,19) 110.0516 estimate D2E/DX2 ! ! D37 D(32,8,9,19) -9.9496 estimate D2E/DX2 ! ! D38 D(33,8,9,19) -129.3634 estimate D2E/DX2 ! ! D39 D(8,9,19,18) -174.78 estimate D2E/DX2 ! ! D40 D(8,9,19,20) -46.939 estimate D2E/DX2 ! ! D41 D(8,9,19,21) 69.1909 estimate D2E/DX2 ! ! D42 D(6,11,12,34) -149.0019 estimate D2E/DX2 ! ! D43 D(6,11,12,35) -33.0251 estimate D2E/DX2 ! ! D44 D(6,11,12,45) 89.0133 estimate D2E/DX2 ! ! D45 D(13,11,12,34) 30.3754 estimate D2E/DX2 ! ! D46 D(13,11,12,35) 146.3522 estimate D2E/DX2 ! ! D47 D(13,11,12,45) -91.6094 estimate D2E/DX2 ! ! D48 D(36,14,15,16) -157.151 estimate D2E/DX2 ! ! D49 D(36,14,15,17) 21.5756 estimate D2E/DX2 ! ! D50 D(48,14,15,16) 88.9763 estimate D2E/DX2 ! ! D51 D(48,14,15,17) -92.2971 estimate D2E/DX2 ! ! D52 D(49,14,15,16) -26.8131 estimate D2E/DX2 ! ! D53 D(49,14,15,17) 151.9135 estimate D2E/DX2 ! ! D54 D(14,15,17,18) -179.5912 estimate D2E/DX2 ! ! D55 D(14,15,17,29) 0.3467 estimate D2E/DX2 ! ! D56 D(16,15,17,18) -0.9095 estimate D2E/DX2 ! ! D57 D(16,15,17,29) 179.0284 estimate D2E/DX2 ! ! D58 D(15,17,18,19) -106.1012 estimate D2E/DX2 ! ! D59 D(15,17,18,22) 126.8672 estimate D2E/DX2 ! ! D60 D(15,17,18,44) 18.3756 estimate D2E/DX2 ! ! D61 D(29,17,18,19) 73.9601 estimate D2E/DX2 ! ! D62 D(29,17,18,22) -53.0715 estimate D2E/DX2 ! ! D63 D(29,17,18,44) -161.5631 estimate D2E/DX2 ! ! D64 D(17,18,19,9) -62.0993 estimate D2E/DX2 ! ! D65 D(17,18,19,20) 172.7215 estimate D2E/DX2 ! ! D66 D(17,18,19,21) 59.5465 estimate D2E/DX2 ! ! D67 D(22,18,19,9) 74.2595 estimate D2E/DX2 ! ! D68 D(22,18,19,20) -50.9197 estimate D2E/DX2 ! ! D69 D(22,18,19,21) -164.0948 estimate D2E/DX2 ! ! D70 D(44,18,19,9) 168.3099 estimate D2E/DX2 ! ! D71 D(44,18,19,20) 43.1307 estimate D2E/DX2 ! ! D72 D(44,18,19,21) -70.0444 estimate D2E/DX2 ! ! D73 D(17,18,22,23) -62.3726 estimate D2E/DX2 ! ! D74 D(17,18,22,37) 63.2974 estimate D2E/DX2 ! ! D75 D(17,18,22,43) 179.8889 estimate D2E/DX2 ! ! D76 D(19,18,22,23) 165.5035 estimate D2E/DX2 ! ! D77 D(19,18,22,37) -68.8265 estimate D2E/DX2 ! ! D78 D(19,18,22,43) 47.765 estimate D2E/DX2 ! ! D79 D(44,18,22,23) 59.1223 estimate D2E/DX2 ! ! D80 D(44,18,22,37) -175.2077 estimate D2E/DX2 ! ! D81 D(44,18,22,43) -58.6162 estimate D2E/DX2 ! ! D82 D(18,22,23,24) -41.5382 estimate D2E/DX2 ! ! D83 D(18,22,23,25) 137.9945 estimate D2E/DX2 ! ! D84 D(37,22,23,24) -158.1702 estimate D2E/DX2 ! ! D85 D(37,22,23,25) 21.3624 estimate D2E/DX2 ! ! D86 D(43,22,23,24) 84.2982 estimate D2E/DX2 ! ! D87 D(43,22,23,25) -96.1692 estimate D2E/DX2 ! ! D88 D(22,23,24,26) 179.5498 estimate D2E/DX2 ! ! D89 D(22,23,24,38) -0.4516 estimate D2E/DX2 ! ! D90 D(25,23,24,26) 0.007 estimate D2E/DX2 ! ! D91 D(25,23,24,38) -179.9944 estimate D2E/DX2 ! ! D92 D(22,23,25,27) -179.4615 estimate D2E/DX2 ! ! D93 D(22,23,25,39) 0.543 estimate D2E/DX2 ! ! D94 D(24,23,25,27) 0.0815 estimate D2E/DX2 ! ! D95 D(24,23,25,39) -179.914 estimate D2E/DX2 ! ! D96 D(23,24,26,28) -0.0911 estimate D2E/DX2 ! ! D97 D(23,24,26,40) 179.9053 estimate D2E/DX2 ! ! D98 D(38,24,26,28) 179.9103 estimate D2E/DX2 ! ! D99 D(38,24,26,40) -0.0933 estimate D2E/DX2 ! ! D100 D(23,25,27,28) -0.0873 estimate D2E/DX2 ! ! D101 D(23,25,27,41) 179.916 estimate D2E/DX2 ! ! D102 D(39,25,27,28) 179.908 estimate D2E/DX2 ! ! D103 D(39,25,27,41) -0.0887 estimate D2E/DX2 ! ! D104 D(24,26,28,27) 0.0853 estimate D2E/DX2 ! ! D105 D(24,26,28,42) -179.9166 estimate D2E/DX2 ! ! D106 D(40,26,28,27) -179.9112 estimate D2E/DX2 ! ! D107 D(40,26,28,42) 0.0869 estimate D2E/DX2 ! ! D108 D(25,27,28,26) 0.0019 estimate D2E/DX2 ! ! D109 D(25,27,28,42) -179.9962 estimate D2E/DX2 ! ! D110 D(41,27,28,26) 179.9986 estimate D2E/DX2 ! ! D111 D(41,27,28,42) 0.0005 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 255 maximum allowed number of steps= 294. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979200 -4.350800 -1.529100 2 6 0 0.220800 -3.800800 -0.748100 3 8 0 1.301800 -4.391800 -0.768100 4 7 0 0.045800 -2.673800 -0.059100 5 6 0 1.146800 -2.080800 0.716900 6 6 0 1.790800 -3.118800 1.625900 7 8 0 1.075800 -3.938800 2.219900 8 6 0 0.646800 -0.933800 1.607900 9 8 0 0.315800 0.233200 0.851900 10 1 0 -0.827200 -2.245800 -0.078100 11 7 0 3.115800 -3.041800 1.754900 12 6 0 3.850800 -3.969800 2.587900 13 1 0 3.596800 -2.334800 1.280900 14 6 0 -0.191200 5.073200 0.845900 15 6 0 -1.131200 3.959200 0.376900 16 8 0 -2.354200 4.148200 0.357900 17 7 0 -0.557200 2.813200 -0.024100 18 6 0 -1.121200 1.970200 -0.378100 19 15 0 -1.228200 0.581200 0.766900 20 8 0 -2.167200 -0.622800 0.418900 21 8 0 -1.878200 1.047200 2.039900 22 6 0 -0.836200 1.282200 -1.746100 23 6 0 -0.999200 2.069200 -3.040100 24 6 0 -2.088200 2.939200 -3.220100 25 6 0 -0.069200 1.950200 -4.065100 26 6 0 -2.240200 3.679200 -4.414100 27 6 0 -0.212200 2.693200 -5.272100 28 6 0 -1.294200 3.551200 -5.439100 29 1 0 0.424800 2.732200 0.002900 30 1 0 -1.055200 -5.382600 -1.188200 31 1 0 1.869200 -1.695500 0.002200 32 1 0 -0.241100 -1.274700 2.140000 33 1 0 1.426400 -0.698000 2.332000 34 1 0 4.743600 -3.461800 3.006100 35 1 0 3.224000 -4.260500 3.456000 36 1 0 0.787700 4.871800 0.412400 37 1 0 0.078100 0.967900 -1.547600 38 1 0 -2.755100 3.031700 -2.498400 39 1 0 0.693600 1.337300 -3.935700 40 1 0 -3.008900 4.286800 -4.532400 41 1 0 0.447000 2.612400 -6.002200 42 1 0 -1.389800 4.064200 -6.276800 43 1 0 -1.487300 0.428300 -1.984800 44 1 0 -2.153700 2.180100 -0.694200 45 1 0 4.202000 -4.827500 2.248500 46 1 0 -0.806400 -4.397300 -2.455200 47 1 0 -1.884500 -3.982100 -1.665800 48 1 0 0.010000 5.107200 1.811300 49 1 0 -0.372800 6.042100 0.798400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533773 0.000000 3 O 2.404946 1.232170 0.000000 4 N 2.454354 1.332470 2.243154 0.000000 5 C 3.836312 2.441741 2.751358 1.471743 0.000000 6 C 4.375471 2.926756 2.755156 2.466227 1.522649 7 O 4.295087 3.091778 3.030582 2.802671 2.390861 8 C 4.915337 3.735224 4.246430 2.483483 1.536063 9 O 5.325340 4.340758 4.998722 3.058344 2.462394 10 H 2.561158 1.991288 3.100654 0.972458 2.134462 11 N 5.409913 3.901553 3.388012 3.584818 2.424443 12 C 6.357967 4.932987 4.235354 4.812925 3.792173 13 H 5.735864 4.202782 3.700902 3.810528 2.526878 14 C 9.750556 9.025434 9.717009 7.803282 7.279190 15 C 8.527136 7.956829 8.773239 6.750712 6.464247 16 O 8.813875 8.428550 9.357661 7.243865 7.154462 17 N 7.332531 6.698840 7.478064 5.520145 5.234877 18 C 6.426508 5.936523 6.818950 4.798998 4.770058 19 P 5.445938 4.857649 5.786869 3.591709 3.567824 20 O 4.370816 4.142960 5.258164 3.054907 3.632790 21 O 6.533327 5.973429 6.897825 4.685447 4.548114 22 C 5.638992 5.286789 6.141808 4.390197 4.616105 23 C 6.595447 6.418611 7.225033 5.698634 5.995237 24 C 7.565280 7.541211 8.440851 6.786136 7.153013 25 C 6.852882 6.645343 7.278105 6.119039 6.371432 26 C 8.625210 8.685993 9.538350 8.034453 8.424757 27 C 8.013506 7.926292 8.530852 7.486429 7.778565 28 C 8.822071 8.851701 9.573333 8.336104 8.693345 29 H 7.381540 6.579187 7.219068 5.419624 4.918948 30 H 1.089312 2.079412 2.591065 3.134432 4.402283 31 H 4.184361 2.777132 2.861003 2.070173 1.086791 32 H 4.844531 3.864667 4.533641 2.622181 2.145059 33 H 5.834205 4.535180 4.823930 3.395173 2.144495 34 H 7.355868 5.887670 5.191866 5.664426 4.481581 35 H 6.521217 5.187002 4.642748 4.997449 4.070445 36 H 9.588937 8.768245 9.352655 7.596631 6.968524 37 H 5.422803 4.837361 5.552607 3.934292 3.945206 38 H 7.654716 7.655233 8.634855 6.807933 7.190315 39 H 6.398786 6.065015 6.574662 5.615745 5.790983 40 H 9.367370 9.495323 10.395681 8.819952 9.239660 41 H 8.398144 8.293725 8.785517 7.964001 8.225701 42 H 9.670650 9.747758 10.444828 9.280161 9.649207 43 H 4.827590 4.725708 5.700246 3.960018 4.531363 44 H 6.687986 6.435240 7.425349 5.366703 5.571335 45 H 6.429801 5.087600 4.207240 5.218950 4.384565 46 H 0.943230 2.079698 2.700156 3.072132 4.386728 47 H 0.987013 2.303765 3.335600 2.831818 4.298951 48 H 10.079214 9.270784 9.927389 8.002727 7.359169 49 H 10.667584 9.981318 10.682906 8.767978 8.264220 6 7 8 9 10 6 C 0.000000 7 O 1.239541 0.000000 8 C 2.466432 3.096548 0.000000 9 O 3.743074 4.455851 1.429331 0.000000 10 H 3.243404 3.430519 2.595499 2.883885 0.000000 11 N 1.333490 2.276496 3.249805 4.402390 4.420493 12 C 2.427601 2.799466 4.521428 5.759786 5.653620 13 H 1.998829 3.132088 3.282108 4.188511 4.628885 14 C 8.464372 9.203766 6.112850 4.866486 7.404460 15 C 7.758619 8.405112 5.349588 4.025234 6.229082 16 O 8.461568 8.979505 6.032846 4.764469 6.588252 17 N 6.589706 7.300118 4.260640 2.861102 5.066488 18 C 6.196263 6.818555 3.937415 2.568081 4.236873 19 P 4.852035 5.277312 2.553063 1.585013 2.977710 20 O 4.832456 4.975591 3.070674 2.661863 2.162577 21 O 5.566733 5.798165 3.238304 2.624419 4.053933 22 C 6.135170 6.829622 4.284771 3.029374 3.902447 23 C 7.514719 8.250411 5.773320 4.499754 5.236626 24 C 8.673507 9.322627 6.766826 5.448196 6.192456 25 C 7.844861 8.688646 6.404142 5.222375 5.837564 26 C 9.947028 10.632015 8.116589 6.792555 7.476837 27 C 9.239792 10.088232 7.824795 6.620707 7.193718 28 C 10.194133 10.971658 8.575717 7.292318 7.909717 29 H 6.223687 7.059825 4.008100 2.641530 5.133668 30 H 4.598224 4.270933 5.523296 6.130160 3.335239 31 H 2.160632 3.252702 2.157017 2.618191 2.753153 32 H 2.791706 2.972884 1.089821 2.059879 2.491288 33 H 2.547869 3.261636 1.089816 2.071536 3.644582 34 H 3.277442 3.781322 5.012935 6.156218 6.482651 35 H 2.589750 2.499239 4.596125 5.952504 5.741176 36 H 8.144230 8.998707 5.929086 4.683210 7.314966 37 H 5.450281 6.266192 3.727876 2.520691 3.647858 38 H 8.689287 9.248028 6.645285 5.337278 6.117733 39 H 7.210553 8.116324 5.990959 4.927767 5.480193 40 H 10.761259 11.399071 8.849977 7.515051 8.202162 41 H 9.635370 10.531692 8.398159 7.256479 7.766637 42 H 11.142907 11.929841 9.554906 8.270671 8.863211 43 H 6.030341 6.581835 4.395133 3.366913 3.349932 44 H 7.001449 7.507502 4.779000 3.504180 4.661306 45 H 3.020128 3.250190 5.311376 6.531748 6.113190 46 H 5.003537 5.060579 5.533209 5.799808 3.206242 47 H 5.008833 4.885071 5.139720 5.380417 2.579421 48 H 8.418592 9.117730 6.077875 4.976931 7.637889 49 H 9.449233 10.185159 7.096341 5.849816 8.346497 11 12 13 14 15 11 N 0.000000 12 C 1.447514 0.000000 13 H 0.977694 2.108552 0.000000 14 C 8.809980 10.057245 8.331664 0.000000 15 C 8.303607 9.621740 7.923739 1.531195 0.000000 16 O 9.141587 10.458339 8.848481 2.402569 1.237664 17 N 7.137002 8.500712 6.742451 2.449175 1.342979 18 C 6.900870 8.294669 6.598851 3.462901 2.127498 19 P 5.742178 7.058603 5.661084 4.610821 3.401822 20 O 5.962092 7.219646 6.074346 6.044115 4.697849 21 O 6.460742 7.634922 6.479941 4.525514 3.435596 22 C 6.824389 8.266500 6.472782 4.637475 3.429356 23 C 8.126966 9.574257 7.693470 4.977738 3.907098 24 C 9.359733 10.804576 8.966231 4.968392 3.859360 25 C 8.302812 9.730119 7.770489 5.821163 4.989518 26 C 10.578995 12.026449 10.132709 5.814571 4.925643 27 C 9.661498 11.076242 9.095662 6.564660 5.861614 28 C 10.708379 12.143690 10.184561 6.560055 5.832571 29 H 6.606819 7.958424 6.113048 2.563276 2.016567 30 H 5.615908 6.350100 6.084952 10.686806 9.472304 31 H 2.537418 3.973037 2.242405 7.125474 6.412366 32 H 3.813099 4.920145 4.073247 6.478659 5.594150 33 H 2.946271 4.080181 2.914543 6.175101 5.661559 34 H 2.095623 1.109075 2.358303 10.092816 9.823299 35 H 2.095395 1.109496 2.928884 10.275902 9.798576 36 H 8.357477 9.606731 7.783342 1.089371 2.125153 37 H 6.017626 7.464349 5.593701 4.759711 3.756858 38 H 9.457559 10.887119 9.133951 4.682483 3.429965 39 H 7.578027 8.982794 7.008980 6.132171 5.366822 40 H 11.434617 12.881211 11.012507 6.122415 5.266337 41 H 9.963186 11.344648 9.350913 7.304746 6.708018 42 H 11.632019 13.061085 11.087480 7.292981 6.659551 43 H 6.871352 8.291452 6.644365 5.591765 4.262826 44 H 7.812423 9.200406 7.573215 3.820123 2.314726 45 H 2.147602 0.987007 2.741545 10.922058 10.447584 46 H 5.911512 6.877872 6.131926 10.048189 8.829348 47 H 6.130934 7.140573 6.437491 9.548527 8.234338 48 H 8.720973 9.886697 8.278274 0.986729 2.162809 49 H 9.777651 11.012686 9.282402 0.986915 2.256392 16 17 18 19 20 16 O 0.000000 17 N 2.270982 0.000000 18 C 2.608768 1.074272 0.000000 19 P 3.762798 2.461249 1.803273 0.000000 20 O 4.775053 3.820268 2.907400 1.566027 0.000000 21 O 3.559761 3.020578 2.696609 1.503391 2.345221 22 C 3.865889 2.321010 1.557560 2.638226 3.176131 23 C 4.207692 3.137699 2.666633 4.093878 4.536052 24 C 3.786096 3.546019 3.154523 4.711256 5.092780 25 C 5.441999 4.160841 3.834198 5.154189 5.579264 26 C 4.796347 4.780643 4.523509 6.120826 6.470736 27 C 6.196942 5.260697 5.029935 6.477833 6.870616 28 C 5.923278 5.514530 5.305018 6.880385 7.245728 29 H 3.139096 0.985705 1.765197 2.818316 4.259994 30 H 9.742380 8.293025 7.397586 6.278476 5.145387 31 H 7.218896 5.120204 4.745996 3.919441 4.197243 32 H 6.086782 4.636181 4.200569 2.510804 2.664023 33 H 6.455669 4.670589 4.577576 3.336584 4.071802 34 H 10.737962 8.755354 8.680744 7.551309 7.906496 35 H 10.555604 8.743329 8.508978 7.106012 7.177874 36 H 3.224609 2.497423 3.562032 4.753817 6.238758 37 H 4.434109 2.475841 1.952090 2.685678 3.382133 38 H 3.092853 3.316725 2.879598 4.358734 4.712922 39 H 5.968689 4.363874 4.043585 5.136093 5.566750 40 H 4.935876 5.339204 5.117446 6.707082 7.023390 41 H 7.117322 6.065181 5.873855 7.263111 7.650561 42 H 6.704951 6.430745 6.265113 7.859460 8.210038 43 H 4.480783 3.224466 2.256761 2.768098 2.710138 44 H 2.240654 1.843546 1.100015 2.355386 3.015862 45 H 11.274809 9.284126 9.024645 7.806167 7.848162 46 H 9.128789 7.613387 6.705110 5.945192 4.935492 47 H 8.391529 7.115687 6.137644 5.212722 3.963684 48 H 2.936238 2.992131 3.989217 4.807139 6.285847 49 H 2.776120 3.337110 4.304024 5.527579 6.912654 21 22 23 24 25 21 O 0.000000 22 C 3.933800 0.000000 23 C 5.255809 1.523277 0.000000 24 C 5.593868 2.546729 1.405426 0.000000 25 C 6.431090 2.532247 1.389131 2.401772 0.000000 26 C 6.979440 3.851629 2.453580 1.412919 2.797228 27 C 7.677904 3.848763 2.447564 2.791164 1.424552 28 C 7.908635 4.358483 2.835234 2.434942 2.439611 29 H 3.506052 2.598388 3.424499 4.092157 4.171832 30 H 7.241567 6.691694 7.678671 8.628329 7.938432 31 H 5.071255 4.386620 5.626391 6.893814 5.795813 32 H 2.842769 4.689739 6.212070 7.063951 6.995198 33 H 3.748523 5.066700 6.511558 7.510489 7.083267 34 H 8.069254 8.730585 10.006410 11.243303 10.121989 35 H 7.497297 8.617923 10.004991 11.163577 10.294897 36 H 4.937949 4.492371 4.792425 5.020040 5.414613 37 H 4.086998 0.986981 2.144993 3.372853 2.706366 38 H 5.030245 2.703495 2.074375 0.986997 3.292150 39 H 6.511997 2.671642 2.050207 3.288857 0.987043 40 H 7.414082 4.638072 3.344189 2.094241 3.784165 41 H 8.516559 4.640089 3.340748 3.778110 2.111238 42 H 8.860492 5.345394 3.822149 3.331186 3.332356 43 H 4.090727 1.100025 2.011082 2.862109 2.941910 44 H 2.972317 1.910111 2.616948 2.638313 3.970008 45 H 8.457213 8.869539 10.128487 11.392710 10.200094 46 H 7.141237 5.723673 6.495760 7.486809 6.589841 47 H 6.247088 5.368262 6.268228 7.096600 6.651627 48 H 4.483431 5.291670 5.812401 5.866656 6.671207 49 H 5.362516 5.417183 5.559712 5.359004 6.363132 26 27 28 29 30 26 C 0.000000 27 C 2.412705 0.000000 28 C 1.400687 1.390963 0.000000 29 H 5.244895 5.313465 5.765508 0.000000 30 H 9.691588 9.088863 9.896467 8.334213 0.000000 31 H 8.079497 7.170157 8.194065 4.657340 4.854263 32 H 8.455398 8.407395 9.046606 4.589757 5.349254 33 H 8.838196 8.485728 9.265385 4.265464 6.363617 34 H 12.442938 11.444325 12.528312 8.126308 7.409973 35 H 12.443263 11.676521 12.671211 8.285968 6.413989 36 H 5.821132 6.169249 6.349673 2.208455 10.540916 37 H 4.576296 4.114953 4.868308 2.374238 6.460835 38 H 2.086692 3.778139 3.324429 4.056842 8.683705 39 H 3.784250 2.108294 3.333604 4.186952 7.467537 40 H 0.986951 3.302764 2.074466 5.897120 10.416233 41 H 3.298661 0.986975 2.056746 6.006336 9.452578 42 H 2.083520 2.067802 0.986940 6.670954 10.735355 43 H 4.127555 4.190703 4.660685 3.593749 5.881143 44 H 4.011538 4.998986 5.013256 2.727531 7.658013 45 H 12.579989 11.515447 12.629728 8.744085 6.305331 46 H 8.433441 7.652659 8.504132 7.641196 1.624194 47 H 8.147097 7.769274 8.446115 7.293782 1.696243 48 H 6.771867 7.486743 7.529301 3.013801 10.962096 49 H 6.020020 6.934832 6.779378 3.496344 11.616196 31 32 33 34 35 31 H 0.000000 32 H 3.033254 0.000000 33 H 2.572751 1.774825 0.000000 34 H 4.517234 5.511875 4.369991 0.000000 35 H 4.510371 4.759598 4.145618 1.774688 0.000000 36 H 6.668383 6.467031 5.925831 9.582553 9.929651 37 H 3.564214 4.327764 4.432204 7.881961 7.891062 38 H 7.069906 6.810289 7.397862 11.344407 11.152609 39 H 5.107540 6.679097 6.630498 9.360686 9.611218 40 H 8.952451 9.116574 9.572884 13.303046 13.255939 41 H 7.525522 9.048671 9.020912 11.683584 12.016906 42 H 9.122558 10.033239 10.233326 13.432479 13.613052 43 H 4.441260 4.633271 5.328505 8.880657 8.589732 44 H 5.629296 4.860697 5.500769 9.648627 9.360830 45 H 4.505246 5.689929 4.976314 1.653005 1.654095 46 H 4.527402 5.584448 6.448837 7.842414 7.155776 47 H 4.701173 4.951252 6.142457 8.125827 7.239276 48 H 7.280535 6.395291 5.998138 9.862164 10.039354 49 H 8.095119 7.439946 7.142688 11.017060 11.231357 36 37 38 39 40 36 H 0.000000 37 H 4.425558 0.000000 38 H 4.940664 3.631847 0.000000 39 H 5.604241 2.493656 4.102481 0.000000 40 H 6.261585 5.427126 2.403507 4.771175 0.000000 41 H 6.809410 4.762765 4.765068 2.440720 4.111833 42 H 7.080898 5.840132 4.148061 4.154189 2.390391 43 H 5.537769 1.712539 2.940883 3.064085 4.867603 44 H 4.137831 2.679301 2.083757 4.395993 4.461091 45 H 10.445340 8.062480 11.519606 9.410524 13.455413 46 H 9.832624 5.512844 7.680452 6.109625 9.196704 47 H 9.478983 5.326187 7.116499 6.332066 8.823626 48 H 1.617761 5.331102 5.525124 6.907059 7.073142 49 H 1.692737 5.608434 5.060311 6.758998 6.200607 41 42 43 44 45 41 H 0.000000 42 H 2.357321 0.000000 43 H 4.965009 5.625881 0.000000 44 H 5.926668 5.941279 2.275641 0.000000 45 H 11.727156 13.528167 8.826800 9.907616 0.000000 46 H 7.955383 9.302793 4.896051 6.941075 6.884325 47 H 8.229683 9.287034 4.439725 6.244132 7.285735 48 H 8.213755 8.274337 6.208413 4.418941 10.791769 49 H 7.660488 7.416524 6.364202 4.507161 11.881910 46 47 48 49 46 H 0.000000 47 H 1.399229 0.000000 48 H 10.450122 9.914370 0.000000 49 H 10.943263 10.432742 1.430573 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970984 3.068236 -1.939121 2 6 0 3.274855 2.132551 -0.762423 3 8 0 4.131806 2.435010 0.069680 4 7 0 2.582038 0.997303 -0.680625 5 6 0 2.813653 0.045135 0.417445 6 6 0 4.296387 -0.271602 0.557585 7 8 0 4.987760 -0.423532 -0.459951 8 6 0 2.079802 -1.281364 0.169745 9 8 0 0.666079 -1.157063 0.339806 10 1 0 1.915410 0.807060 -1.362599 11 7 0 4.749891 -0.409037 1.804037 12 6 0 6.139785 -0.708701 2.075503 13 1 0 4.123406 -0.313106 2.548483 14 6 0 -3.524125 -3.404563 1.375963 15 6 0 -3.133368 -2.480744 0.219060 16 8 0 -3.723631 -2.563299 -0.865646 17 7 0 -2.159791 -1.587924 0.461157 18 6 0 -1.812462 -0.888247 -0.276322 19 15 0 -0.196521 -1.258065 -0.986085 20 8 0 0.322221 -0.399585 -2.188732 21 8 0 -0.250664 -2.607962 -1.645653 22 6 0 -1.742907 0.645427 -0.013645 23 6 0 -3.019142 1.424239 0.277993 24 6 0 -4.197785 1.169227 -0.443803 25 6 0 -3.046487 2.396008 1.270264 26 6 0 -5.387401 1.881418 -0.171887 27 6 0 -4.241158 3.118403 1.553552 28 6 0 -5.401723 2.857519 0.832576 29 1 0 -1.739336 -1.564901 1.352393 30 1 0 3.949139 3.244868 -2.384781 31 1 0 2.432204 0.505923 1.324796 32 1 0 2.286847 -1.602643 -0.850854 33 1 0 2.472936 -2.024713 0.862982 34 1 0 6.212580 -1.306517 3.006826 35 1 0 6.543328 -1.348363 1.263734 36 1 0 -3.206853 -2.917857 2.297475 37 1 0 -1.077454 0.624298 0.714954 38 1 0 -4.189956 0.480845 -1.151074 39 1 0 -2.216540 2.573321 1.774251 40 1 0 -6.210141 1.696680 -0.684765 41 1 0 -4.265045 3.808716 2.258546 42 1 0 -6.227388 3.360160 1.031774 43 1 0 -1.366284 1.247238 -0.853902 44 1 0 -2.484052 -0.715608 -1.130251 45 1 0 6.823955 -0.006447 2.189229 46 1 0 2.663598 3.911572 -1.649324 47 1 0 2.290669 3.009458 -2.651800 48 1 0 -3.059092 -4.273349 1.426866 49 1 0 -4.411099 -3.814242 1.515399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2749937 0.1016443 0.0864828 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2644.9946167178 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.30766214 A.U. after 15 cycles Convg = 0.8590D-08 -V/T = 1.9996 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.85988 -20.46724 -20.42092 -20.41986 -20.40892 Alpha occ. eigenvalues -- -20.30515 -20.28626 -15.50887 -15.48571 -15.46721 Alpha occ. eigenvalues -- -11.25858 -11.25490 -11.24520 -11.19187 -11.18411 Alpha occ. eigenvalues -- -11.17791 -11.14791 -11.14304 -11.14090 -11.13637 Alpha occ. eigenvalues -- -11.13365 -11.13034 -11.12843 -11.11642 -11.10484 Alpha occ. eigenvalues -- -11.10433 -7.39037 -5.28878 -5.28685 -5.28651 Alpha occ. eigenvalues -- -1.32337 -1.28635 -1.27612 -1.25971 -1.22680 Alpha occ. eigenvalues -- -1.15171 -1.12176 -1.09955 -1.06070 -1.02102 Alpha occ. eigenvalues -- -0.97385 -0.95610 -0.94938 -0.92826 -0.91360 Alpha occ. eigenvalues -- -0.88931 -0.87894 -0.81693 -0.78540 -0.76475 Alpha occ. eigenvalues -- -0.74970 -0.72652 -0.72043 -0.69154 -0.66850 Alpha occ. eigenvalues -- -0.63391 -0.62103 -0.61055 -0.60363 -0.59388 Alpha occ. eigenvalues -- -0.59225 -0.57620 -0.57022 -0.55461 -0.53231 Alpha occ. eigenvalues -- -0.52849 -0.52160 -0.51752 -0.51281 -0.51239 Alpha occ. eigenvalues -- -0.50790 -0.49859 -0.49289 -0.48044 -0.47249 Alpha occ. eigenvalues -- -0.46880 -0.46514 -0.46168 -0.44428 -0.43483 Alpha occ. eigenvalues -- -0.42954 -0.42113 -0.41179 -0.40275 -0.39307 Alpha occ. eigenvalues -- -0.39023 -0.37749 -0.36719 -0.32896 -0.32314 Alpha occ. eigenvalues -- -0.32023 -0.31292 -0.31052 -0.30146 -0.30002 Alpha occ. eigenvalues -- -0.27994 -0.27571 -0.24063 -0.23732 -0.22283 Alpha occ. eigenvalues -- -0.19549 -0.19295 Alpha virt. eigenvalues -- 0.22173 0.23551 0.28343 0.28663 0.29609 Alpha virt. eigenvalues -- 0.30741 0.32046 0.34179 0.34409 0.35590 Alpha virt. eigenvalues -- 0.35746 0.36653 0.37501 0.38174 0.38730 Alpha virt. eigenvalues -- 0.39592 0.40136 0.40398 0.40636 0.41463 Alpha virt. eigenvalues -- 0.41854 0.42333 0.42725 0.43863 0.44425 Alpha virt. eigenvalues -- 0.44486 0.45076 0.45481 0.45689 0.46960 Alpha virt. eigenvalues -- 0.47684 0.48778 0.49552 0.50634 0.51643 Alpha virt. eigenvalues -- 0.52743 0.53513 0.54662 0.55471 0.55784 Alpha virt. eigenvalues -- 0.57244 0.58052 0.58453 0.60296 0.60765 Alpha virt. eigenvalues -- 0.61365 0.62216 0.63987 0.66031 0.68029 Alpha virt. eigenvalues -- 0.69808 0.71443 0.74127 0.74641 0.77217 Alpha virt. eigenvalues -- 0.77703 0.79529 0.80291 0.82033 0.82580 Alpha virt. eigenvalues -- 0.82779 0.83266 0.83773 0.84005 0.84467 Alpha virt. eigenvalues -- 0.85176 0.86231 0.86619 0.87438 0.88300 Alpha virt. eigenvalues -- 0.88731 0.89156 0.90269 0.90697 0.92225 Alpha virt. eigenvalues -- 0.92898 0.92981 0.93216 0.93667 0.93971 Alpha virt. eigenvalues -- 0.94830 0.96121 0.97840 0.98823 0.99785 Alpha virt. eigenvalues -- 1.00537 1.01449 1.02727 1.03746 1.04225 Alpha virt. eigenvalues -- 1.05261 1.06620 1.07110 1.07800 1.09250 Alpha virt. eigenvalues -- 1.10008 1.11171 1.11939 1.13379 1.14481 Alpha virt. eigenvalues -- 1.15104 1.15708 1.17133 1.18272 1.18840 Alpha virt. eigenvalues -- 1.19481 1.19894 1.21311 1.21842 1.22271 Alpha virt. eigenvalues -- 1.22671 1.23242 1.23679 1.24255 1.24335 Alpha virt. eigenvalues -- 1.25359 1.25571 1.26221 1.26757 1.27710 Alpha virt. eigenvalues -- 1.27887 1.28713 1.28923 1.29776 1.30308 Alpha virt. eigenvalues -- 1.30480 1.31150 1.31601 1.31706 1.33050 Alpha virt. eigenvalues -- 1.34210 1.35213 1.35616 1.36087 1.37564 Alpha virt. eigenvalues -- 1.38245 1.38846 1.39964 1.40761 1.41863 Alpha virt. eigenvalues -- 1.42941 1.43864 1.44707 1.44972 1.46110 Alpha virt. eigenvalues -- 1.46468 1.46761 1.47666 1.48979 1.50184 Alpha virt. eigenvalues -- 1.50935 1.51415 1.52592 1.53238 1.56333 Alpha virt. eigenvalues -- 1.56772 1.57197 1.58308 1.59617 1.60184 Alpha virt. eigenvalues -- 1.60659 1.61117 1.62109 1.63735 1.64496 Alpha virt. eigenvalues -- 1.65324 1.66494 1.69326 1.70456 1.71747 Alpha virt. eigenvalues -- 1.72946 1.73059 1.77269 1.77821 1.79193 Alpha virt. eigenvalues -- 1.79874 1.81697 1.83071 1.83636 1.83838 Alpha virt. eigenvalues -- 1.84562 1.85325 1.86088 1.86525 1.87330 Alpha virt. eigenvalues -- 1.87498 1.88200 1.91711 1.92226 1.94167 Alpha virt. eigenvalues -- 1.96332 1.97793 2.00615 2.02778 2.04831 Alpha virt. eigenvalues -- 2.06724 2.07429 2.10578 2.11192 2.12982 Alpha virt. eigenvalues -- 2.14536 2.16021 2.17098 2.18046 2.19189 Alpha virt. eigenvalues -- 2.20295 2.20850 2.21043 2.22037 2.22931 Alpha virt. eigenvalues -- 2.23739 2.24685 2.25451 2.26359 2.26730 Alpha virt. eigenvalues -- 2.27840 2.30285 2.31171 2.32967 2.34304 Alpha virt. eigenvalues -- 2.34812 2.35462 2.36946 2.37480 2.37881 Alpha virt. eigenvalues -- 2.38584 2.39741 2.40236 2.40766 2.42653 Alpha virt. eigenvalues -- 2.43504 2.44667 2.45103 2.47073 2.47530 Alpha virt. eigenvalues -- 2.48344 2.48655 2.51974 2.52010 2.52609 Alpha virt. eigenvalues -- 2.53409 2.53863 2.54309 2.55471 2.55927 Alpha virt. eigenvalues -- 2.56889 2.58640 2.60541 2.61075 2.63015 Alpha virt. eigenvalues -- 2.63408 2.64316 2.66356 2.67718 2.68831 Alpha virt. eigenvalues -- 2.70197 2.70832 2.72545 2.73092 2.74844 Alpha virt. eigenvalues -- 2.75550 2.77408 2.78378 2.79074 2.80090 Alpha virt. eigenvalues -- 2.82352 2.84626 2.85947 2.85975 2.86801 Alpha virt. eigenvalues -- 2.88857 2.90182 2.92316 2.94502 2.95199 Alpha virt. eigenvalues -- 2.99130 2.99435 3.02797 3.03115 3.04817 Alpha virt. eigenvalues -- 3.07183 3.08959 3.09343 3.10677 3.13395 Alpha virt. eigenvalues -- 3.15926 3.16893 3.18070 3.19386 3.19959 Alpha virt. eigenvalues -- 3.21250 3.22816 3.25241 3.25775 3.26965 Alpha virt. eigenvalues -- 3.30818 3.33488 3.35899 3.38067 3.39713 Alpha virt. eigenvalues -- 3.40774 3.42156 3.43989 3.45420 3.46552 Alpha virt. eigenvalues -- 3.49281 3.52064 3.63700 3.69340 3.72880 Alpha virt. eigenvalues -- 3.92952 3.94723 4.13514 4.45747 4.49079 Alpha virt. eigenvalues -- 4.56079 4.58247 4.60530 4.61697 4.63804 Alpha virt. eigenvalues -- 4.64414 4.66328 4.70109 4.75635 4.76211 Alpha virt. eigenvalues -- 4.76930 4.78367 4.84859 4.86719 4.88807 Alpha virt. eigenvalues -- 4.92615 4.98057 5.00037 5.03216 5.06739 Alpha virt. eigenvalues -- 5.17574 5.19956 5.24169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205215 0.385285 -0.065873 -0.098269 0.005496 -0.000136 2 C 0.385285 4.100689 0.565940 0.303588 -0.040081 0.000014 3 O -0.065873 0.565940 8.268642 -0.107769 0.013436 0.006961 4 N -0.098269 0.303588 -0.107769 7.377796 0.214143 -0.042435 5 C 0.005496 -0.040081 0.013436 0.214143 5.129072 0.333329 6 C -0.000136 0.000014 0.006961 -0.042435 0.333329 4.232142 7 O -0.000134 0.004773 -0.004331 -0.001280 -0.079594 0.570060 8 C -0.000055 0.003505 0.000519 -0.041013 0.306314 -0.034431 9 O 0.000000 -0.000023 0.000000 0.003777 -0.040290 0.001886 10 H -0.002479 -0.009176 0.001342 0.263065 -0.018861 0.001200 11 N -0.000014 -0.000002 -0.001956 0.002223 -0.097882 0.241678 12 C 0.000000 -0.000007 -0.000060 -0.000088 0.004663 -0.029918 13 H 0.000000 -0.000060 0.000000 0.000038 0.000088 -0.020573 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000001 0.000037 0.000000 18 C 0.000000 -0.000004 0.000000 -0.000051 -0.000096 -0.000001 19 P -0.000002 -0.000100 -0.000008 -0.002290 -0.003525 0.000249 20 O -0.000149 0.000228 -0.000001 -0.014966 -0.003941 0.000014 21 O 0.000000 0.000000 0.000000 -0.000036 0.000241 -0.000001 22 C -0.000001 0.000010 0.000000 -0.000026 0.000012 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000001 0.000017 0.000000 30 H 0.388935 -0.036019 0.001593 0.001574 -0.000121 0.000022 31 H -0.000159 -0.002527 0.002614 -0.045812 0.403030 -0.060258 32 H -0.000018 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0.000001 0.000000 0.000000 18 C -0.068205 0.001420 -0.000143 0.000000 0.000002 0.000000 19 P -0.015986 0.000055 -0.000042 0.000000 0.000000 0.000000 20 O -0.000892 0.000006 0.000000 0.000000 0.000000 0.000000 21 O -0.000095 0.000001 0.000000 0.000000 0.000000 0.000000 22 C 0.379736 -0.000863 -0.003402 -0.000120 -0.000127 0.000007 23 C -0.042563 -0.032757 -0.033847 0.002534 0.002761 0.000174 24 C 0.003782 0.383828 0.004706 -0.031771 0.000208 0.003359 25 C -0.003997 0.003928 0.390317 0.000300 -0.033339 0.003199 26 C -0.000048 -0.031525 0.000060 0.393494 0.003525 -0.036930 27 C 0.000209 0.000113 -0.038064 0.003345 0.392068 -0.038736 28 C -0.000008 0.002824 0.003053 -0.039412 -0.040412 0.394393 29 H 0.011440 -0.000016 0.000016 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000227 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000017 -0.000011 0.000000 0.000000 0.000000 0.000000 37 H 0.569835 -0.000125 0.002594 0.000002 -0.000006 0.000000 38 H -0.000125 0.446523 -0.000158 -0.001762 0.000014 -0.000133 39 H 0.002594 -0.000158 0.497867 0.000015 -0.001892 -0.000144 40 H 0.000002 -0.001762 0.000015 0.492817 -0.000175 -0.002206 41 H -0.000006 0.000014 -0.001892 -0.000175 0.506659 -0.002525 42 H 0.000000 -0.000133 -0.000144 -0.002206 -0.002525 0.508985 43 H -0.020425 0.000657 0.000425 0.000003 0.000005 0.000000 44 H 0.010687 0.002976 0.000012 0.000005 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 C 0.000005 0.000000 0.000000 0.385641 0.383969 0.000000 2 C -0.000001 0.000000 0.000003 -0.023679 -0.010371 0.000000 3 O 0.000000 0.000000 0.000061 0.000616 0.002199 0.000000 4 N 0.000018 0.000000 0.000004 0.001296 0.002293 0.000000 5 C 0.000071 0.000002 -0.000083 -0.000165 0.000011 0.000000 6 C 0.000000 0.000000 -0.001475 -0.000008 0.000001 0.000000 7 O 0.000000 0.000000 0.000404 -0.000001 0.000001 0.000000 8 C -0.000089 -0.000027 -0.000006 0.000002 -0.000010 0.000000 9 O -0.000389 0.000526 0.000000 0.000000 0.000000 -0.000003 10 H 0.000188 -0.000008 0.000000 0.000074 0.000888 0.000000 11 N 0.000000 0.000000 -0.027710 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.402093 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000560 0.000000 0.000000 0.000000 14 C 0.000002 0.001252 0.000000 0.000000 0.000000 0.387598 15 C 0.000027 -0.013833 0.000000 0.000000 0.000000 -0.017824 16 O 0.000007 0.010661 0.000000 0.000000 0.000000 0.000040 17 N 0.004978 -0.045460 0.000000 0.000000 0.000000 -0.000084 18 C -0.030577 0.423695 0.000000 0.000000 0.000000 -0.000161 19 P 0.004685 -0.028890 0.000000 -0.000003 0.000050 0.000124 20 O 0.008268 -0.000125 0.000000 0.000001 0.000135 0.000000 21 O -0.000018 -0.002824 0.000000 0.000000 0.000000 0.000025 22 C 0.389212 -0.069764 0.000000 0.000000 -0.000001 -0.000013 23 C -0.044457 -0.009625 0.000000 0.000000 0.000000 0.000001 24 C -0.002319 0.002075 0.000000 0.000000 0.000000 0.000000 25 C -0.002224 -0.000020 0.000000 0.000000 0.000000 0.000000 26 C -0.000139 0.000065 0.000000 0.000000 0.000000 0.000000 27 C -0.000196 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000030 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000010 0.009071 0.000000 0.000000 0.000000 0.000084 30 H 0.000000 0.000000 0.000000 -0.026086 -0.021108 0.000000 31 H -0.000002 0.000000 0.000005 0.000036 -0.000003 0.000000 32 H -0.000005 0.000001 0.000000 0.000001 -0.000001 0.000000 33 H -0.000002 0.000000 0.000005 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.047350 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.039757 0.000000 0.000000 0.000000 36 H 0.000000 -0.000034 0.000000 0.000000 0.000000 -0.032886 37 H -0.020425 0.010687 0.000000 0.000000 0.000000 0.000000 38 H 0.000657 0.002976 0.000000 0.000000 0.000000 0.000000 39 H 0.000425 0.000012 0.000000 0.000000 0.000000 0.000000 40 H 0.000003 0.000005 0.000000 0.000000 0.000000 0.000000 41 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.468836 -0.003542 0.000000 -0.000001 0.000008 0.000000 44 H -0.003542 0.457071 0.000000 0.000000 0.000000 -0.000026 45 H 0.000000 0.000000 0.519653 0.000000 0.000000 0.000000 46 H -0.000001 0.000000 0.000000 0.527424 -0.058701 0.000000 47 H 0.000008 0.000000 0.000000 -0.058701 0.487844 0.000000 48 H 0.000000 -0.000026 0.000000 0.000000 0.000000 0.502296 49 H 0.000000 -0.000004 0.000000 0.000000 0.000000 -0.051715 49 1 C 0.000000 2 C 0.000000 3 O 0.000000 4 N 0.000000 5 C 0.000000 6 C 0.000000 7 O 0.000000 8 C 0.000000 9 O 0.000000 10 H 0.000000 11 N 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.394482 15 C -0.010529 16 O 0.000421 17 N 0.001540 18 C -0.000042 19 P 0.000015 20 O 0.000000 21 O 0.000000 22 C 0.000013 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C 0.000000 29 H -0.000057 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H -0.022774 37 H 0.000000 38 H 0.000001 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H -0.000004 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H -0.051715 49 H 0.479725 Mulliken atomic charges: 1 1 C -0.587261 2 C 0.758288 3 O -0.683921 4 N -0.818424 5 C -0.016268 6 C 0.799102 7 O -0.655578 8 C -0.017766 9 O -0.778389 10 H 0.463859 11 N -0.784701 12 C -0.269327 13 H 0.383809 14 C -0.589552 15 C 0.743235 16 O -0.626051 17 N -0.522809 18 C -0.366816 19 P 1.415361 20 O -0.872994 21 O -0.792461 22 C -0.395841 23 C 0.023149 24 C -0.223538 25 C -0.222645 26 C -0.187813 27 C -0.187342 28 C -0.208148 29 H 0.375230 30 H 0.180293 31 H 0.182692 32 H 0.253099 33 H 0.165027 34 H 0.133300 35 H 0.201211 36 H 0.137274 37 H 0.160972 38 H 0.221969 39 H 0.178593 40 H 0.182936 41 H 0.173235 42 H 0.170556 43 H 0.226953 44 H 0.256085 45 H 0.193594 46 H 0.193553 47 H 0.212797 48 H 0.212543 49 H 0.208930 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000618 2 C 0.758288 3 O -0.683921 4 N -0.354565 5 C 0.166424 6 C 0.799102 7 O -0.655578 8 C 0.400360 9 O -0.778389 10 H 0.000000 11 N -0.400892 12 C 0.258777 13 H 0.000000 14 C -0.030804 15 C 0.743235 16 O -0.626051 17 N -0.147578 18 C -0.110731 19 P 1.415361 20 O -0.872994 21 O -0.792461 22 C -0.007916 23 C 0.023149 24 C -0.001568 25 C -0.044052 26 C -0.004877 27 C -0.014107 28 C -0.037592 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 Sum of Mulliken charges= -1.00000 Entering OneElI... OneElI was handed117666316 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 117120931 working-precision words and 7584 shell-pairs Electronic moments (au): -204.00000000 -0.95363154 1.74385991 5.05361753 -8814.79543228 -2779.04646969 -1112.12817424 -12.72046411 3.71441014 -21.22136419 -6612.91343200 -1281.42377981 -42.34122715 7240.99415201 -7907.59503523 -8565.92137537 -1882.52300765 -65.35015710 -330.11193585 3507.41574977 ***************-81005.74151038-15923.99342277 68488.37175164 -42999.69644509-14121.65330138 2075.45463068 -3222.36928595 1730.06553234***************-54287.12812690-18343.16428524 4920.23541069 23348.22618109 133.65904542 Electronic spatial extent (au): = 12705.9701 Nuclear moments (au): 203.00000000 0.00000000 0.00000000 0.00000000 8658.81355002 2640.41806803 983.75275921 0.00000000 0.00000000 0.00000000 6517.46344516 1286.00518505 115.83753713 -7243.90518822 7834.59561582 8680.95371082 1947.15496552 107.20629276 401.57059610 -3504.00548113 665237.06549078 70933.57509326 11986.76895868-69612.42660651 44057.50906300 14222.27262380 -2580.29094996 3462.99292893 -1923.34499502121497.10815612 48740.33418670 16052.42577155 -5434.48270268-23892.03936831 -56.58367482 Total moments (au): -1.00000000 -0.95363154 1.74385991 5.05361753 -155.98188225 -138.62840167 -128.37541503 -12.72046411 3.71441014 -21.22136419 -95.44998683 4.58140524 73.49630998 -2.91103621 -72.99941941 115.03233545 64.63195787 41.85613566 71.45866025 3.41026863 -33217.55962456-10072.16641712 -3937.22446409 -1124.05485487 1057.81261791 100.61932241 -504.83631928 240.62364298 -193.27946268 -7387.22840248 -5546.79394020 -2290.73851369 -514.24729200 -543.81318722 77.07537060 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4239 Y= 4.4324 Z= 12.8450 Tot= 13.8028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -209.8010 YY= -186.4599 ZZ= -172.6693 XY= -17.1095 XZ= 4.9960 YZ= -28.5435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1576 YY= 3.1835 ZZ= 16.9741 XY= -17.1095 XZ= 4.9960 YZ= -28.5435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.9376 YYY= 3.2609 ZZZ= 52.3118 XYY= -2.0720 XXY= -51.9582 XXZ= 81.8756 XZZ= 46.0025 YZZ= 29.7916 YYZ= 50.8615 XYZ= 2.4273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12511.3247 YYYY= -3793.6605 ZZZZ= -1482.9474 XXXY= -423.3729 XXXZ= 398.4229 YYYX= 37.8981 YYYZ= -190.1455 ZZZX= 90.6304 ZZZY= -72.7983 XXYY= -2782.3842 XXZZ= -2089.1884 YYZZ= -862.8019 XXYZ= -193.6902 YYXZ= -204.8261 ZZXY= 29.0303 N-N= 2.644994616718D+03 E-N=-9.017633354385D+03 KE= 1.572959619860D+03 Entering OneElI... OneElI was handed117277451 working-precision words. Calculate electrostatic properties NBasis = 440 MinDer = 0 MaxDer = 0 NGrid = 49 NMatD = 1 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 116799084 working-precision words and 6520 shell-pairs -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.018771 0.032665 -0.013894 2 Atom -0.110370 0.061294 0.049075 3 Atom -0.683831 0.989855 -0.306024 4 Atom 0.299346 -0.255763 -0.043582 5 Atom 0.082918 -0.015744 -0.067174 6 Atom 0.305847 -0.521598 0.215751 7 Atom 0.755869 -0.535098 -0.220771 8 Atom -0.413938 0.113993 0.299945 9 Atom -1.556698 1.300644 0.256054 10 Atom -0.068531 0.181019 -0.112488 11 Atom -0.532547 0.988474 -0.455927 12 Atom -0.204400 0.131723 0.072678 13 Atom -0.079057 0.284580 -0.205523 14 Atom 0.117484 0.001094 -0.118578 15 Atom -0.141063 -0.112300 0.253363 16 Atom -0.016574 0.539548 -0.522975 17 Atom 0.114625 0.174788 -0.289412 18 Atom 0.085879 -0.141744 0.055865 19 Atom -0.158712 0.357166 -0.198454 20 Atom 0.199539 0.667301 -0.866840 21 Atom 0.318889 -0.228650 -0.090239 22 Atom -0.048803 -0.029845 0.078649 23 Atom 0.142562 -0.075229 -0.067332 24 Atom 0.103801 -0.060947 -0.042854 25 Atom 0.117300 -0.059065 -0.058235 26 Atom 0.153290 -0.088703 -0.064587 27 Atom 0.141583 -0.083991 -0.057592 28 Atom 0.131731 -0.074734 -0.056997 29 Atom 0.121895 0.221991 -0.343886 30 Atom -0.213109 0.141708 0.071401 31 Atom 0.101073 0.076781 -0.177854 32 Atom 0.104625 0.111573 -0.216199 33 Atom 0.081462 -0.054304 -0.027158 34 Atom 0.121127 0.026197 -0.147325 35 Atom 0.065982 0.001370 -0.067352 36 Atom 0.123317 0.057621 -0.180938 37 Atom -0.084908 0.266112 -0.181204 38 Atom 0.254944 -0.114335 -0.140610 39 Atom -0.304306 0.245803 0.058502 40 Atom -0.298413 0.244846 0.053566 41 Atom 0.263849 -0.122217 -0.141632 42 Atom -0.304353 0.064223 0.240130 43 Atom 0.084195 0.019052 -0.103247 44 Atom -0.008562 0.127860 -0.119298 45 Atom -0.111221 -0.161233 0.272454 46 Atom 0.253808 -0.486124 0.232316 47 Atom -0.112072 0.264519 -0.152446 48 Atom 0.078393 -0.351091 0.272698 49 Atom -0.411207 0.153185 0.258023 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013962 0.033167 0.146358 2 Atom 0.244111 0.360380 -0.198917 3 Atom 0.241876 -0.447951 -0.915877 4 Atom -0.371600 -0.416568 0.484075 5 Atom 0.064903 -0.040636 0.176167 6 Atom -0.200425 -0.069088 0.004877 7 Atom -0.337292 1.221724 -0.294220 8 Atom 0.018167 0.035346 0.005946 9 Atom 0.173550 -0.346404 -0.076815 10 Atom -0.108657 -0.346534 -0.058395 11 Atom 0.250460 -0.015992 0.035525 12 Atom 0.160939 -0.076074 0.073350 13 Atom 0.061099 0.337606 -0.049853 14 Atom -0.064118 -0.003861 0.022898 15 Atom 0.295060 0.179877 -0.171475 16 Atom 0.986157 -0.698497 -0.744838 17 Atom -0.610218 -0.392956 0.157875 18 Atom 0.027028 0.027739 0.047086 19 Atom -0.000140 -0.600923 0.150223 20 Atom -0.156638 0.464984 0.607902 21 Atom 0.057493 -0.150148 -0.840876 22 Atom 0.083299 0.053438 0.008528 23 Atom -0.106524 0.127220 0.290161 24 Atom -0.086539 0.097167 0.268775 25 Atom -0.071423 0.103168 0.232870 26 Atom -0.095479 0.104191 0.260954 27 Atom -0.088571 0.103422 0.257098 28 Atom -0.087830 0.087218 0.228116 29 Atom -0.042020 -0.255258 0.019924 30 Atom -0.064926 0.171015 0.043107 31 Atom 0.071861 0.127204 -0.153158 32 Atom 0.026598 0.079540 -0.120948 33 Atom 0.102661 -0.102947 0.198607 34 Atom 0.015818 -0.019728 0.190968 35 Atom 0.087698 0.100559 -0.172429 36 Atom -0.070902 -0.107633 -0.168770 37 Atom 0.005416 -0.403850 -0.003514 38 Atom 0.010172 -0.002250 -0.408714 39 Atom -0.118027 -0.352242 -0.087631 40 Atom -0.122356 -0.354525 -0.089209 41 Atom 0.016461 0.008467 -0.416044 42 Atom 0.349885 0.132053 -0.095805 43 Atom -0.075215 0.114439 0.172021 44 Atom 0.027259 -0.186017 0.054773 45 Atom -0.396235 -0.068062 -0.065555 46 Atom 0.298214 0.105227 -0.297558 47 Atom -0.056037 -0.407098 -0.050403 48 Atom 0.350722 -0.010881 0.032061 49 Atom -0.294818 0.094918 0.045792 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1410 -18.922 -6.752 -6.312 -0.1348 -0.6322 0.7630 1 C(13) Bbb -0.0223 -2.989 -1.067 -0.997 0.9753 -0.2204 -0.0103 Bcc 0.1633 21.912 7.819 7.309 0.1747 0.7428 0.6463 Baa -0.5595 -75.075 -26.789 -25.042 0.6947 -0.4524 -0.5593 2 C(13) Bbb 0.2210 29.654 10.581 9.892 0.3635 0.8917 -0.2698 Bcc 0.3385 45.421 16.207 15.151 0.6207 -0.0159 0.7839 Baa -1.0540 76.268 27.214 25.440 0.6864 0.2282 0.6905 3 O(17) Bbb -0.4905 35.492 12.665 11.839 0.7024 -0.4540 -0.5483 Bcc 1.5445 -111.760 -39.879 -37.279 0.1883 0.8613 -0.4719 Baa -0.6465 -24.935 -8.897 -8.317 0.0448 0.7939 -0.6064 4 N(14) Bbb -0.2343 -9.038 -3.225 -3.015 0.7202 0.3950 0.5703 Bcc 0.8809 33.973 12.122 11.332 0.6923 -0.4623 -0.5541 Baa -0.2363 -31.715 -11.317 -10.579 0.2243 -0.6476 0.7282 5 C(13) Bbb 0.0895 12.008 4.285 4.005 0.8822 -0.1825 -0.4340 Bcc 0.1469 19.707 7.032 6.573 0.4139 0.7398 0.5304 Baa -0.5677 -76.185 -27.185 -25.412 0.2246 0.9743 0.0137 6 C(13) Bbb 0.1874 25.150 8.974 8.389 0.3716 -0.0987 0.9232 Bcc 0.3803 51.034 18.210 17.023 0.9008 -0.2023 -0.3842 Baa -1.0548 76.326 27.235 25.460 -0.5395 0.1215 0.8332 7 O(17) Bbb -0.6179 44.708 15.953 14.913 0.2316 0.9728 0.0081 Bcc 1.6727 -121.034 -43.188 -40.373 0.8095 -0.1974 0.5530 Baa -0.4163 -55.861 -19.933 -18.633 0.9982 -0.0336 -0.0490 8 C(13) Bbb 0.1143 15.344 5.475 5.118 0.0318 0.9988 -0.0381 Bcc 0.3019 40.517 14.458 13.515 0.0502 0.0364 0.9981 Baa -1.6290 117.876 42.061 39.319 0.9825 -0.0535 0.1784 9 O(17) Bbb 0.3086 -22.329 -7.968 -7.448 -0.1720 0.1059 0.9794 Bcc 1.3204 -95.547 -34.093 -31.871 0.0713 0.9929 -0.0949 Baa -0.4592 -244.992 -87.419 -81.721 0.6803 0.1803 0.7104 10 H(1) Bbb 0.1823 97.291 34.716 32.453 0.2232 0.8723 -0.4351 Bcc 0.2768 147.702 52.704 49.268 0.6981 -0.4545 -0.5532 Baa -0.5766 -22.236 -7.934 -7.417 0.9714 -0.1595 0.1758 11 N(14) Bbb -0.4528 -17.464 -6.232 -5.825 -0.1770 0.0065 0.9842 Bcc 1.0294 39.700 14.166 13.243 0.1581 0.9872 0.0219 Baa -0.2953 -39.629 -14.141 -13.219 0.8882 -0.3793 0.2592 12 C(13) Bbb 0.0855 11.473 4.094 3.827 -0.3552 -0.2091 0.9111 Bcc 0.2098 28.156 10.047 9.392 0.2913 0.9013 0.3205 Baa -0.4935 -263.290 -93.948 -87.824 -0.6372 0.0990 0.7643 13 H(1) Bbb 0.1988 106.045 37.840 35.373 0.7482 -0.1584 0.6443 Bcc 0.2947 157.245 56.109 52.451 0.1848 0.9824 0.0268 Baa -0.1231 -16.520 -5.895 -5.510 -0.0376 -0.1999 0.9791 14 C(13) Bbb -0.0234 -3.140 -1.120 -1.047 0.4106 0.8902 0.1975 Bcc 0.1465 19.659 7.015 6.558 0.9111 -0.4094 -0.0486 Baa -0.5037 -67.588 -24.117 -22.545 0.6880 -0.6553 -0.3119 15 C(13) Bbb 0.1687 22.642 8.079 7.552 0.6899 0.7239 0.0006 Bcc 0.3349 44.946 16.038 14.992 0.2254 -0.2156 0.9501 Baa -1.0163 73.541 26.241 24.531 0.5154 0.0817 0.8530 16 O(17) Bbb -0.7259 52.526 18.742 17.521 -0.6447 0.6927 0.3232 Bcc 1.7422 -126.067 -44.984 -42.051 0.5645 0.7166 -0.4097 Baa -0.6112 -23.572 -8.411 -7.863 0.6718 0.3958 0.6262 17 N(14) Bbb -0.2734 -10.546 -3.763 -3.518 -0.2864 -0.6408 0.7123 Bcc 0.8846 34.118 12.174 11.380 0.6832 -0.6578 -0.3171 Baa -0.1541 -20.683 -7.380 -6.899 -0.0858 0.9745 -0.2072 18 C(13) Bbb 0.0425 5.707 2.036 1.904 -0.5866 0.1187 0.8011 Bcc 0.1116 14.976 5.344 4.996 0.8053 0.1903 0.5615 Baa -0.7901 -170.797 -60.945 -56.972 0.6864 -0.0943 0.7211 19 P(31) Bbb 0.2873 62.112 22.163 20.718 0.4934 0.7889 -0.3664 Bcc 0.5027 108.686 38.782 36.254 -0.5343 0.6073 0.5880 Baa -1.2451 90.098 32.149 30.053 -0.3216 -0.3107 0.8945 20 O(17) Bbb 0.3661 -26.492 -9.453 -8.837 0.9468 -0.1144 0.3007 Bcc 0.8790 -63.605 -22.696 -21.216 0.0089 0.9436 0.3309 Baa -1.0059 72.783 25.971 24.278 0.0453 0.7321 0.6797 21 O(17) Bbb 0.2680 -19.396 -6.921 -6.470 0.9403 -0.2610 0.2185 Bcc 0.7378 -53.387 -19.050 -17.808 -0.3373 -0.6293 0.7002 Baa -0.1291 -17.321 -6.180 -5.778 0.7619 -0.6249 -0.1703 22 C(13) Bbb 0.0187 2.510 0.896 0.837 0.4693 0.7138 -0.5199 Bcc 0.1104 14.811 5.285 4.940 0.4465 0.3161 0.8371 Baa -0.4108 -55.127 -19.671 -18.388 -0.2862 -0.6771 0.6780 23 C(13) Bbb 0.1851 24.842 8.864 8.286 0.8741 -0.4744 -0.1048 Bcc 0.2257 30.284 10.806 10.102 0.3926 0.5626 0.7276 Baa -0.3574 -47.953 -17.111 -15.995 0.2709 0.6888 -0.6724 24 C(13) Bbb 0.1392 18.678 6.665 6.230 0.9556 -0.2765 0.1018 Bcc 0.2182 29.275 10.446 9.765 0.1159 0.6701 0.7332 Baa -0.3260 -43.742 -15.608 -14.591 -0.2688 -0.6731 0.6890 25 C(13) Bbb 0.1385 18.584 6.631 6.199 0.8217 -0.5334 -0.2005 Bcc 0.1875 25.158 8.977 8.392 0.5025 0.5123 0.6965 Baa -0.3755 -50.387 -17.979 -16.807 0.2577 0.6958 -0.6704 26 C(13) Bbb 0.1781 23.901 8.529 7.973 -0.5596 0.6731 0.4835 Bcc 0.1974 26.486 9.451 8.835 0.7876 0.2506 0.5629 Baa -0.3645 -48.913 -17.453 -16.316 0.2587 0.6958 -0.6700 27 C(13) Bbb 0.1680 22.550 8.046 7.522 0.7810 -0.5588 -0.2787 Bcc 0.1965 26.363 9.407 8.794 0.5684 0.4512 0.6880 Baa -0.3275 -43.948 -15.682 -14.660 0.2602 0.6952 -0.6701 28 C(13) Bbb 0.1614 21.662 7.730 7.226 -0.4460 0.7021 0.5551 Bcc 0.1661 22.286 7.952 7.434 0.8564 0.1544 0.4927 Baa -0.4565 -243.584 -86.917 -81.251 0.4036 -0.0019 0.9149 29 H(1) Bbb 0.1814 96.764 34.528 32.277 0.6027 0.7529 -0.2643 Bcc 0.2752 146.820 52.389 48.974 0.6884 -0.6581 -0.3050 Baa -0.3066 -163.569 -58.365 -54.561 0.8905 0.1696 -0.4222 30 H(1) Bbb 0.1419 75.689 27.008 25.247 -0.4247 0.6430 -0.6374 Bcc 0.1647 87.879 31.357 29.313 0.1634 0.7469 0.6446 Baa -0.3023 -161.318 -57.562 -53.810 -0.3398 0.4069 0.8479 31 H(1) Bbb 0.1405 74.962 26.748 25.005 -0.5793 0.6196 -0.5296 Bcc 0.1619 86.356 30.814 28.805 0.7409 0.6712 -0.0252 Baa -0.2745 -146.485 -52.270 -48.862 -0.2160 0.3054 0.9274 32 H(1) Bbb 0.1232 65.718 23.450 21.921 0.9763 0.0542 0.2095 Bcc 0.1514 80.767 28.820 26.941 0.0137 0.9507 -0.3099 Baa -0.2958 -157.810 -56.311 -52.640 -0.3595 0.6792 -0.6399 33 H(1) Bbb 0.1364 72.760 25.963 24.270 0.9112 0.4033 -0.0838 Bcc 0.1594 85.050 30.348 28.369 -0.2012 0.6132 0.7639 Baa -0.2719 -145.087 -51.771 -48.396 0.0639 -0.5407 0.8388 34 H(1) Bbb 0.1225 65.350 23.319 21.799 0.9932 -0.0474 -0.1062 Bcc 0.1494 79.737 28.452 26.597 0.0971 0.8399 0.5340 Baa -0.2629 -140.271 -50.052 -46.789 -0.3758 0.5906 0.7141 35 H(1) Bbb 0.1195 63.744 22.746 21.263 0.9149 0.1140 0.3872 Bcc 0.1434 76.527 27.307 25.527 0.1473 0.7988 -0.5832 Baa -0.3066 -163.577 -58.368 -54.563 0.2860 0.4482 0.8470 36 H(1) Bbb 0.1380 73.614 26.267 24.555 0.4582 0.7123 -0.5316 Bcc 0.1686 89.963 32.101 30.008 0.8416 -0.5401 0.0016 Baa -0.5398 -287.994 -102.764 -96.065 0.6639 -0.0012 0.7478 37 H(1) Bbb 0.2625 140.042 49.970 46.713 -0.3700 0.8685 0.3299 Bcc 0.2773 147.953 52.793 49.352 0.6499 0.4957 -0.5762 Baa -0.5364 -286.216 -102.129 -95.471 -0.0069 0.6957 0.7183 38 H(1) Bbb 0.2523 134.606 48.031 44.900 0.9567 -0.2044 0.2072 Bcc 0.2842 151.610 54.098 50.572 0.2910 0.6886 -0.6642 Baa -0.5462 -291.415 -103.984 -97.206 0.8380 0.1818 0.5145 39 H(1) Bbb 0.2599 138.694 49.489 46.263 -0.4774 0.7009 0.5299 Bcc 0.2862 152.721 54.495 50.942 0.2643 0.6897 -0.6741 Baa -0.5470 -291.867 -104.145 -97.356 0.8335 0.1873 0.5198 40 H(1) Bbb 0.2624 139.989 49.951 46.695 -0.4882 0.6903 0.5340 Bcc 0.2847 151.879 54.194 50.661 0.2588 0.6989 -0.6668 Baa -0.5485 -292.633 -104.419 -97.612 -0.0216 0.6988 0.7150 41 H(1) Bbb 0.2626 140.132 50.003 46.743 0.9649 -0.1726 0.1979 Bcc 0.2858 152.501 54.416 50.869 0.2617 0.6942 -0.6705 Baa -0.5490 -292.927 -104.524 -97.710 0.8368 -0.5090 -0.2018 42 H(1) Bbb 0.2610 139.241 49.685 46.446 0.4812 0.5079 0.7145 Bcc 0.2880 153.686 54.839 51.264 0.2611 0.6950 -0.6699 Baa -0.2766 -147.577 -52.659 -49.226 -0.3547 -0.5360 0.7661 43 H(1) Bbb 0.1335 71.242 25.421 23.764 0.7971 -0.6016 -0.0518 Bcc 0.1431 76.335 27.238 25.463 0.4886 0.5923 0.6407 Baa -0.2672 -142.562 -50.870 -47.554 0.5876 -0.1508 0.7949 44 H(1) Bbb 0.1223 65.251 23.283 21.765 0.7025 0.5826 -0.4088 Bcc 0.1449 77.311 27.586 25.788 -0.4015 0.7987 0.4483 Baa -0.5442 -290.337 -103.600 -96.846 0.6804 0.7237 0.1148 45 H(1) Bbb 0.2598 138.644 49.471 46.247 0.6989 -0.6880 0.1953 Bcc 0.2843 151.694 54.128 50.600 -0.2204 0.0527 0.9740 Baa -0.6984 -372.623 -132.961 -124.294 -0.3152 0.8930 0.3212 46 H(1) Bbb 0.3393 181.058 64.606 60.395 0.0969 -0.3064 0.9470 Bcc 0.3590 191.564 68.355 63.899 0.9441 0.3296 0.0101 Baa -0.5468 -291.756 -104.106 -97.319 0.6869 0.0922 0.7209 47 H(1) Bbb 0.2673 142.605 50.885 47.568 0.3722 0.8073 -0.4580 Bcc 0.2795 149.151 53.221 49.751 0.6242 -0.5829 -0.5202 Baa -0.5489 -292.889 -104.510 -97.697 -0.4881 0.8718 -0.0405 48 H(1) Bbb 0.2683 143.143 51.077 47.747 -0.6100 -0.3076 0.7303 Bcc 0.2807 149.746 53.433 49.950 0.6242 0.3812 0.6820 Baa -0.5508 -293.893 -104.868 -98.032 0.9117 0.3902 -0.1291 49 H(1) Bbb 0.2694 143.721 51.283 47.940 0.2803 -0.3606 0.8896 Bcc 0.2815 150.172 53.585 50.092 -0.3006 0.8472 0.4381 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jun 21 16:35:36 2006, MaxMem= 117964800 cpu: 2.3 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 6 1.50 3 8 1.40 4 7 1.50 5 6 1.50 6 6 1.50 7 8 1.40 8 6 1.50 9 8 1.40 10 1 1.20 11 7 1.50 12 6 1.50 13 1 1.20 14 6 1.50 15 6 1.50 16 8 1.40 17 7 1.50 18 6 1.50 19 15 1.80 20 8 1.40 21 8 1.40 22 6 1.50 23 6 1.50 24 6 1.50 25 6 1.50 26 6 1.50 27 6 1.50 28 6 1.50 29 1 1.20 30 1 1.20 31 1 1.20 32 1 1.20 33 1 1.20 34 1 1.20 35 1 1.20 36 1 1.20 37 1 1.20 38 1 1.20 39 1 1.20 40 1 1.20 41 1 1.20 42 1 1.20 43 1 1.20 44 1 1.20 45 1 1.20 46 1 1.20 47 1 1.20 48 1 1.20 49 1 1.20 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 2.970984 3.068236 -1.939121 Atomic Center 2 is at 3.274855 2.132551 -0.762423 Atomic Center 3 is at 4.131806 2.435010 0.069680 Atomic Center 4 is at 2.582038 0.997303 -0.680625 Atomic Center 5 is at 2.813653 0.045135 0.417445 Atomic Center 6 is at 4.296387 -0.271602 0.557585 Atomic Center 7 is at 4.987760 -0.423532 -0.459951 Atomic Center 8 is at 2.079802 -1.281364 0.169745 Atomic Center 9 is at 0.666079 -1.157063 0.339806 Atomic Center 10 is at 1.915410 0.807060 -1.362599 Atomic Center 11 is at 4.749891 -0.409037 1.804037 Atomic Center 12 is at 6.139785 -0.708701 2.075503 Atomic Center 13 is at 4.123406 -0.313106 2.548483 Atomic Center 14 is at -3.524125 -3.404563 1.375963 Atomic Center 15 is at -3.133368 -2.480744 0.219060 Atomic Center 16 is at -3.723631 -2.563299 -0.865646 Atomic Center 17 is at -2.159791 -1.587924 0.461157 Atomic Center 18 is at -1.812462 -0.888247 -0.276322 Atomic Center 19 is at -0.196521 -1.258065 -0.986085 Atomic Center 20 is at 0.322221 -0.399585 -2.188732 Atomic Center 21 is at -0.250664 -2.607962 -1.645653 Atomic Center 22 is at -1.742907 0.645427 -0.013645 Atomic Center 23 is at -3.019142 1.424239 0.277993 Atomic Center 24 is at -4.197785 1.169227 -0.443803 Atomic Center 25 is at -3.046487 2.396008 1.270264 Atomic Center 26 is at -5.387401 1.881418 -0.171887 Atomic Center 27 is at -4.241158 3.118403 1.553552 Atomic Center 28 is at -5.401723 2.857519 0.832576 Atomic Center 29 is at -1.739336 -1.564901 1.352393 Atomic Center 30 is at 3.949139 3.244868 -2.384781 Atomic Center 31 is at 2.432204 0.505923 1.324796 Atomic Center 32 is at 2.286847 -1.602643 -0.850854 Atomic Center 33 is at 2.472936 -2.024713 0.862982 Atomic Center 34 is at 6.212580 -1.306517 3.006826 Atomic Center 35 is at 6.543328 -1.348363 1.263734 Atomic Center 36 is at -3.206853 -2.917857 2.297475 Atomic Center 37 is at -1.077454 0.624298 0.714954 Atomic Center 38 is at -4.189956 0.480845 -1.151074 Atomic Center 39 is at -2.216540 2.573321 1.774251 Atomic Center 40 is at -6.210141 1.696680 -0.684765 Atomic Center 41 is at -4.265045 3.808716 2.258546 Atomic Center 42 is at -6.227388 3.360160 1.031774 Atomic Center 43 is at -1.366284 1.247238 -0.853902 Atomic Center 44 is at -2.484052 -0.715608 -1.130251 Atomic Center 45 is at 6.823955 -0.006447 2.189229 Atomic Center 46 is at 2.663598 3.911572 -1.649324 Atomic Center 47 is at 2.290669 3.009458 -2.651800 Atomic Center 48 is at -3.059092 -4.273349 1.426866 Atomic Center 49 is at -4.411099 -3.814242 1.515399 ESP Fit Center 50 is at 2.712163 1.268094 -2.989121 ESP Fit Center 51 is at 3.726480 1.413931 -2.989121 ESP Fit Center 52 is at 3.495984 2.158909 -3.757774 ESP Fit Center 53 is at 2.083890 3.506997 0.287577 ESP Fit Center 54 is at 1.529870 2.644925 0.287577 ESP Fit Center 55 is at 1.235877 2.635114 -0.762423 ESP Fit Center 56 is at 5.093508 2.132551 -1.812423 ESP Fit Center 57 is at 4.804804 1.149313 -1.812423 ESP Fit Center 58 is at 3.799855 1.223224 -2.581076 ESP Fit Center 59 is at 4.131806 2.435010 2.029680 ESP Fit Center 60 is at 5.111806 2.435010 1.767090 ESP Fit Center 61 is at 4.621806 3.283715 1.767090 ESP Fit Center 62 is at 3.641806 3.283715 1.767090 ESP Fit Center 63 is at 3.151806 2.435010 1.767090 ESP Fit Center 64 is at 3.641806 1.586305 1.767090 ESP Fit Center 65 is at 5.829216 2.435010 1.049680 ESP Fit Center 66 is at 5.505039 3.432722 1.049680 ESP Fit Center 67 is at 4.656335 4.049343 1.049680 ESP Fit Center 68 is at 3.607278 4.049343 1.049680 ESP Fit Center 69 is at 2.758573 3.432722 1.049680 ESP Fit Center 70 is at 5.505039 1.437297 1.049680 ESP Fit Center 71 is at 6.091806 2.435010 0.069680 ESP Fit Center 72 is at 5.829216 3.415010 0.069680 ESP Fit Center 73 is at 5.111806 4.132420 0.069680 ESP Fit Center 74 is at 4.131806 4.395010 0.069680 ESP Fit Center 75 is at 3.151806 4.132420 0.069680 ESP Fit Center 76 is at 5.829216 1.455010 0.069680 ESP Fit Center 77 is at 5.829216 2.435010 -0.910320 ESP Fit Center 78 is at 5.505039 3.432722 -0.910320 ESP Fit Center 79 is at 4.656335 4.049343 -0.910320 ESP Fit Center 80 is at 5.505039 1.437297 -0.910320 ESP Fit Center 81 is at 1.391073 2.371749 0.369375 ESP Fit Center 82 is at 0.837053 1.509677 0.369375 ESP Fit Center 83 is at 1.010165 2.389860 -0.680625 ESP Fit Center 84 is at 0.543060 1.499866 -0.680625 ESP Fit Center 85 is at 3.632038 0.997303 -2.499278 ESP Fit Center 86 is at 3.107038 0.087976 -2.499278 ESP Fit Center 87 is at 4.549514 -2.356291 0.557585 ESP Fit Center 88 is at 6.947760 -0.423532 -0.459951 ESP Fit Center 89 is at 6.685170 0.556468 -0.459951 ESP Fit Center 90 is at 5.967760 1.273878 -0.459951 ESP Fit Center 91 is at 4.007760 -2.120942 -0.459951 ESP Fit Center 92 is at 4.987760 -2.383532 -0.459951 ESP Fit Center 93 is at 5.967760 -2.120942 -0.459951 ESP Fit Center 94 is at 6.685170 -1.403532 -0.459951 ESP Fit Center 95 is at 6.685170 -0.423532 -1.439951 ESP Fit Center 96 is at 6.360993 0.574180 -1.439951 ESP Fit Center 97 is at 5.512288 1.190801 -1.439951 ESP Fit Center 98 is at 4.463231 -2.037865 -1.439951 ESP Fit Center 99 is at 5.512288 -2.037865 -1.439951 ESP Fit Center 100 is at 6.360993 -1.421245 -1.439951 ESP Fit Center 101 is at 5.967760 -0.423532 -2.157361 ESP Fit Center 102 is at 5.477760 0.425173 -2.157361 ESP Fit Center 103 is at 4.497760 0.425173 -2.157361 ESP Fit Center 104 is at 4.007760 -0.423532 -2.157361 ESP Fit Center 105 is at 4.497760 -1.272237 -2.157361 ESP Fit Center 106 is at 5.477760 -1.272237 -2.157361 ESP Fit Center 107 is at 4.987760 -0.423532 -2.419951 ESP Fit Center 108 is at 1.335132 -3.244898 0.169745 ESP Fit Center 109 is at 0.666079 -1.157063 2.299806 ESP Fit Center 110 is at 0.176079 -0.308358 2.037216 ESP Fit Center 111 is at 0.176079 -2.005768 2.037216 ESP Fit Center 112 is at 1.156079 -2.005768 2.037216 ESP Fit Center 113 is at 0.141550 -2.771395 1.319806 ESP Fit Center 114 is at 0.666079 0.802937 0.339806 ESP Fit Center 115 is at 0.413993 1.353531 -0.843451 ESP Fit Center 116 is at 1.116523 1.387485 -2.721748 ESP Fit Center 117 is at 2.220558 -0.132089 -2.721748 ESP Fit Center 118 is at 1.915410 0.807060 -3.042599 ESP Fit Center 119 is at 5.274891 0.500290 3.622690 ESP Fit Center 120 is at 5.505386 1.245268 2.854037 ESP Fit Center 121 is at 4.491069 1.391105 2.854037 ESP Fit Center 122 is at 4.491069 -2.209179 2.854037 ESP Fit Center 123 is at 5.003018 1.675652 1.804037 ESP Fit Center 124 is at 4.005220 -2.372571 1.804037 ESP Fit Center 125 is at 5.003018 -2.493726 1.804037 ESP Fit Center 126 is at 6.664785 0.200626 3.894156 ESP Fit Center 127 is at 5.614785 0.200626 3.894156 ESP Fit Center 128 is at 5.880963 1.091441 3.125503 ESP Fit Center 129 is at 5.395114 -2.672235 2.075503 ESP Fit Center 130 is at 7.999242 -1.684620 2.075503 ESP Fit Center 131 is at 4.123406 -0.313106 4.228483 ESP Fit Center 132 is at 5.110885 -0.313106 3.907631 ESP Fit Center 133 is at 4.428554 0.626042 3.907631 ESP Fit Center 134 is at 3.324518 0.267320 3.907631 ESP Fit Center 135 is at 3.324518 -0.893532 3.907631 ESP Fit Center 136 is at 4.428554 -1.252255 3.907631 ESP Fit Center 137 is at 4.400856 1.260395 3.067631 ESP Fit Center 138 is at 3.324518 1.070608 3.067631 ESP Fit Center 139 is at 2.621988 0.233365 3.067631 ESP Fit Center 140 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ESP Fit Center 643 is at 0.012568 -4.775878 -2.144100 ESP Fit Center 644 is at 0.989897 -4.405226 -2.144100 ESP Fit Center 645 is at 1.683029 -3.622843 -2.144100 ESP Fit Center 646 is at 1.500638 -2.607962 -3.042271 ESP Fit Center 647 is at -2.001967 -2.607962 -3.042271 ESP Fit Center 648 is at -1.667498 -3.637352 -3.042271 ESP Fit Center 649 is at -0.791847 -4.273550 -3.042271 ESP Fit Center 650 is at 0.290518 -4.273550 -3.042271 ESP Fit Center 651 is at 1.166169 -3.637352 -3.042271 ESP Fit Center 652 is at 0.721235 -2.607962 -3.663824 ESP Fit Center 653 is at -1.222564 -2.607962 -3.663824 ESP Fit Center 654 is at -0.736614 -3.449652 -3.663824 ESP Fit Center 655 is at 0.235285 -3.449652 -3.663824 ESP Fit Center 656 is at -0.250664 -2.607962 -3.885653 ESP Fit Center 657 is at -0.284049 2.474778 0.520406 ESP Fit Center 658 is at -4.247919 0.006153 1.774368 ESP Fit Center 659 is at -2.239659 3.131068 -1.218383 ESP Fit Center 660 is at -3.286181 3.281535 -1.218383 ESP Fit Center 661 is at 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Center 680 is at -5.654440 0.024121 1.324488 ESP Fit Center 681 is at -6.846259 0.052067 0.362163 ESP Fit Center 682 is at -5.908061 -0.399745 0.362163 ESP Fit Center 683 is at -4.607918 3.588247 -1.668263 ESP Fit Center 684 is at -5.654440 3.738714 -1.668263 ESP Fit Center 685 is at -6.616179 3.299503 -1.668263 ESP Fit Center 686 is at -4.866740 2.783228 -2.334213 ESP Fit Center 687 is at -5.908061 2.783228 -2.334213 ESP Fit Center 688 is at -5.387401 1.881418 -2.571887 ESP Fit Center 689 is at -3.199837 3.118403 3.715877 ESP Fit Center 690 is at -4.761819 2.216592 3.715877 ESP Fit Center 691 is at -3.720498 2.216592 3.715877 ESP Fit Center 692 is at -6.041547 3.647045 3.049927 ESP Fit Center 693 is at -5.469936 1.700318 3.049927 ESP Fit Center 694 is at -4.508197 1.261106 3.049927 ESP Fit Center 695 is at -4.761819 0.837240 2.087602 ESP Fit Center 696 is at -2.782300 4.947753 1.019502 ESP Fit Center 697 is at -3.720498 5.399566 1.019502 ESP Fit Center 698 is at -4.761819 5.399566 1.019502 ESP Fit Center 699 is at -3.461676 4.825232 0.057176 ESP Fit Center 700 is at -4.508197 4.975699 0.057176 ESP Fit Center 701 is at -3.720498 4.020213 -0.608774 ESP Fit Center 702 is at -6.443044 2.857519 2.994901 ESP Fit Center 703 is at -5.922384 1.955708 2.994901 ESP Fit Center 704 is at -7.202112 2.328877 2.328952 ESP Fit Center 705 is at -6.630501 1.439434 2.328952 ESP Fit Center 706 is at -5.668762 1.000222 2.328952 ESP Fit Center 707 is at -7.509835 1.842306 1.366626 ESP Fit Center 708 is at -4.881063 5.138681 0.298526 ESP Fit Center 709 is at -5.922384 5.138681 0.298526 ESP Fit Center 710 is at -4.622240 4.564348 -0.663799 ESP Fit Center 711 is at -5.668762 4.714815 -0.663799 ESP Fit Center 712 is at -6.630501 4.275604 -0.663799 ESP Fit Center 713 is at -7.202112 3.386160 -0.663799 ESP Fit Center 714 is at -1.739336 -1.564901 3.272393 ESP Fit Center 715 is at -0.779336 -1.564901 3.015162 ESP Fit Center 716 is at -1.259336 -0.733516 3.015162 ESP Fit Center 717 is at 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Center 736 is at 4.429139 2.413484 -4.047550 ESP Fit Center 737 is at 3.949139 3.244868 -4.304781 ESP Fit Center 738 is at 2.432204 0.505923 3.244796 ESP Fit Center 739 is at 2.912204 1.337307 2.987564 ESP Fit Center 740 is at 1.952204 1.337307 2.987564 ESP Fit Center 741 is at 1.472204 0.505923 2.987564 ESP Fit Center 742 is at 1.952204 -0.325462 2.987564 ESP Fit Center 743 is at 2.946028 2.087310 2.284796 ESP Fit Center 744 is at 1.918381 2.087310 2.284796 ESP Fit Center 745 is at 1.086996 1.483274 2.284796 ESP Fit Center 746 is at 0.769436 0.505923 2.284796 ESP Fit Center 747 is at 1.472204 2.168691 1.324796 ESP Fit Center 748 is at 0.769436 1.465923 1.324796 ESP Fit Center 749 is at 2.286847 -3.522643 -0.850854 ESP Fit Center 750 is at 3.246847 -3.265412 -0.850854 ESP Fit Center 751 is at 3.949616 -2.562643 -0.850854 ESP Fit Center 752 is at 2.800671 -3.184030 -1.810854 ESP Fit Center 753 is at 3.632055 -2.579994 -1.810854 ESP Fit Center 754 is at 3.246847 -1.602643 -2.513622 ESP Fit Center 755 is at 2.766847 -0.771259 -2.513622 ESP Fit Center 756 is at 2.766847 -2.434027 -2.513622 ESP Fit Center 757 is at 2.286847 -1.602643 -2.770854 ESP Fit Center 758 is at 2.472936 -2.024713 2.782982 ESP Fit Center 759 is at 1.512936 -2.024713 2.525750 ESP Fit Center 760 is at 1.992936 -2.856097 2.525750 ESP Fit Center 761 is at 2.952936 -2.856097 2.525750 ESP Fit Center 762 is at 1.127728 -3.002064 1.822982 ESP Fit Center 763 is at 1.959112 -3.606100 1.822982 ESP Fit Center 764 is at 2.986760 -3.606100 1.822982 ESP Fit Center 765 is at 3.818144 -3.002064 1.822982 ESP Fit Center 766 is at 1.512936 -3.687481 0.862982 ESP Fit Center 767 is at 2.472936 -3.944713 0.862982 ESP Fit Center 768 is at 3.432936 -3.687481 0.862982 ESP Fit Center 769 is at 4.135704 -2.984713 0.862982 ESP Fit Center 770 is at 2.986760 -3.606100 -0.097018 ESP Fit Center 771 is at 3.818144 -3.002064 -0.097018 ESP Fit Center 772 is at 6.212580 -1.306517 4.926826 ESP Fit Center 773 is at 7.172580 -1.306517 4.669595 ESP Fit Center 774 is at 6.692580 -0.475132 4.669595 ESP Fit Center 775 is at 5.732580 -0.475132 4.669595 ESP Fit Center 776 is at 5.252580 -1.306517 4.669595 ESP Fit Center 777 is at 5.732580 -2.137901 4.669595 ESP Fit Center 778 is at 6.692580 -2.137901 4.669595 ESP Fit Center 779 is at 7.875349 -1.306517 3.966826 ESP Fit Center 780 is at 4.867372 -2.283868 3.966826 ESP Fit Center 781 is at 5.698756 -2.887904 3.966826 ESP Fit Center 782 is at 6.726404 -2.887904 3.966826 ESP Fit Center 783 is at 7.557788 -2.283868 3.966826 ESP Fit Center 784 is at 5.252580 -2.969286 3.006826 ESP Fit Center 785 is at 6.212580 -3.226517 3.006826 ESP Fit Center 786 is at 7.172580 -2.969286 3.006826 ESP Fit Center 787 is at 7.875349 -2.266517 3.006826 ESP Fit Center 788 is at 7.057152 -2.929750 2.223734 ESP Fit Center 789 is at 8.463328 -1.348363 1.263734 ESP Fit Center 790 is at 5.583328 -3.011131 1.263734 ESP Fit Center 791 is at 6.543328 -3.268363 1.263734 ESP Fit Center 792 is at 7.503328 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Center 886 is at -7.187388 5.022929 1.031774 ESP Fit Center 887 is at -7.890156 4.320160 1.031774 ESP Fit Center 888 is at -8.147388 3.360160 1.031774 ESP Fit Center 889 is at -7.890156 2.400160 1.031774 ESP Fit Center 890 is at -6.741211 4.941547 0.071774 ESP Fit Center 891 is at -7.572596 4.337511 0.071774 ESP Fit Center 892 is at -7.890156 3.360160 0.071774 ESP Fit Center 893 is at 0.296485 2.207238 -0.853902 ESP Fit Center 894 is at -0.406284 2.910007 -0.853902 ESP Fit Center 895 is at -1.366284 3.167238 -0.853902 ESP Fit Center 896 is at -0.021076 2.224589 -1.813902 ESP Fit Center 897 is at -0.852460 2.828625 -1.813902 ESP Fit Center 898 is at -1.880108 2.828625 -1.813902 ESP Fit Center 899 is at -0.886284 2.078623 -2.516671 ESP Fit Center 900 is at -1.846284 2.078623 -2.516671 ESP Fit Center 901 is at -2.326284 1.247238 -2.516671 ESP Fit Center 902 is at -1.366284 1.247238 -2.773902 ESP Fit Center 903 is at -2.004052 0.115776 -2.793020 ESP Fit Center 904 is at -2.964052 0.115776 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4.742956 0.013445 ESP Fit Center 924 is at 2.183598 4.742956 0.013445 ESP Fit Center 925 is at 1.703598 3.911572 0.013445 ESP Fit Center 926 is at 4.008806 4.888922 -0.689324 ESP Fit Center 927 is at 3.177422 5.492959 -0.689324 ESP Fit Center 928 is at 2.149774 5.492959 -0.689324 ESP Fit Center 929 is at 1.318390 4.888922 -0.689324 ESP Fit Center 930 is at 1.000829 3.911572 -0.689324 ESP Fit Center 931 is at 3.623598 5.574340 -1.649324 ESP Fit Center 932 is at 2.663598 5.831572 -1.649324 ESP Fit Center 933 is at 1.703598 5.574340 -1.649324 ESP Fit Center 934 is at 1.000829 4.871572 -1.649324 ESP Fit Center 935 is at 3.177422 5.492959 -2.609324 ESP Fit Center 936 is at 2.149774 5.492959 -2.609324 ESP Fit Center 937 is at 1.318390 4.888922 -2.609324 ESP Fit Center 938 is at 0.627900 3.969458 -2.651800 ESP Fit Center 939 is at 0.370669 3.009458 -2.651800 ESP Fit Center 940 is at 0.627900 2.049458 -2.651800 ESP Fit Center 941 is at 1.776845 4.590845 -3.611800 ESP Fit Center 942 is at 0.945461 3.986808 -3.611800 ESP Fit Center 943 is at 0.627900 3.009458 -3.611800 ESP Fit Center 944 is at 0.945461 2.032107 -3.611800 ESP Fit Center 945 is at 1.776845 1.428070 -3.611800 ESP Fit Center 946 is at 2.770669 3.840842 -4.314568 ESP Fit Center 947 is at 1.810669 3.840842 -4.314568 ESP Fit Center 948 is at 1.330669 3.009458 -4.314568 ESP Fit Center 949 is at 1.810669 2.178073 -4.314568 ESP Fit Center 950 is at 2.770669 2.178073 -4.314568 ESP Fit Center 951 is at 2.290669 3.009458 -4.571800 ESP Fit Center 952 is at -3.539092 -5.104733 3.089635 ESP Fit Center 953 is at -2.579092 -5.104733 3.089635 ESP Fit Center 954 is at -1.396323 -4.273349 2.386866 ESP Fit Center 955 is at -3.572916 -5.854736 2.386866 ESP Fit Center 956 is at -2.545268 -5.854736 2.386866 ESP Fit Center 957 is at -1.713884 -5.250700 2.386866 ESP Fit Center 958 is at -1.139092 -4.273349 1.426866 ESP Fit Center 959 is at -4.019092 -5.936118 1.426866 ESP Fit Center 960 is at -3.059092 -6.193349 1.426866 ESP Fit Center 961 is at -2.099092 -5.936118 1.426866 ESP Fit Center 962 is at -1.396323 -5.233349 1.426866 ESP Fit Center 963 is at -1.396323 -4.273349 0.466866 ESP Fit Center 964 is at -3.572916 -5.854736 0.466866 ESP Fit Center 965 is at -2.545268 -5.854736 0.466866 ESP Fit Center 966 is at -1.713884 -5.250700 0.466866 ESP Fit Center 967 is at -2.579092 -5.104733 -0.235902 ESP Fit Center 968 is at -5.371099 -3.814242 3.178167 ESP Fit Center 969 is at -4.891099 -4.645626 3.178167 ESP Fit Center 970 is at -5.756307 -2.836891 2.475399 ESP Fit Center 971 is at -6.073868 -3.814242 2.475399 ESP Fit Center 972 is at -5.756307 -4.791592 2.475399 ESP Fit Center 973 is at -4.924923 -5.395629 2.475399 ESP Fit Center 974 is at -6.073868 -2.854242 1.515399 ESP Fit Center 975 is at -6.331099 -3.814242 1.515399 ESP Fit Center 976 is at -6.073868 -4.774242 1.515399 ESP Fit Center 977 is at -5.371099 -5.477010 1.515399 ESP Fit Center 978 is at -4.411099 -5.734242 1.515399 ESP Fit Center 979 is at -5.756307 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5.225193 2.435010 2.340122 ESP Fit Center 999 is at 4.678500 3.381911 2.340122 ESP Fit Center 1000 is at 3.585113 3.381911 2.340122 ESP Fit Center 1001 is at 3.038419 2.435010 2.340122 ESP Fit Center 1002 is at 6.102021 2.435010 1.640874 ESP Fit Center 1003 is at 5.789257 3.500189 1.640874 ESP Fit Center 1004 is at 4.950263 4.227181 1.640874 ESP Fit Center 1005 is at 3.851415 4.385171 1.640874 ESP Fit Center 1006 is at 2.841589 3.923999 1.640874 ESP Fit Center 1007 is at 2.241398 2.990084 1.640874 ESP Fit Center 1008 is at 6.588624 2.435010 0.630433 ESP Fit Center 1009 is at 6.345323 3.500983 0.630433 ESP Fit Center 1010 is at 5.663607 4.355828 0.630433 ESP Fit Center 1011 is at 4.678500 4.830231 0.630433 ESP Fit Center 1012 is at 3.585113 4.830231 0.630433 ESP Fit Center 1013 is at 2.600005 4.355828 0.630433 ESP Fit Center 1014 is at 6.588624 2.435010 -0.491073 ESP Fit Center 1015 is at 6.345323 3.500983 -0.491073 ESP Fit Center 1016 is at 5.663607 4.355828 -0.491073 ESP Fit Center 1017 is at 4.678500 4.830231 -0.491073 ESP Fit Center 1018 is at 6.102021 2.435010 -1.501514 ESP Fit Center 1019 is at 1.331786 2.440171 1.228563 ESP Fit Center 1020 is at 3.375143 -0.739356 -2.589813 ESP Fit Center 1021 is at 3.098661 0.102486 -3.175100 ESP Fit Center 1022 is at 6.519561 1.497286 0.100801 ESP Fit Center 1023 is at 7.444578 -0.423532 -1.020704 ESP Fit Center 1024 is at 7.201277 0.642441 -1.020704 ESP Fit Center 1025 is at 6.519561 1.497286 -1.020704 ESP Fit Center 1026 is at 4.441066 -2.818753 -1.020704 ESP Fit Center 1027 is at 5.534453 -2.818753 -1.020704 ESP Fit Center 1028 is at 6.519561 -2.344350 -1.020704 ESP Fit Center 1029 is at 7.201277 -1.489506 -1.020704 ESP Fit Center 1030 is at 6.957975 -0.423532 -2.031146 ESP Fit Center 1031 is at 6.645210 0.641647 -2.031146 ESP Fit Center 1032 is at 5.806217 1.368639 -2.031146 ESP Fit Center 1033 is at 4.707369 -2.373694 -2.031146 ESP Fit Center 1034 is at 5.806217 -2.215703 -2.031146 ESP Fit Center 1035 is at 6.645210 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Center 1054 is at 5.623162 0.186116 4.569977 ESP Fit Center 1055 is at 8.048973 -0.708701 3.984691 ESP Fit Center 1056 is at 5.868079 1.181055 3.984691 ESP Fit Center 1057 is at 8.387229 -1.791013 3.108748 ESP Fit Center 1058 is at 5.106539 -3.203176 2.075503 ESP Fit Center 1059 is at 6.139785 -3.408701 2.075503 ESP Fit Center 1060 is at 8.634259 -1.741946 2.075503 ESP Fit Center 1061 is at 8.634259 -0.708701 1.042257 ESP Fit Center 1062 is at 7.745896 0.323484 0.166314 ESP Fit Center 1063 is at 4.123406 -0.313106 4.708483 ESP Fit Center 1064 is at 4.663406 0.622201 4.419098 ESP Fit Center 1065 is at 3.583406 0.622201 4.419098 ESP Fit Center 1066 is at 3.043406 -0.313106 4.419098 ESP Fit Center 1067 is at 3.583406 -1.248414 4.419098 ESP Fit Center 1068 is at 3.857189 1.538469 3.628483 ESP Fit Center 1069 is at 2.898413 1.100610 3.628483 ESP Fit Center 1070 is at 2.328564 0.213907 3.628483 ESP Fit Center 1071 is at 2.328564 -0.840119 3.628483 ESP Fit Center 1072 is at 2.898413 -1.726822 3.628483 ESP Fit Center 1073 is at -4.040747 -4.299380 3.870438 ESP Fit Center 1074 is at -5.355978 -2.866683 3.285151 ESP Fit Center 1075 is at -3.795831 -5.294319 3.285151 ESP Fit Center 1076 is at -1.918013 -4.436749 3.285151 ESP Fit Center 1077 is at -1.029650 -3.404563 2.409208 ESP Fit Center 1078 is at -5.079404 -1.454305 2.409208 ESP Fit Center 1079 is at -5.771569 -2.322251 2.409208 ESP Fit Center 1080 is at -5.433313 -1.495375 1.375963 ESP Fit Center 1081 is at -6.018600 -2.371318 1.375963 ESP Fit Center 1082 is at -4.774377 -4.847432 -0.533226 ESP Fit Center 1083 is at -3.795831 -5.294319 -0.533226 ESP Fit Center 1084 is at -2.731019 -5.141222 -0.533226 ESP Fit Center 1085 is at -5.380812 -1.398432 1.252305 ESP Fit Center 1086 is at -1.224180 -4.389933 0.219060 ESP Fit Center 1087 is at -2.578296 -4.912677 -0.814186 ESP Fit Center 1088 is at -5.937147 -1.497325 -0.304893 ESP Fit Center 1089 is at -6.180449 -2.563299 -0.304893 ESP Fit Center 1090 is at -5.937147 -3.629273 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is at -5.274404 3.118403 4.048026 ESP Fit Center 1200 is at -4.757781 2.223586 4.048026 ESP Fit Center 1201 is at -3.724536 2.223586 4.048026 ESP Fit Center 1202 is at -6.073011 3.656283 3.462740 ESP Fit Center 1203 is at -6.073011 2.580522 3.462740 ESP Fit Center 1204 is at -5.491411 1.675535 3.462740 ESP Fit Center 1205 is at -4.512864 1.228647 3.462740 ESP Fit Center 1206 is at -4.796231 0.686470 2.586797 ESP Fit Center 1207 is at -2.331970 5.027591 1.553552 ESP Fit Center 1208 is at -3.207913 5.612878 1.553552 ESP Fit Center 1209 is at -5.274404 5.612878 1.553552 ESP Fit Center 1210 is at -2.685879 5.068662 0.520306 ESP Fit Center 1211 is at -3.686086 5.550336 0.520306 ESP Fit Center 1212 is at -4.796231 5.550336 0.520306 ESP Fit Center 1213 is at -3.448053 4.855062 -0.355637 ESP Fit Center 1214 is at -3.724536 4.013220 -0.940923 ESP Fit Center 1215 is at -6.434968 2.857519 3.327051 ESP Fit Center 1216 is at -5.918346 1.962702 3.327051 ESP Fit Center 1217 is at -7.233576 2.319638 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Center 1236 is at -0.165674 -2.576232 2.432393 ESP Fit Center 1237 is at 5.522800 4.256199 -1.304781 ESP Fit Center 1238 is at 6.109139 3.244868 -2.384781 ESP Fit Center 1239 is at 5.861724 4.248670 -2.384781 ESP Fit Center 1240 is at 5.176159 5.022514 -2.384781 ESP Fit Center 1241 is at 5.861724 2.241066 -2.384781 ESP Fit Center 1242 is at 5.819754 3.244868 -3.464781 ESP Fit Center 1243 is at 5.522800 4.256199 -3.464781 ESP Fit Center 1244 is at 4.726221 4.946440 -3.464781 ESP Fit Center 1245 is at 4.726221 1.543297 -3.464781 ESP Fit Center 1246 is at 5.522800 2.233538 -3.464781 ESP Fit Center 1247 is at 5.029139 3.244868 -4.255396 ESP Fit Center 1248 is at 4.489139 4.180176 -4.255396 ESP Fit Center 1249 is at 4.489139 2.309561 -4.255396 ESP Fit Center 1250 is at 3.949139 3.244868 -4.544781 ESP Fit Center 1251 is at 2.972204 1.441230 3.195410 ESP Fit Center 1252 is at 1.892204 1.441230 3.195410 ESP Fit Center 1253 is at 1.352204 0.505923 3.195410 ESP Fit Center 1254 is at 1.892204 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Center 1273 is at 4.046597 -3.036043 1.942982 ESP Fit Center 1274 is at 1.706989 -4.044348 0.862982 ESP Fit Center 1275 is at 2.733295 -4.168964 0.862982 ESP Fit Center 1276 is at 3.699956 -3.802358 0.862982 ESP Fit Center 1277 is at 4.385521 -3.028515 0.862982 ESP Fit Center 1278 is at 3.250017 -3.726284 -0.217018 ESP Fit Center 1279 is at 6.212580 -1.306517 5.166826 ESP Fit Center 1280 is at 7.292580 -1.306517 4.877441 ESP Fit Center 1281 is at 6.752580 -0.371209 4.877441 ESP Fit Center 1282 is at 5.672580 -0.371209 4.877441 ESP Fit Center 1283 is at 5.132580 -1.306517 4.877441 ESP Fit Center 1284 is at 5.672580 -2.241824 4.877441 ESP Fit Center 1285 is at 6.752580 -2.241824 4.877441 ESP Fit Center 1286 is at 8.083195 -1.306517 4.086826 ESP Fit Center 1287 is at 4.417738 -1.833530 4.086826 ESP Fit Center 1288 is at 4.987588 -2.720233 4.086826 ESP Fit Center 1289 is at 5.946364 -3.158092 4.086826 ESP Fit Center 1290 is at 6.989662 -3.008088 4.086826 ESP Fit Center 1291 is at 7.786242 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Fit Center 1310 is at -2.666853 -1.982549 4.168090 ESP Fit Center 1311 is at -3.746853 -1.982549 4.168090 ESP Fit Center 1312 is at -4.286853 -2.917857 4.168090 ESP Fit Center 1313 is at -3.746853 -3.853164 4.168090 ESP Fit Center 1314 is at -2.666853 -3.853164 4.168090 ESP Fit Center 1315 is at -1.336238 -2.917857 3.377475 ESP Fit Center 1316 is at -2.429771 -1.216285 3.377475 ESP Fit Center 1317 is at -3.473069 -1.066282 3.377475 ESP Fit Center 1318 is at -4.431845 -1.504140 3.377475 ESP Fit Center 1319 is at -1.633191 -3.929187 3.377475 ESP Fit Center 1320 is at -1.077454 0.624298 2.874954 ESP Fit Center 1321 is at 0.002546 0.624298 2.585569 ESP Fit Center 1322 is at 0.496208 1.635628 1.794954 ESP Fit Center 1323 is at -5.806739 -0.951500 -1.151074 ESP Fit Center 1324 is at -5.984798 -0.046168 -2.231074 ESP Fit Center 1325 is at -5.414948 -0.932871 -2.231074 ESP Fit Center 1326 is at -3.109956 0.480845 -3.021689 ESP Fit Center 1327 is at -5.269956 0.480845 -3.021689 ESP Fit Center 1328 is at -4.729956 -0.454462 -3.021689 ESP Fit Center 1329 is at -3.649956 -0.454462 -3.021689 ESP Fit Center 1330 is at -4.189956 0.480845 -3.311074 ESP Fit Center 1331 is at -2.216540 2.573321 3.934251 ESP Fit Center 1332 is at -1.136540 2.573321 3.644865 ESP Fit Center 1333 is at -1.676540 3.508629 3.644865 ESP Fit Center 1334 is at -1.676540 1.638014 3.644865 ESP Fit Center 1335 is at -0.345925 2.573321 2.854251 ESP Fit Center 1336 is at -0.642878 3.584652 2.854251 ESP Fit Center 1337 is at -1.439458 4.274892 2.854251 ESP Fit Center 1338 is at -1.439458 0.871750 2.854251 ESP Fit Center 1339 is at -0.642878 1.561991 2.854251 ESP Fit Center 1340 is at -0.056540 2.573321 1.774251 ESP Fit Center 1341 is at -0.303955 3.577123 1.774251 ESP Fit Center 1342 is at -0.989520 4.350966 1.774251 ESP Fit Center 1343 is at -0.642878 3.584652 0.694251 ESP Fit Center 1344 is at -8.004983 2.223693 0.395235 ESP Fit Center 1345 is at -8.004983 1.169667 0.395235 ESP Fit Center 1346 is at -7.826924 3.129025 -0.684765 ESP Fit Center 1347 is at -8.307375 2.213602 -0.684765 ESP Fit Center 1348 is at -8.307375 1.179759 -0.684765 ESP Fit Center 1349 is at -7.826924 0.264335 -0.684765 ESP Fit Center 1350 is at -6.976088 -0.322955 -0.684765 ESP Fit Center 1351 is at -7.435133 3.110397 -1.764765 ESP Fit Center 1352 is at -8.004983 2.223693 -1.764765 ESP Fit Center 1353 is at -8.004983 1.169667 -1.764765 ESP Fit Center 1354 is at -7.435133 0.282964 -1.764765 ESP Fit Center 1355 is at -6.476357 -0.154894 -1.764765 ESP Fit Center 1356 is at -6.750141 2.631988 -2.555380 ESP Fit Center 1357 is at -7.290141 1.696680 -2.555380 ESP Fit Center 1358 is at -6.750141 0.761373 -2.555380 ESP Fit Center 1359 is at -6.210141 1.696680 -2.844765 ESP Fit Center 1360 is at -4.265045 3.808716 4.418546 ESP Fit Center 1361 is at -3.185045 3.808716 4.129161 ESP Fit Center 1362 is at -3.725045 4.744023 4.129161 ESP Fit Center 1363 is at -4.805045 4.744023 4.129161 ESP Fit Center 1364 is at -5.345045 3.808716 4.129161 ESP Fit Center 1365 is at -2.691383 4.820046 3.338546 ESP Fit Center 1366 is at -3.487963 5.510287 3.338546 ESP Fit Center 1367 is at -4.531261 5.660290 3.338546 ESP Fit Center 1368 is at -5.490037 5.222432 3.338546 ESP Fit Center 1369 is at -6.059886 4.335729 3.338546 ESP Fit Center 1370 is at -3.038025 5.586361 2.258546 ESP Fit Center 1371 is at -4.004685 5.952967 2.258546 ESP Fit Center 1372 is at -5.030991 5.828351 2.258546 ESP Fit Center 1373 is at -5.881828 5.241060 2.258546 ESP Fit Center 1374 is at -6.767388 4.295467 2.902389 ESP Fit Center 1375 is at -7.307388 3.360160 2.902389 ESP Fit Center 1376 is at -6.493604 5.211735 2.111774 ESP Fit Center 1377 is at -7.452380 4.773876 2.111774 ESP Fit Center 1378 is at -8.022229 3.887173 2.111774 ESP Fit Center 1379 is at -8.022229 2.833147 2.111774 ESP Fit Center 1380 is at -5.967028 5.504411 1.031774 ESP Fit Center 1381 is at -6.993334 5.379795 1.031774 ESP Fit Center 1382 is at -7.844171 4.792505 1.031774 ESP Fit Center 1383 is at -8.324622 3.877082 1.031774 ESP Fit Center 1384 is at -8.324622 2.843238 1.031774 ESP Fit Center 1385 is at -6.493604 5.211735 -0.048226 ESP Fit Center 1386 is at -7.452380 4.773876 -0.048226 ESP Fit Center 1387 is at -8.022229 3.887173 -0.048226 ESP Fit Center 1388 is at -8.022229 2.833147 -0.048226 ESP Fit Center 1389 is at -0.139264 3.024883 -0.853902 ESP Fit Center 1390 is at -1.105925 3.391490 -0.853902 ESP Fit Center 1391 is at 0.207377 2.258569 -1.933902 ESP Fit Center 1392 is at -0.589203 2.948809 -1.933902 ESP Fit Center 1393 is at -1.632500 3.098813 -1.933902 ESP Fit Center 1394 is at -0.826284 2.182546 -2.724517 ESP Fit Center 1395 is at -1.906284 2.182546 -2.724517 ESP Fit Center 1396 is at -2.446284 1.247238 -2.724517 ESP Fit Center 1397 is at -3.024052 0.219699 -3.000866 ESP Fit Center 1398 is at -3.564052 -0.715608 -3.000866 ESP Fit Center 1399 is at -2.484052 -0.715608 -3.290251 ESP Fit Center 1400 is at 7.903955 -0.006447 4.059844 ESP Fit Center 1401 is at 7.363955 0.928860 4.059844 ESP Fit Center 1402 is at 8.694570 -0.006447 3.269229 ESP Fit Center 1403 is at 8.397617 1.004883 3.269229 ESP Fit Center 1404 is at 7.601037 1.695124 3.269229 ESP Fit Center 1405 is at 6.557739 1.845127 3.269229 ESP Fit Center 1406 is at 8.983955 -0.006447 2.189229 ESP Fit Center 1407 is at 8.736540 0.997355 2.189229 ESP Fit Center 1408 is at 8.050975 1.771198 2.189229 ESP Fit Center 1409 is at 7.084314 2.137804 2.189229 ESP Fit Center 1410 is at 6.058009 2.013188 2.189229 ESP Fit Center 1411 is at 8.694570 -0.006447 1.109229 ESP Fit Center 1412 is at 8.397617 1.004883 1.109229 ESP Fit Center 1413 is at 7.601037 1.695124 1.109229 ESP Fit Center 1414 is at 6.557739 1.845127 1.109229 ESP Fit Center 1415 is at 3.203598 4.846879 0.221291 ESP Fit Center 1416 is at 2.123598 4.846879 0.221291 ESP Fit Center 1417 is at 3.440679 5.613143 -0.569324 ESP Fit Center 1418 is at 2.397382 5.763146 -0.569324 ESP Fit Center 1419 is at 1.438606 5.325288 -0.569324 ESP Fit Center 1420 is at 0.868756 4.438585 -0.569324 ESP Fit Center 1421 is at 3.890618 5.689217 -1.649324 ESP Fit Center 1422 is at 2.923957 6.055823 -1.649324 ESP Fit Center 1423 is at 1.897651 5.931207 -1.649324 ESP Fit Center 1424 is at 1.046815 5.343916 -1.649324 ESP Fit Center 1425 is at 0.566364 4.428493 -1.649324 ESP Fit Center 1426 is at 3.440679 5.613143 -2.729324 ESP Fit Center 1427 is at 2.397382 5.763146 -2.729324 ESP Fit Center 1428 is at 1.438606 5.325288 -2.729324 ESP Fit Center 1429 is at 0.673886 4.441802 -2.651800 ESP Fit Center 1430 is at 0.193435 3.526379 -2.651800 ESP Fit Center 1431 is at 0.193435 2.492536 -2.651800 ESP Fit Center 1432 is at 2.024453 4.861032 -3.731800 ESP Fit Center 1433 is at 1.065677 4.423174 -3.731800 ESP Fit Center 1434 is at 0.495827 3.536471 -3.731800 ESP Fit Center 1435 is at 0.495827 2.482444 -3.731800 ESP Fit Center 1436 is at 1.065677 1.595741 -3.731800 ESP Fit Center 1437 is at 2.024453 1.157883 -3.731800 ESP Fit Center 1438 is at 2.830669 3.944765 -4.522414 ESP Fit Center 1439 is at 1.750669 3.944765 -4.522414 ESP Fit Center 1440 is at 1.210669 3.009458 -4.522414 ESP Fit Center 1441 is at 1.750669 2.074150 -4.522414 ESP Fit Center 1442 is at 2.830669 2.074150 -4.522414 ESP Fit Center 1443 is at 2.290669 3.009458 -4.811800 ESP Fit Center 1444 is at -2.519092 -5.208656 3.297481 ESP Fit Center 1445 is at -1.188477 -4.273349 2.506866 ESP Fit Center 1446 is at -3.325309 -6.124924 2.506866 ESP Fit Center 1447 is at -2.282011 -5.974920 2.506866 ESP Fit Center 1448 is at -1.485431 -5.284680 2.506866 ESP Fit Center 1449 is at -0.899092 -4.273349 1.426866 ESP Fit Center 1450 is at -3.825039 -6.292984 1.426866 ESP Fit Center 1451 is at -2.798733 -6.417600 1.426866 ESP Fit Center 1452 is at -1.832072 -6.050994 1.426866 ESP Fit Center 1453 is at -1.146507 -5.277151 1.426866 ESP Fit Center 1454 is at -3.325309 -6.124924 0.346866 ESP Fit Center 1455 is at -2.282011 -5.974920 0.346866 ESP Fit Center 1456 is at -1.485431 -5.284680 0.346866 ESP Fit Center 1457 is at -2.519092 -5.208656 -0.443749 ESP Fit Center 1458 is at -5.491099 -3.814242 3.386014 ESP Fit Center 1459 is at -4.951099 -4.749549 3.386014 ESP Fit Center 1460 is at -6.205941 -3.287228 2.595399 ESP Fit Center 1461 is at -6.205941 -4.341255 2.595399 ESP Fit Center 1462 is at -5.636091 -5.227958 2.595399 ESP Fit Center 1463 is at -4.677315 -5.665816 2.595399 ESP Fit Center 1464 is at -6.027882 -2.381897 1.515399 ESP Fit Center 1465 is at -6.508333 -3.297320 1.515399 ESP Fit Center 1466 is at -6.508333 -4.331163 1.515399 ESP Fit Center 1467 is at -6.027882 -5.246586 1.515399 ESP Fit Center 1468 is at -5.177046 -5.833877 1.515399 ESP Fit Center 1469 is at -6.205941 -3.287228 0.435399 ESP Fit Center 1470 is at -6.205941 -4.341255 0.435399 ESP Fit Center 1471 is at -5.636091 -5.227958 0.435399 ESP Fit Center 1472 is at -4.677315 -5.665816 0.435399 ESP Fit Center 1473 is at 0.429682 3.608406 -0.439121 ESP Fit Center 1474 is at 4.287884 5.712927 -1.418176 ESP Fit Center 1475 is at 0.066865 3.611110 -1.418176 ESP Fit Center 1476 is at 4.287884 5.712927 -2.460065 ESP Fit Center 1477 is at 0.459083 4.623539 -2.460065 ESP Fit Center 1478 is at 3.773834 5.539153 -3.439121 ESP Fit Center 1479 is at 2.699411 5.652080 -3.439121 ESP Fit Center 1480 is at 1.671946 5.318236 -3.439121 ESP Fit Center 1481 is at 3.773834 0.597319 -3.439121 ESP Fit Center 1482 is at 4.709436 1.137489 -3.439121 ESP Fit Center 1483 is at 3.772055 4.822336 -4.237254 ESP Fit Center 1484 is at 2.696549 4.976971 -4.237254 ESP Fit Center 1485 is at 2.696549 1.159501 -4.237254 ESP Fit Center 1486 is at 3.772055 1.314135 -4.237254 ESP Fit Center 1487 is at 3.484014 3.956830 -4.758198 ESP Fit Center 1488 is at 3.484014 2.179641 -4.758198 ESP Fit Center 1489 is at 2.012046 3.589910 1.535710 ESP Fit Center 1490 is at 1.424604 2.675834 1.535710 ESP Fit Center 1491 is at 1.975817 4.382551 0.737577 ESP Fit Center 1492 is at 1.172967 3.659662 0.737577 ESP Fit Center 1493 is at 4.131806 2.435010 2.869680 ESP Fit Center 1494 is at 5.203320 2.435010 2.656543 ESP Fit Center 1495 is at 4.667563 3.362968 2.656543 ESP Fit Center 1496 is at 3.596049 3.362968 2.656543 ESP Fit Center 1497 is at 3.060293 2.435010 2.656543 ESP Fit Center 1498 is at 6.111705 2.435010 2.049579 ESP Fit Center 1499 is at 5.846449 3.424959 2.049579 ESP Fit Center 1500 is at 5.121756 4.149653 2.049579 ESP Fit Center 1501 is at 4.131806 4.414909 2.049579 ESP Fit Center 1502 is at 3.141857 4.149653 2.049579 ESP Fit Center 1503 is at 2.417163 3.424959 2.049579 ESP Fit Center 1504 is at 6.718669 2.435010 1.141194 ESP Fit Center 1505 is at 6.495023 3.487182 1.141194 ESP Fit Center 1506 is at 5.862755 4.357424 1.141194 ESP Fit Center 1507 is at 4.931191 4.895263 1.141194 ESP Fit Center 1508 is at 3.861405 5.007702 1.141194 ESP Fit Center 1509 is at 2.838375 4.675299 1.141194 ESP Fit Center 1510 is at 6.931806 2.435010 0.069680 ESP Fit Center 1511 is at 6.742728 3.446487 0.069680 ESP Fit Center 1512 is at 6.201031 4.321358 0.069680 ESP Fit Center 1513 is at 5.379874 4.941467 0.069680 ESP Fit Center 1514 is at 4.390158 5.223066 0.069680 ESP Fit Center 1515 is at 6.718669 2.435010 -1.001834 ESP Fit Center 1516 is at 6.495023 3.487182 -1.001834 ESP Fit Center 1517 is at 5.862755 4.357424 -1.001834 ESP Fit Center 1518 is at 0.480150 2.524414 0.819375 ESP Fit Center 1519 is at 3.383109 -0.756798 -2.978758 ESP Fit Center 1520 is at 3.095068 0.108708 -3.499703 ESP Fit Center 1521 is at 4.568986 -3.213422 0.036641 ESP Fit Center 1522 is at 7.598682 0.587945 -0.459951 ESP Fit Center 1523 is at 7.056985 1.462816 -0.459951 ESP Fit Center 1524 is at 5.246111 -3.211588 -0.459951 ESP Fit Center 1525 is at 7.574623 -0.423532 -1.531465 ESP Fit Center 1526 is at 7.350977 0.628640 -1.531465 ESP Fit Center 1527 is at 6.718709 1.498882 -1.531465 ESP Fit Center 1528 is at 4.717359 -2.996224 -1.531465 ESP Fit Center 1529 is at 5.787144 -2.883785 -1.531465 ESP Fit Center 1530 is at 6.718709 -2.345946 -1.531465 ESP Fit Center 1531 is at 7.350977 -1.475704 -1.531465 ESP Fit Center 1532 is at 6.967659 -0.423532 -2.439850 ESP Fit Center 1533 is at 6.702403 0.566417 -2.439850 ESP Fit Center 1534 is at 5.977709 1.291111 -2.439850 ESP Fit Center 1535 is at 4.987760 -2.403431 -2.439850 ESP Fit Center 1536 is at 5.977709 -2.138175 -2.439850 ESP Fit Center 1537 is at 6.702403 -1.413482 -2.439850 ESP Fit Center 1538 is at 6.059273 -0.423532 -3.046814 ESP Fit Center 1539 is at 5.523517 0.504426 -3.046814 ESP Fit Center 1540 is at 4.452003 0.504426 -3.046814 ESP Fit Center 1541 is at 3.916246 -0.423532 -3.046814 ESP Fit Center 1542 is at 4.452003 -1.351490 -3.046814 ESP Fit Center 1543 is at 5.523517 -1.351490 -3.046814 ESP Fit Center 1544 is at 4.987760 -0.423532 -3.259951 ESP Fit Center 1545 is at 1.271286 -4.123004 0.690690 ESP Fit Center 1546 is at 2.352402 -4.223184 -0.351199 ESP Fit Center 1547 is at 3.396702 -3.926055 -0.351199 ESP Fit Center 1548 is at 4.263147 -3.271746 -0.351199 ESP Fit Center 1549 is at 0.666079 -1.157063 3.139806 ESP Fit Center 1550 is at 0.130322 -0.229105 2.926669 ESP Fit Center 1551 is at 0.130322 -2.085021 2.926669 ESP Fit Center 1552 is at 1.201835 -2.085021 2.926669 ESP Fit Center 1553 is at 0.666079 -3.136962 2.319705 ESP Fit Center 1554 is at 4.475456 1.499698 4.102170 ESP Fit Center 1555 is at 5.552740 2.061880 3.304037 ESP Fit Center 1556 is at 4.478318 2.174807 3.304037 ESP Fit Center 1557 is at 3.450852 -2.659037 3.304037 ESP Fit Center 1558 is at 4.478318 -2.992881 3.304037 ESP Fit Center 1559 is at 3.941374 -3.250677 2.324981 ESP Fit Center 1560 is at 6.652815 0.179893 4.894580 ESP Fit Center 1561 is at 5.626755 0.179893 4.894580 ESP Fit Center 1562 is at 7.762027 0.333851 4.373636 ESP Fit Center 1563 is at 6.940856 1.045400 4.373636 ESP Fit Center 1564 is at 5.865350 1.200034 4.373636 ESP Fit Center 1565 is at 8.737861 -0.708701 3.575503 ESP Fit Center 1566 is at 5.868212 1.875143 3.575503 ESP Fit Center 1567 is at 8.513245 -1.765434 3.575503 ESP Fit Center 1568 is at 9.094208 -0.708701 2.596447 ESP Fit Center 1569 is at 5.331268 -3.550341 2.596447 ESP Fit Center 1570 is at 7.456684 -3.353392 2.596447 ESP Fit Center 1571 is at 8.323130 -2.699083 2.596447 ESP Fit Center 1572 is at 8.894702 -1.775962 2.596447 ESP Fit Center 1573 is at 9.094208 -0.708701 1.554558 ESP Fit Center 1574 is at 5.331268 -3.550341 1.554558 ESP Fit Center 1575 is at 8.894702 -1.775962 1.554558 ESP Fit Center 1576 is at 7.762027 0.333851 -0.222631 ESP Fit Center 1577 is at 4.123406 -0.313106 4.948483 ESP Fit Center 1578 is at 4.644066 0.588704 4.710808 ESP Fit Center 1579 is at 3.602745 0.588704 4.710808 ESP Fit Center 1580 is at 3.082085 -0.313106 4.710808 ESP Fit Center 1581 is at 3.602745 -1.214917 4.710808 ESP Fit Center 1582 is at 3.856367 1.544190 4.044858 ESP Fit Center 1583 is at 2.894628 1.104979 4.044858 ESP Fit Center 1584 is at 2.323017 0.215536 4.044858 ESP Fit Center 1585 is at 2.323017 -0.841748 4.044858 ESP Fit Center 1586 is at 2.894628 -1.731191 4.044858 ESP Fit Center 1587 is at -4.037155 -4.293158 4.195041 ESP Fit Center 1588 is at -5.374375 -2.861281 3.674096 ESP Fit Center 1589 is at -4.786934 -4.861923 3.674096 ESP Fit Center 1590 is at -3.798559 -5.313298 3.674096 ESP Fit Center 1591 is at -2.723054 -5.158664 3.674096 ESP Fit Center 1592 is at -1.901883 -4.447115 3.674096 ESP Fit Center 1593 is at -0.926049 -3.404563 2.875963 ESP Fit Center 1594 is at -4.823163 -1.154563 2.875963 ESP Fit Center 1595 is at -5.626013 -1.877453 2.875963 ESP Fit Center 1596 is at -1.150664 -4.461296 2.875963 ESP Fit Center 1597 is at -5.304563 -1.046883 1.896907 ESP Fit Center 1598 is at -6.036026 -1.849260 1.896907 ESP Fit Center 1599 is at -6.036026 -1.849260 0.855018 ESP Fit Center 1600 is at -4.332641 -6.246204 0.855018 ESP Fit Center 1601 is at -4.823163 -5.654563 -0.124037 ESP Fit Center 1602 is at -3.795698 -5.988407 -0.124037 ESP Fit Center 1603 is at -5.235256 -0.953633 1.719060 ESP Fit Center 1604 is 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1622 is at -2.652117 -2.563299 -3.452509 ESP Fit Center 1623 is at -3.187874 -1.635341 -3.452509 ESP Fit Center 1624 is at -4.259387 -1.635341 -3.452509 ESP Fit Center 1625 is at -4.795144 -2.563299 -3.452509 ESP Fit Center 1626 is at -4.259387 -3.491257 -3.452509 ESP Fit Center 1627 is at -3.187874 -3.491257 -3.452509 ESP Fit Center 1628 is at -3.723631 -2.563299 -3.665646 ESP Fit Center 1629 is at -0.421338 -3.518671 1.961157 ESP Fit Center 1630 is at -0.196521 -3.978764 1.371414 ESP Fit Center 1631 is at 0.844646 -3.771663 1.371414 ESP Fit Center 1632 is at -0.196521 -4.532740 0.509409 ESP Fit Center 1633 is at 0.815410 -4.372466 0.509409 ESP Fit Center 1634 is at -2.120345 0.665759 -3.343583 ESP Fit Center 1635 is at 2.317077 -2.299231 -3.343583 ESP Fit Center 1636 is at -2.063988 -0.709727 -4.014598 ESP Fit Center 1637 is at -2.063988 -1.806403 -4.014598 ESP Fit Center 1638 is at 1.440817 -2.310318 -4.014598 ESP Fit Center 1639 is at -1.210758 -1.258065 -4.440259 ESP Fit Center 1640 is at -0.703639 -2.136420 -4.440259 ESP Fit Center 1641 is at 0.310598 -2.136420 -4.440259 ESP Fit Center 1642 is at 0.051820 2.173106 -3.260246 ESP Fit Center 1643 is at -0.971210 1.840704 -3.260246 ESP Fit Center 1644 is at -1.770595 1.120935 -3.260246 ESP Fit Center 1645 is at 2.685438 -1.451757 -3.260246 ESP Fit Center 1646 is at 2.302120 -0.399585 -4.168631 ESP Fit Center 1647 is at 2.036864 0.590364 -4.168631 ESP Fit Center 1648 is at 1.312171 1.315058 -4.168631 ESP Fit Center 1649 is at 0.322221 1.580314 -4.168631 ESP Fit Center 1650 is at -0.667728 1.315058 -4.168631 ESP Fit Center 1651 is at -1.392422 0.590364 -4.168631 ESP Fit Center 1652 is at -1.657678 -0.399585 -4.168631 ESP Fit Center 1653 is at 1.312171 -2.114228 -4.168631 ESP Fit Center 1654 is at 2.036864 -1.389535 -4.168631 ESP Fit Center 1655 is at 1.393735 -0.399585 -4.775595 ESP Fit Center 1656 is at 0.857978 0.528373 -4.775595 ESP Fit Center 1657 is at -0.213536 0.528373 -4.775595 ESP Fit Center 1658 is at -0.749292 -0.399585 -4.775595 ESP Fit Center 1659 is at -0.213536 -1.327543 -4.775595 ESP Fit Center 1660 is at 0.857978 -1.327543 -4.775595 ESP Fit Center 1661 is at 0.322221 -0.399585 -4.988732 ESP Fit Center 1662 is at -0.521065 -5.180654 -0.574140 ESP Fit Center 1663 is at 0.548720 -5.068215 -0.574140 ESP Fit Center 1664 is at 1.480285 -4.530376 -0.574140 ESP Fit Center 1665 is at -1.938041 -4.842411 -1.645653 ESP Fit Center 1666 is at -1.016921 -5.301074 -1.645653 ESP Fit Center 1667 is at 0.007687 -5.396018 -1.645653 ESP Fit Center 1668 is at 0.997403 -5.114420 -1.645653 ESP Fit Center 1669 is at 1.818561 -4.494310 -1.645653 ESP Fit Center 1670 is at -1.544096 -4.848251 -2.717167 ESP Fit Center 1671 is at -0.521065 -5.180654 -2.717167 ESP Fit Center 1672 is at 0.548720 -5.068215 -2.717167 ESP Fit Center 1673 is at 1.480285 -4.530376 -2.717167 ESP Fit Center 1674 is at 2.112552 -3.660134 -2.717167 ESP Fit Center 1675 is at -1.965307 -3.597912 -3.625552 ESP Fit Center 1676 is at -1.240614 -4.322605 -3.625552 ESP Fit Center 1677 is at -0.250664 -4.587861 -3.625552 ESP Fit Center 1678 is at 0.739285 -4.322605 -3.625552 ESP Fit Center 1679 is at 1.463979 -3.597912 -3.625552 ESP Fit Center 1680 is at 0.820849 -2.607962 -4.232516 ESP Fit Center 1681 is at -1.322178 -2.607962 -4.232516 ESP Fit Center 1682 is at -0.786421 -3.535920 -4.232516 ESP Fit Center 1683 is at 0.285093 -3.535920 -4.232516 ESP Fit Center 1684 is at -0.250664 -2.607962 -4.445653 ESP Fit Center 1685 is at -4.281951 -0.033121 2.576126 ESP Fit Center 1686 is at -2.216292 3.895156 -1.222007 ESP Fit Center 1687 is at -2.218071 3.178339 -2.020141 ESP Fit Center 1688 is at -5.978223 -1.188454 0.077141 ESP Fit Center 1689 is at -3.394936 3.640144 -1.943803 ESP Fit Center 1690 is at -2.575543 2.211778 -2.741936 ESP Fit Center 1691 is at -3.396714 2.923327 -2.741936 ESP Fit Center 1692 is at -3.171725 1.169227 -3.262881 ESP Fit Center 1693 is at -3.684755 2.057821 -3.262881 ESP Fit Center 1694 is at -4.710815 2.057821 -3.262881 ESP Fit Center 1695 is at -5.223846 1.169227 -3.262881 ESP Fit Center 1696 is at -3.046487 2.396008 4.270264 ESP Fit Center 1697 is at -2.533457 3.284602 4.089342 ESP Fit Center 1698 is at -3.559517 1.507413 4.089342 ESP Fit Center 1699 is at -2.533457 1.507413 4.089342 ESP Fit Center 1700 is at -3.320921 0.487273 3.568398 ESP Fit Center 1701 is at -2.245416 0.641907 3.568398 ESP Fit Center 1702 is at -4.345525 0.146008 2.770264 ESP Fit Center 1703 is at -1.729587 5.040699 1.791209 ESP Fit Center 1704 is at -0.863142 4.386390 0.749320 ESP Fit Center 1705 is at -1.729587 5.040699 0.749320 ESP Fit Center 1706 is at -1.308035 4.326754 -0.229736 ESP Fit Center 1707 is at -2.243637 4.866925 -0.229736 ESP Fit Center 1708 is at -2.245416 4.150108 -1.027869 ESP Fit Center 1709 is at -6.650210 0.424059 2.126246 ESP Fit Center 1710 is at -5.661836 -0.027317 2.126246 ESP Fit Center 1711 is at -7.489289 0.354307 1.328113 ESP Fit Center 1712 is at -6.686439 -0.368582 1.328113 ESP Fit Center 1713 is at -7.899302 0.326114 0.349057 ESP Fit Center 1714 is at -7.167839 -0.476263 0.349057 ESP Fit Center 1715 is at -6.195917 -0.960222 0.349057 ESP Fit Center 1716 is at -4.584551 4.352335 -1.671887 ESP Fit Center 1717 is at -6.686439 4.131418 -1.671887 ESP Fit Center 1718 is at -4.586330 3.635518 -2.470021 ESP Fit Center 1719 is at -5.661836 3.790153 -2.470021 ESP Fit Center 1720 is at -6.650210 3.338777 -2.470021 ESP Fit Center 1721 is at -4.874371 2.770012 -2.990965 ESP Fit Center 1722 is at -5.900431 2.770012 -2.990965 ESP Fit Center 1723 is at -5.900431 0.992824 -2.990965 ESP Fit Center 1724 is at -5.387401 1.881418 -3.171887 ESP Fit Center 1725 is at -3.215098 3.118403 4.372630 ESP Fit Center 1726 is at -5.267219 3.118403 4.372630 ESP Fit Center 1727 is at -4.754189 2.229808 4.372630 ESP Fit Center 1728 is at -3.728128 2.229808 4.372630 ESP Fit Center 1729 is at -6.091409 3.661685 3.851685 ESP Fit Center 1730 is at -6.091409 2.575120 3.851685 ESP Fit Center 1731 is at -5.503968 1.661044 3.851685 ESP Fit Center 1732 is at -4.515593 1.209668 3.851685 ESP Fit Center 1733 is at -2.924259 5.763094 1.032607 ESP Fit Center 1734 is at -3.968559 6.060223 1.032607 ESP Fit Center 1735 is at -5.049675 5.960043 1.032607 ESP Fit Center 1736 is at -3.438309 5.589320 0.053552 ESP Fit Center 1737 is at -4.512731 5.702247 0.053552 ESP Fit Center 1738 is at -3.440088 4.872503 -0.744582 ESP Fit Center 1739 is at -6.427784 2.857519 3.651654 ESP Fit Center 1740 is at -7.251974 2.314236 3.130709 ESP Fit Center 1741 is at -6.664532 1.400159 3.130709 ESP Fit Center 1742 is at -5.676158 0.948784 3.130709 ESP Fit Center 1743 is at -7.503611 1.330408 2.332576 ESP Fit Center 1744 is at -6.700761 0.607519 2.332576 ESP Fit Center 1745 is at -7.913625 1.302215 1.353521 ESP Fit Center 1746 is at -5.129123 5.799339 0.311632 ESP Fit Center 1747 is at -6.210240 5.699159 0.311632 ESP Fit Center 1748 is at -4.598874 5.328436 -0.667424 ESP Fit Center 1749 is at -5.673296 5.441362 -0.667424 ESP Fit Center 1750 is at -6.700761 5.107519 -0.667424 ESP Fit Center 1751 is at -7.943025 3.397689 -0.667424 ESP Fit Center 1752 is at -4.600652 4.611619 -1.465557 ESP Fit Center 1753 is at -5.676158 4.766254 -1.465557 ESP Fit Center 1754 is at -6.664532 4.314878 -1.465557 ESP Fit Center 1755 is at -1.739336 -1.564901 3.752393 ESP Fit Center 1756 is at -0.698015 -1.564901 3.514718 ESP Fit Center 1757 is at -1.218675 -0.663090 3.514718 ESP Fit Center 1758 is at -2.259996 -0.663090 3.514718 ESP Fit Center 1759 is at -0.160811 -2.579357 2.848769 ESP Fit Center 1760 is at 6.288966 3.244868 -1.850731 ESP Fit Center 1761 is at 6.057250 4.260081 -1.850731 ESP Fit Center 1762 is at 5.407997 5.074219 -1.850731 ESP Fit Center 1763 is at 6.288966 3.244868 -2.918831 ESP Fit Center 1764 is at 6.057250 4.260081 -2.918831 ESP Fit Center 1765 is at 5.407997 5.074219 -2.918831 ESP Fit Center 1766 is at 4.469800 5.526031 -2.918831 ESP Fit Center 1767 is at 5.407997 1.415518 -2.918831 ESP Fit Center 1768 is at 6.057250 2.229656 -2.918831 ESP Fit Center 1769 is at 5.825535 3.244868 -3.881157 ESP Fit Center 1770 is at 5.527663 4.259324 -3.881157 ESP Fit Center 1771 is at 4.728622 4.951698 -3.881157 ESP Fit Center 1772 is at 4.728622 1.538039 -3.881157 ESP Fit Center 1773 is at 5.527663 2.230412 -3.881157 ESP Fit Center 1774 is at 4.990460 3.244868 -4.547106 ESP Fit Center 1775 is at 4.469800 4.146679 -4.547106 ESP Fit Center 1776 is at 4.469800 2.343058 -4.547106 ESP Fit Center 1777 is at 3.949139 3.244868 -4.784781 ESP Fit Center 1778 is at 1.911544 1.407733 3.487121 ESP Fit Center 1779 is at 1.390883 0.505923 3.487121 ESP Fit Center 1780 is at 1.911544 -0.395888 3.487121 ESP Fit Center 1781 is at 3.211687 2.212752 2.821171 ESP Fit Center 1782 is at 2.165165 2.363219 2.821171 ESP Fit Center 1783 is at 1.203427 1.924008 2.821171 ESP Fit Center 1784 is at 0.631816 1.034564 2.821171 ESP Fit Center 1785 is at 1.911544 2.787085 1.858846 ESP Fit Center 1786 is at 0.973346 2.335273 1.858846 ESP Fit Center 1787 is at 2.807507 -3.883806 -1.384904 ESP Fit Center 1788 is at 3.745705 -3.431993 -1.384904 ESP Fit Center 1789 is at 3.066330 -3.309472 -2.347229 ESP Fit Center 1790 is at 3.865371 -2.617099 -2.347229 ESP Fit Center 1791 is at 3.328168 -1.602643 -3.013179 ESP Fit Center 1792 is at 2.807507 -2.504453 -3.013179 ESP Fit Center 1793 is at 2.472936 -2.024713 3.262982 ESP Fit Center 1794 is at 1.431615 -2.024713 3.025307 ESP Fit Center 1795 is at 1.952275 -2.926523 3.025307 ESP Fit Center 1796 is at 2.993596 -2.926523 3.025307 ESP Fit Center 1797 is at 1.244158 -3.442798 2.359357 ESP Fit Center 1798 is at 2.205897 -3.882009 2.359357 ESP Fit Center 1799 is at 3.252419 -3.731542 2.359357 ESP Fit Center 1800 is at 1.014077 -3.854063 1.397032 ESP Fit Center 1801 is at 1.952275 -4.305875 1.397032 ESP Fit Center 1802 is at 2.993596 -4.305875 1.397032 ESP Fit Center 1803 is at 3.931794 -3.854063 1.397032 ESP Fit Center 1804 is at 1.952275 -4.305875 0.328931 ESP Fit Center 1805 is at 2.993596 -4.305875 0.328931 ESP Fit Center 1806 is at 3.931794 -3.854063 0.328931 ESP Fit Center 1807 is at 6.212580 -1.306517 5.406826 ESP Fit Center 1808 is at 7.253901 -1.306517 5.169152 ESP Fit Center 1809 is at 6.733241 -0.404706 5.169152 ESP Fit Center 1810 is at 5.691920 -0.404706 5.169152 ESP Fit Center 1811 is at 5.171259 -1.306517 5.169152 ESP Fit Center 1812 is at 5.691920 -2.208327 5.169152 ESP Fit Center 1813 is at 6.733241 -2.208327 5.169152 ESP Fit Center 1814 is at 8.088976 -1.306517 4.503202 ESP Fit Center 1815 is at 4.412192 -1.835159 4.503202 ESP Fit Center 1816 is at 4.983802 -2.724602 4.503202 ESP Fit Center 1817 is at 5.945541 -3.163813 4.503202 ESP Fit Center 1818 is at 6.992063 -3.013346 4.503202 ESP Fit Center 1819 is at 7.791105 -2.320973 4.503202 ESP Fit Center 1820 is at 4.753722 -3.135867 3.540877 ESP Fit Center 1821 is at 5.691920 -3.587679 3.540877 ESP Fit Center 1822 is at 6.733241 -3.587679 3.540877 ESP Fit Center 1823 is at 7.671438 -3.135867 3.540877 ESP Fit Center 1824 is at 8.320691 -2.321730 3.540877 ESP Fit Center 1825 is at 7.063989 -3.629525 1.797785 ESP Fit Center 1826 is at 8.002187 -3.177713 1.797785 ESP Fit Center 1827 is at 8.651440 -2.363576 1.797785 ESP Fit Center 1828 is at 8.883155 -1.348363 0.729684 ESP Fit Center 1829 is at 6.022668 -3.629525 0.729684 ESP Fit Center 1830 is at 7.063989 -3.629525 0.729684 ESP Fit Center 1831 is at 8.002187 -3.177713 0.729684 ESP Fit Center 1832 is at 8.651440 -2.363576 0.729684 ESP Fit Center 1833 is at 8.419724 -1.348363 -0.232641 ESP Fit Center 1834 is at 8.121853 -0.333907 -0.232641 ESP Fit Center 1835 is at 6.276289 -3.205659 -0.232641 ESP Fit Center 1836 is at 7.322811 -3.055192 -0.232641 ESP Fit Center 1837 is at 8.121853 -2.362819 -0.232641 ESP Fit Center 1838 is at -3.206853 -2.917857 4.697475 ESP Fit Center 1839 is at -2.165532 -2.917857 4.459800 ESP Fit Center 1840 is at -2.686192 -2.016046 4.459800 ESP Fit Center 1841 is at -3.727513 -2.016046 4.459800 ESP Fit Center 1842 is at -4.248174 -2.917857 4.459800 ESP Fit Center 1843 is at -3.727513 -3.819667 4.459800 ESP Fit Center 1844 is at -2.686192 -3.819667 4.459800 ESP Fit Center 1845 is at -1.330457 -2.917857 3.793850 ESP Fit Center 1846 is at -1.628328 -1.903401 3.793850 ESP Fit Center 1847 is at -2.427370 -1.211027 3.793850 ESP Fit Center 1848 is at -3.473892 -1.060560 3.793850 ESP Fit Center 1849 is at -4.435631 -1.499771 3.793850 ESP Fit Center 1850 is at -5.007241 -2.389215 3.793850 ESP Fit Center 1851 is at -1.628328 -3.932313 3.793850 ESP Fit Center 1852 is at -1.077454 0.624298 3.114954 ESP Fit Center 1853 is at -0.036133 0.624298 2.877280 ESP Fit Center 1854 is at 0.501071 1.638754 2.211330 ESP Fit Center 1855 is at 0.381405 2.453648 1.249005 ESP Fit Center 1856 is at -5.990344 -0.047797 -2.647450 ESP Fit Center 1857 is at -5.418734 -0.937240 -2.647450 ESP Fit Center 1858 is at -3.148635 0.480845 -3.313400 ESP Fit Center 1859 is at -5.231277 0.480845 -3.313400 ESP Fit Center 1860 is at -4.710617 -0.420965 -3.313400 ESP Fit Center 1861 is at -3.669296 -0.420965 -3.313400 ESP Fit Center 1862 is at -4.189956 0.480845 -3.551074 ESP Fit Center 1863 is at -2.216540 2.573321 4.174251 ESP Fit Center 1864 is at -1.175219 2.573321 3.936576 ESP Fit Center 1865 is at -1.695879 3.475132 3.936576 ESP Fit Center 1866 is at -1.695879 1.671511 3.936576 ESP Fit Center 1867 is at -0.340144 2.573321 3.270626 ESP Fit Center 1868 is at -0.638015 3.587777 3.270626 ESP Fit Center 1869 is at -1.437057 4.280151 3.270626 ESP Fit Center 1870 is at -0.638015 1.558865 3.270626 ESP Fit Center 1871 is at 0.123287 2.573321 2.308301 ESP Fit Center 1872 is at -0.108428 3.588534 2.308301 ESP Fit Center 1873 is at -0.757681 4.402672 2.308301 ESP Fit Center 1874 is at -0.108428 3.588534 1.240200 ESP Fit Center 1875 is at -0.757681 4.402672 1.240200 ESP Fit Center 1876 is at -8.318252 2.711893 -0.150715 ESP Fit Center 1877 is at -8.549968 1.696680 -0.150715 ESP Fit Center 1878 is at -8.318252 0.681467 -0.150715 ESP Fit Center 1879 is at -7.668999 -0.132670 -0.150715 ESP Fit Center 1880 is at -7.668999 3.526031 -1.218815 ESP Fit Center 1881 is at -8.318252 2.711893 -1.218815 ESP Fit Center 1882 is at -8.549968 1.696680 -1.218815 ESP Fit Center 1883 is at -8.318252 0.681467 -1.218815 ESP Fit Center 1884 is at -7.668999 -0.132670 -1.218815 ESP Fit Center 1885 is at -7.438919 3.114765 -2.181140 ESP Fit Center 1886 is at -8.010529 2.225322 -2.181140 ESP Fit Center 1887 is at -8.010529 1.168039 -2.181140 ESP Fit Center 1888 is at -7.438919 0.278595 -2.181140 ESP Fit Center 1889 is at -6.477180 -0.160616 -2.181140 ESP Fit Center 1890 is at -6.730801 2.598491 -2.847090 ESP Fit Center 1891 is at -7.251462 1.696680 -2.847090 ESP Fit Center 1892 is at -6.730801 0.794870 -2.847090 ESP Fit Center 1893 is at -6.210141 1.696680 -3.084765 ESP Fit Center 1894 is at -4.265045 3.808716 4.658546 ESP Fit Center 1895 is at -3.223724 3.808716 4.420871 ESP Fit Center 1896 is at -3.744384 4.710526 4.420871 ESP Fit Center 1897 is at -4.785705 4.710526 4.420871 ESP Fit Center 1898 is at -5.306366 3.808716 4.420871 ESP Fit Center 1899 is at -2.686520 4.823172 3.754922 ESP Fit Center 1900 is at -3.485562 5.515545 3.754922 ESP Fit Center 1901 is at -4.532083 5.666012 3.754922 ESP Fit Center 1902 is at -5.493822 5.226801 3.754922 ESP Fit Center 1903 is at -6.065433 4.337357 3.754922 ESP Fit Center 1904 is at -2.806186 5.638066 2.792596 ESP Fit Center 1905 is at -3.744384 6.089878 2.792596 ESP Fit Center 1906 is at -4.785705 6.089878 2.792596 ESP Fit Center 1907 is at -5.723903 5.638066 2.792596 ESP Fit Center 1908 is at -3.744384 6.089878 1.724496 ESP Fit Center 1909 is at -4.785705 6.089878 1.724496 ESP Fit Center 1910 is at -6.748048 4.261970 3.194099 ESP Fit Center 1911 is at -7.268709 3.360160 3.194099 ESP Fit Center 1912 is at -6.494427 5.217456 2.528149 ESP Fit Center 1913 is at -7.456165 4.778245 2.528149 ESP Fit Center 1914 is at -8.027776 3.888802 2.528149 ESP Fit Center 1915 is at -8.027776 2.831518 2.528149 ESP Fit Center 1916 is at -6.748048 5.641323 1.565824 ESP Fit Center 1917 is at -7.686246 5.189510 1.565824 ESP Fit Center 1918 is at -8.335499 4.375373 1.565824 ESP Fit Center 1919 is at -8.567215 3.360160 1.565824 ESP Fit Center 1920 is at -8.335499 2.344947 1.565824 ESP Fit Center 1921 is at -6.748048 5.641323 0.497724 ESP Fit Center 1922 is at -7.686246 5.189510 0.497724 ESP Fit Center 1923 is at -8.335499 4.375373 0.497724 ESP Fit Center 1924 is at -8.567215 3.360160 0.497724 ESP Fit Center 1925 is at -7.456165 4.778245 -0.464602 ESP Fit Center 1926 is at -8.027776 3.888802 -0.464602 ESP Fit Center 1927 is at 0.092574 3.076589 -0.319852 ESP Fit Center 1928 is at -0.845624 3.528401 -1.387952 ESP Fit Center 1929 is at -0.586801 2.954068 -2.350278 ESP Fit Center 1930 is at -1.633323 3.104535 -2.350278 ESP Fit Center 1931 is at -0.845624 2.149049 -3.016227 ESP Fit Center 1932 is at -1.886945 2.149049 -3.016227 ESP Fit Center 1933 is at -2.407605 1.247238 -3.016227 ESP Fit Center 1934 is at -3.004713 0.186202 -3.292577 ESP Fit Center 1935 is at -3.525373 -0.715608 -3.292577 ESP Fit Center 1936 is at 7.344616 0.895363 4.351555 ESP Fit Center 1937 is at 8.700351 -0.006447 3.685605 ESP Fit Center 1938 is at 8.402480 1.008009 3.685605 ESP Fit Center 1939 is at 7.603438 1.700382 3.685605 ESP Fit Center 1940 is at 6.556916 1.850849 3.685605 ESP Fit Center 1941 is at 9.163782 -0.006447 2.723280 ESP Fit Center 1942 is at 8.932066 1.008765 2.723280 ESP Fit Center 1943 is at 8.282813 1.822903 2.723280 ESP Fit Center 1944 is at 7.344616 2.274715 2.723280 ESP Fit Center 1945 is at 6.303295 2.274715 2.723280 ESP Fit Center 1946 is at 9.163782 -0.006447 1.655179 ESP Fit Center 1947 is at 8.932066 1.008765 1.655179 ESP Fit Center 1948 is at 8.282813 1.822903 1.655179 ESP Fit Center 1949 is at 7.344616 2.274715 1.655179 ESP Fit Center 1950 is at 8.402480 1.008009 0.692854 ESP Fit Center 1951 is at 7.603438 1.700382 0.692854 ESP Fit Center 1952 is at 2.142937 4.813382 0.513001 ESP Fit Center 1953 is at 3.443081 5.618401 -0.152948 ESP Fit Center 1954 is at 2.396559 5.768868 -0.152948 ESP Fit Center 1955 is at 1.434820 5.329657 -0.152948 ESP Fit Center 1956 is at 0.863210 4.440213 -0.152948 ESP Fit Center 1957 is at 4.122456 5.740922 -1.115274 ESP Fit Center 1958 is at 3.184258 6.192734 -1.115274 ESP Fit Center 1959 is at 2.142937 6.192734 -1.115274 ESP Fit Center 1960 is at 1.204740 5.740922 -1.115274 ESP Fit Center 1961 is at 0.555487 4.926784 -1.115274 ESP Fit Center 1962 is at 3.184258 6.192734 -2.183374 ESP Fit Center 1963 is at 2.142937 6.192734 -2.183374 ESP Fit Center 1964 is at 1.204740 5.740922 -2.183374 ESP Fit Center 1965 is at 0.555487 4.926784 -2.183374 ESP Fit Center 1966 is at 2.396559 5.768868 -3.145699 ESP Fit Center 1967 is at -0.049158 3.009458 -2.117749 ESP Fit Center 1968 is at 0.831811 4.838808 -3.185850 ESP Fit Center 1969 is at 0.182558 4.024670 -3.185850 ESP Fit Center 1970 is at -0.049158 3.009458 -3.185850 ESP Fit Center 1971 is at 2.023630 4.866754 -4.148175 ESP Fit Center 1972 is at 1.061891 4.427543 -4.148175 ESP Fit Center 1973 is at 0.490281 3.538099 -4.148175 ESP Fit Center 1974 is at 0.490281 2.480816 -4.148175 ESP Fit Center 1975 is at 1.061891 1.591372 -4.148175 ESP Fit Center 1976 is at 2.023630 1.152161 -4.148175 ESP Fit Center 1977 is at 2.811329 3.911268 -4.814125 ESP Fit Center 1978 is at 1.770008 3.911268 -4.814125 ESP Fit Center 1979 is at 1.249348 3.009458 -4.814125 ESP Fit Center 1980 is at 1.770008 2.107647 -4.814125 ESP Fit Center 1981 is at 2.811329 2.107647 -4.814125 ESP Fit Center 1982 is at 2.290669 3.009458 -5.051800 ESP Fit Center 1983 is at -2.538432 -5.175159 3.589192 ESP Fit Center 1984 is at -3.326131 -6.130645 2.923242 ESP Fit Center 1985 is at -2.279609 -5.980178 2.923242 ESP Fit Center 1986 is at -1.480568 -5.287805 2.923242 ESP Fit Center 1987 is at -3.579753 -6.554512 1.960917 ESP Fit Center 1988 is at -2.538432 -6.554512 1.960917 ESP Fit Center 1989 is at -1.600234 -6.102699 1.960917 ESP Fit Center 1990 is at -0.950981 -5.288562 1.960917 ESP Fit Center 1991 is at -3.579753 -6.554512 0.892816 ESP Fit Center 1992 is at -2.538432 -6.554512 0.892816 ESP Fit Center 1993 is at -1.600234 -6.102699 0.892816 ESP Fit Center 1994 is at -0.950981 -5.288562 0.892816 ESP Fit Center 1995 is at -3.326131 -6.130645 -0.069509 ESP Fit Center 1996 is at -2.279609 -5.980178 -0.069509 ESP Fit Center 1997 is at -1.480568 -5.287805 -0.069509 ESP Fit Center 1998 is at -5.452420 -3.814242 3.677724 ESP Fit Center 1999 is at -6.211488 -3.285600 3.011774 ESP Fit Center 2000 is at -6.211488 -4.342883 3.011774 ESP Fit Center 2001 is at -5.639877 -5.232327 3.011774 ESP Fit Center 2002 is at -4.678138 -5.671538 3.011774 ESP Fit Center 2003 is at -6.519210 -2.799029 2.049449 ESP Fit Center 2004 is at -6.750926 -3.814242 2.049449 ESP Fit Center 2005 is at -6.519210 -4.829454 2.049449 ESP Fit Center 2006 is at -5.869957 -5.643592 2.049449 ESP Fit Center 2007 is at -4.931760 -6.095404 2.049449 ESP Fit Center 2008 is at -6.519210 -2.799029 0.981348 ESP Fit Center 2009 is at -6.750926 -3.814242 0.981348 ESP Fit Center 2010 is at -6.519210 -4.829454 0.981348 ESP Fit Center 2011 is at -5.869957 -5.643592 0.981348 ESP Fit Center 2012 is at -4.931760 -6.095404 0.981348 ESP Fit Center 2013 is at -6.211488 -4.342883 0.019023 ESP Fit Center 2014 is at -5.639877 -5.232327 0.019023 Entering OneElI... OneElI was handed117835006 working-precision words. Calculate electrostatic properties NBasis = 440 MinDer = 0 MaxDer = 0 NGrid = 2014 NMatD = 1 Requested accuracy = 0.1000D-05 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 117447821 working-precision words and 3826 shell-pairs 1965 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00161 RRMS= 0.01612: Charge= -1.00000 Dipole= -2.4440 4.4987 12.8716 Tot= 13.8524 1 1 C -0.663151 2 C 0.823972 3 O -0.683826 4 N -0.411916 5 C -0.235652 6 C 0.789014 7 O -0.599270 8 C 0.043808 9 O -0.409190 10 H 0.282665 11 N -0.652637 12 C 0.114584 13 H 0.367943 14 C -0.579103 15 C 0.809088 16 O -0.613053 17 N -0.688089 18 C 0.139227 19 P 0.962324 20 O -0.784094 21 O -0.794902 22 C -0.342349 23 C 0.358401 24 C -0.291673 25 C -0.349715 26 C -0.114749 27 C -0.096532 28 C -0.256657 29 H 0.383493 30 H 0.155488 31 H 0.113233 32 H 0.152409 33 H 0.060602 34 H -0.001792 35 H 0.033445 36 H 0.088818 37 H 0.105455 38 H 0.189434 39 H 0.161349 40 H 0.145583 41 H 0.138499 42 H 0.158498 43 H 0.086840 44 H 0.117576 45 H 0.056688 46 H 0.166539 47 H 0.203373 48 H 0.178136 49 H 0.181865 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.857805 2 Atom -14.712256 3 Atom -22.469788 4 Atom -18.432956 5 Atom -14.769635 6 Atom -14.704442 7 Atom -22.459894 8 Atom -14.760233 9 Atom -22.405562 10 Atom -1.142253 11 Atom -18.388594 12 Atom -14.775763 13 Atom -1.088319 14 Atom -14.832109 15 Atom -14.698737 16 Atom -22.458826 17 Atom -18.432509 18 Atom -14.861146 19 Atom -54.216720 20 Atom -22.571846 21 Atom -22.590232 22 Atom -14.854555 23 Atom -14.812363 24 Atom -14.832223 25 Atom -14.828897 26 Atom -14.821587 27 Atom -14.819344 28 Atom -14.826293 29 Atom -1.094199 30 Atom -1.205806 31 Atom -1.201977 32 Atom -1.216258 33 Atom -1.205230 34 Atom -1.183259 35 Atom -1.190983 36 Atom -1.189216 37 Atom -1.233440 38 Atom -1.209215 39 Atom -1.200516 40 Atom -1.195128 41 Atom -1.191111 42 Atom -1.192281 43 Atom -1.225065 44 Atom -1.226020 45 Atom -1.193655 46 Atom -1.206343 47 Atom -1.201406 48 Atom -1.187476 49 Atom -1.182210 50 Fit -0.116240 51 Fit -0.110319 52 Fit -0.099193 53 Fit -0.090219 54 Fit -0.094514 55 Fit -0.090786 56 Fit -0.116971 57 Fit -0.141417 58 Fit -0.113818 59 Fit -0.130636 60 Fit -0.137233 61 Fit -0.135630 62 Fit -0.130643 63 Fit -0.121469 64 Fit -0.113139 65 Fit -0.142115 66 Fit -0.140661 67 Fit -0.138555 68 Fit -0.131155 69 Fit -0.119173 70 Fit -0.141470 71 Fit -0.148300 72 Fit -0.144148 73 Fit -0.141155 74 Fit -0.132671 75 Fit -0.114762 76 Fit -0.160391 77 Fit -0.146559 78 Fit -0.137899 79 Fit -0.127940 80 Fit -0.167836 81 Fit -0.100344 82 Fit -0.110553 83 Fit -0.100577 84 Fit -0.123594 85 Fit -0.121560 86 Fit -0.145787 87 Fit -0.090357 88 Fit -0.135538 89 Fit -0.143540 90 Fit -0.161389 91 Fit -0.112334 92 Fit -0.126877 93 Fit -0.128739 94 Fit -0.128969 95 Fit -0.144725 96 Fit -0.150159 97 Fit -0.157313 98 Fit -0.144827 99 Fit -0.143515 100 Fit -0.142588 101 Fit -0.150550 102 Fit -0.154431 103 Fit -0.159107 104 Fit -0.165854 105 Fit -0.159051 106 Fit -0.151941 107 Fit -0.159285 108 Fit -0.130749 109 Fit -0.094150 110 Fit -0.096449 111 Fit -0.098019 112 Fit -0.092172 113 Fit -0.116976 114 Fit -0.115300 115 Fit -0.131601 116 Fit -0.153209 117 Fit -0.175751 118 Fit -0.150492 119 Fit -0.047202 120 Fit -0.079668 121 Fit -0.079848 122 Fit -0.060199 123 Fit -0.131995 124 Fit -0.073243 125 Fit -0.077597 126 Fit -0.050556 127 Fit -0.046052 128 Fit -0.067571 129 Fit -0.071004 130 Fit -0.051454 131 Fit -0.026981 132 Fit -0.032496 133 Fit -0.038592 134 Fit -0.029977 135 Fit -0.027749 136 Fit -0.031138 137 Fit -0.067824 138 Fit -0.049553 139 Fit -0.035024 140 Fit -0.035162 141 Fit -0.041920 142 Fit -0.057487 143 Fit -0.050034 144 Fit -0.071815 145 Fit -0.078029 146 Fit -0.082157 147 Fit -0.111222 148 Fit -0.082672 149 Fit -0.107900 150 Fit -0.148811 151 Fit -0.116413 152 Fit -0.119402 153 Fit -0.132468 154 Fit -0.136044 155 Fit -0.137928 156 Fit -0.136970 157 Fit -0.136418 158 Fit -0.144593 159 Fit -0.140604 160 Fit -0.144280 161 Fit -0.148347 162 Fit -0.153394 163 Fit -0.166432 164 Fit -0.202916 165 Fit -0.197727 166 Fit -0.172851 167 Fit -0.155862 168 Fit -0.153678 169 Fit -0.160323 170 Fit -0.179225 171 Fit -0.170384 172 Fit -0.071826 173 Fit -0.130483 174 Fit -0.134621 175 Fit -0.123952 176 Fit -0.157511 177 Fit -0.194721 178 Fit -0.221238 179 Fit -0.212454 180 Fit -0.165544 181 Fit -0.193266 182 Fit -0.174421 183 Fit -0.175277 184 Fit -0.184837 185 Fit -0.190696 186 Fit -0.199559 187 Fit -0.255153 188 Fit -0.214224 189 Fit -0.202112 190 Fit -0.191481 191 Fit -0.196667 192 Fit -0.210318 193 Fit -0.229403 194 Fit -0.222915 195 Fit -0.207681 196 Fit -0.193265 197 Fit -0.193650 198 Fit -0.184043 199 Fit -0.216039 200 Fit -0.205640 201 Fit -0.201597 202 Fit -0.200677 203 Fit -0.196890 204 Fit -0.218764 205 Fit -0.223301 206 Fit -0.218477 207 Fit -0.208842 208 Fit -0.206894 209 Fit -0.210790 210 Fit -0.234512 211 Fit -0.225612 212 Fit -0.217749 213 Fit -0.218120 214 Fit -0.232593 215 Fit -0.110323 216 Fit -0.099078 217 Fit -0.080065 218 Fit -0.101721 219 Fit -0.112007 220 Fit -0.099868 221 Fit -0.108792 222 Fit -0.105244 223 Fit -0.101553 224 Fit -0.094615 225 Fit -0.109800 226 Fit -0.102058 227 Fit -0.094591 228 Fit -0.079661 229 Fit -0.071097 230 Fit -0.088525 231 Fit -0.074917 232 Fit -0.105223 233 Fit -0.093808 234 Fit -0.077584 235 Fit -0.090460 236 Fit -0.095487 237 Fit -0.106501 238 Fit -0.113245 239 Fit -0.101550 240 Fit -0.111207 241 Fit -0.073092 242 Fit -0.087182 243 Fit -0.103480 244 Fit -0.090479 245 Fit -0.104850 246 Fit -0.087876 247 Fit -0.067586 248 Fit -0.097213 249 Fit -0.078051 250 Fit -0.082734 251 Fit -0.061334 252 Fit -0.080141 253 Fit -0.079236 254 Fit -0.101771 255 Fit -0.071838 256 Fit -0.089697 257 Fit -0.084448 258 Fit -0.107676 259 Fit -0.052475 260 Fit -0.065787 261 Fit -0.086595 262 Fit -0.084868 263 Fit -0.103046 264 Fit -0.072344 265 Fit -0.095830 266 Fit -0.077746 267 Fit -0.102782 268 Fit -0.082462 269 Fit -0.039423 270 Fit -0.050805 271 Fit -0.046506 272 Fit -0.048352 273 Fit -0.044496 274 Fit -0.073197 275 Fit -0.061247 276 Fit -0.076928 277 Fit -0.102680 278 Fit -0.090672 279 Fit -0.085470 280 Fit -0.115261 281 Fit -0.082909 282 Fit -0.075300 283 Fit -0.073685 284 Fit -0.104707 285 Fit -0.096154 286 Fit -0.077805 287 Fit -0.072460 288 Fit -0.092329 289 Fit -0.080875 290 Fit -0.044372 291 Fit -0.064979 292 Fit -0.063237 293 Fit -0.060119 294 Fit -0.107310 295 Fit -0.096781 296 Fit -0.080127 297 Fit -0.080805 298 Fit -0.102520 299 Fit -0.129584 300 Fit -0.116505 301 Fit -0.136872 302 Fit -0.154955 303 Fit -0.142907 304 Fit -0.168781 305 Fit -0.057287 306 Fit -0.058907 307 Fit -0.075037 308 Fit -0.063662 309 Fit -0.089475 310 Fit -0.075886 311 Fit -0.071216 312 Fit -0.114303 313 Fit -0.093504 314 Fit -0.085970 315 Fit -0.041547 316 Fit -0.042866 317 Fit -0.046067 318 Fit -0.039731 319 Fit -0.041965 320 Fit -0.042607 321 Fit -0.044788 322 Fit -0.044233 323 Fit -0.051254 324 Fit -0.049475 325 Fit -0.046742 326 Fit -0.065297 327 Fit -0.060797 328 Fit -0.054197 329 Fit -0.052675 330 Fit -0.063251 331 Fit -0.056257 332 Fit -0.065371 333 Fit -0.076319 334 Fit -0.084104 335 Fit -0.070630 336 Fit -0.063702 337 Fit -0.088268 338 Fit -0.089564 339 Fit -0.051150 340 Fit -0.050156 341 Fit -0.049932 342 Fit -0.056586 343 Fit -0.054257 344 Fit -0.053013 345 Fit -0.051305 346 Fit -0.050743 347 Fit -0.064665 348 Fit -0.067513 349 Fit -0.060293 350 Fit -0.067998 351 Fit -0.079350 352 Fit -0.071788 353 Fit -0.059593 354 Fit -0.061690 355 Fit -0.103632 356 Fit -0.089549 357 Fit -0.107231 358 Fit -0.118772 359 Fit -0.084032 360 Fit -0.117297 361 Fit -0.102027 362 Fit -0.096040 363 Fit -0.083562 364 Fit -0.091630 365 Fit -0.110731 366 Fit -0.093697 367 Fit -0.061517 368 Fit -0.059114 369 Fit -0.056845 370 Fit -0.066648 371 Fit -0.065425 372 Fit -0.062545 373 Fit -0.062173 374 Fit -0.068587 375 Fit -0.077868 376 Fit -0.073957 377 Fit -0.052977 378 Fit -0.059580 379 Fit -0.073510 380 Fit -0.060181 381 Fit -0.052976 382 Fit -0.056280 383 Fit -0.067941 384 Fit -0.079068 385 Fit -0.060183 386 Fit -0.061831 387 Fit -0.072614 388 Fit -0.069655 389 Fit -0.051961 390 Fit -0.053650 391 Fit -0.046756 392 Fit -0.047303 393 Fit -0.060769 394 Fit -0.054166 395 Fit -0.049414 396 Fit -0.046812 397 Fit -0.048177 398 Fit -0.068342 399 Fit -0.061377 400 Fit -0.056444 401 Fit -0.058765 402 Fit -0.047551 403 Fit -0.048087 404 Fit -0.060596 405 Fit -0.052664 406 Fit -0.046047 407 Fit -0.045392 408 Fit -0.053092 409 Fit -0.064083 410 Fit -0.051214 411 Fit -0.047568 412 Fit -0.051402 413 Fit -0.057651 414 Fit -0.101303 415 Fit -0.091022 416 Fit -0.109659 417 Fit -0.093838 418 Fit -0.096773 419 Fit -0.112308 420 Fit -0.105157 421 Fit -0.118849 422 Fit -0.142531 423 Fit -0.131114 424 Fit -0.107592 425 Fit -0.154014 426 Fit -0.145057 427 Fit -0.046129 428 Fit -0.053746 429 Fit -0.047409 430 Fit -0.053494 431 Fit -0.065581 432 Fit -0.078345 433 Fit -0.056479 434 Fit -0.064227 435 Fit -0.081445 436 Fit -0.104429 437 Fit -0.076019 438 Fit -0.094021 439 Fit -0.088964 440 Fit -0.078289 441 Fit -0.091382 442 Fit -0.073568 443 Fit -0.067853 444 Fit -0.072031 445 Fit -0.067650 446 Fit -0.063416 447 Fit -0.067063 448 Fit -0.079294 449 Fit -0.103975 450 Fit -0.064819 451 Fit -0.078998 452 Fit -0.106342 453 Fit -0.127951 454 Fit -0.070880 455 Fit -0.075031 456 Fit -0.097918 457 Fit -0.101366 458 Fit -0.082868 459 Fit -0.060137 460 Fit -0.052940 461 Fit -0.073504 462 Fit -0.050765 463 Fit -0.056947 464 Fit -0.065943 465 Fit -0.095655 466 Fit -0.064364 467 Fit -0.070175 468 Fit -0.082757 469 Fit -0.093447 470 Fit -0.059925 471 Fit -0.049201 472 Fit -0.063896 473 Fit -0.053964 474 Fit -0.049481 475 Fit -0.078811 476 Fit -0.066561 477 Fit -0.061526 478 Fit -0.090051 479 Fit -0.082148 480 Fit -0.091612 481 Fit -0.090567 482 Fit -0.066289 483 Fit -0.120691 484 Fit -0.110543 485 Fit -0.096771 486 Fit -0.094440 487 Fit -0.093912 488 Fit -0.087204 489 Fit -0.131537 490 Fit -0.113883 491 Fit -0.120196 492 Fit -0.119112 493 Fit -0.115151 494 Fit -0.107348 495 Fit -0.124525 496 Fit -0.123376 497 Fit -0.121433 498 Fit -0.116617 499 Fit -0.109597 500 Fit -0.101801 501 Fit -0.130243 502 Fit -0.126968 503 Fit -0.124760 504 Fit -0.120486 505 Fit -0.112377 506 Fit -0.136546 507 Fit -0.134694 508 Fit -0.127680 509 Fit -0.123280 510 Fit -0.116580 511 Fit -0.129936 512 Fit -0.118491 513 Fit -0.095115 514 Fit -0.100238 515 Fit -0.107940 516 Fit -0.149971 517 Fit -0.142960 518 Fit -0.121737 519 Fit -0.143224 520 Fit -0.106921 521 Fit -0.124686 522 Fit -0.131316 523 Fit -0.144813 524 Fit -0.122215 525 Fit -0.123365 526 Fit -0.121411 527 Fit -0.121143 528 Fit -0.131427 529 Fit -0.136081 530 Fit -0.140629 531 Fit -0.138376 532 Fit -0.133241 533 Fit -0.130390 534 Fit -0.137499 535 Fit -0.140536 536 Fit -0.145745 537 Fit -0.153928 538 Fit -0.147658 539 Fit -0.139628 540 Fit -0.145548 541 Fit -0.144292 542 Fit -0.111023 543 Fit -0.100038 544 Fit -0.082571 545 Fit -0.084114 546 Fit -0.084723 547 Fit -0.083104 548 Fit -0.099306 549 Fit -0.120357 550 Fit -0.163047 551 Fit -0.151522 552 Fit -0.046416 553 Fit -0.068668 554 Fit -0.067352 555 Fit -0.052405 556 Fit -0.105162 557 Fit -0.106895 558 Fit -0.067674 559 Fit -0.077378 560 Fit -0.049491 561 Fit -0.046104 562 Fit -0.045440 563 Fit -0.061606 564 Fit -0.049701 565 Fit -0.032816 566 Fit -0.036622 567 Fit -0.040644 568 Fit -0.037607 569 Fit -0.033439 570 Fit -0.033816 571 Fit -0.034599 572 Fit -0.053254 573 Fit -0.042700 574 Fit -0.038910 575 Fit -0.039913 576 Fit -0.043537 577 Fit -0.051463 578 Fit -0.072174 579 Fit -0.077905 580 Fit -0.091408 581 Fit -0.094329 582 Fit -0.091944 583 Fit -0.080588 584 Fit -0.095501 585 Fit -0.138978 586 Fit -0.115107 587 Fit -0.115936 588 Fit -0.115979 589 Fit -0.113743 590 Fit -0.119293 591 Fit -0.123665 592 Fit -0.125813 593 Fit -0.127515 594 Fit -0.129833 595 Fit -0.137092 596 Fit -0.159253 597 Fit -0.129485 598 Fit -0.131850 599 Fit -0.135326 600 Fit -0.141974 601 Fit -0.158526 602 Fit -0.198669 603 Fit -0.184692 604 Fit -0.162362 605 Fit -0.144398 606 Fit -0.141575 607 Fit -0.148058 608 Fit -0.167021 609 Fit -0.157585 610 Fit -0.109749 611 Fit -0.140508 612 Fit -0.139886 613 Fit -0.167517 614 Fit -0.188674 615 Fit -0.214930 616 Fit -0.202321 617 Fit -0.146017 618 Fit -0.154871 619 Fit -0.176787 620 Fit -0.162226 621 Fit -0.159143 622 Fit -0.165483 623 Fit -0.172335 624 Fit -0.184308 625 Fit -0.224874 626 Fit -0.194606 627 Fit -0.181979 628 Fit -0.172809 629 Fit -0.176290 630 Fit -0.188339 631 Fit -0.203672 632 Fit -0.198472 633 Fit -0.185987 634 Fit -0.163499 635 Fit -0.165756 636 Fit -0.180127 637 Fit -0.176173 638 Fit -0.174850 639 Fit -0.173159 640 Fit -0.165767 641 Fit -0.194285 642 Fit -0.183844 643 Fit -0.180565 644 Fit -0.180599 645 Fit -0.180430 646 Fit -0.203832 647 Fit -0.203376 648 Fit -0.196973 649 Fit -0.188530 650 Fit -0.186820 651 Fit -0.191191 652 Fit -0.212174 653 Fit -0.204414 654 Fit -0.196747 655 Fit -0.197182 656 Fit -0.209809 657 Fit -0.091563 658 Fit -0.097822 659 Fit -0.098447 660 Fit -0.106505 661 Fit -0.102583 662 Fit -0.100053 663 Fit -0.101126 664 Fit -0.108597 665 Fit -0.102752 666 Fit -0.098695 667 Fit -0.090780 668 Fit -0.082203 669 Fit -0.067881 670 Fit -0.080076 671 Fit -0.070916 672 Fit -0.094164 673 Fit -0.084190 674 Fit -0.072892 675 Fit -0.081195 676 Fit -0.084065 677 Fit -0.091844 678 Fit -0.094144 679 Fit -0.085084 680 Fit -0.097643 681 Fit -0.080666 682 Fit -0.096653 683 Fit -0.096465 684 Fit -0.082300 685 Fit -0.067716 686 Fit -0.091471 687 Fit -0.076623 688 Fit -0.082142 689 Fit -0.060715 690 Fit -0.072890 691 Fit -0.072510 692 Fit -0.055561 693 Fit -0.084572 694 Fit -0.089580 695 Fit -0.104008 696 Fit -0.078249 697 Fit -0.072190 698 Fit -0.067619 699 Fit -0.089500 700 Fit -0.085095 701 Fit -0.103739 702 Fit -0.063991 703 Fit -0.079516 704 Fit -0.064074 705 Fit -0.078946 706 Fit -0.093405 707 Fit -0.065188 708 Fit -0.077705 709 Fit -0.064939 710 Fit -0.091074 711 Fit -0.076578 712 Fit -0.065150 713 Fit -0.057403 714 Fit -0.044891 715 Fit -0.052862 716 Fit -0.050847 717 Fit -0.051401 718 Fit -0.049195 719 Fit -0.071623 720 Fit -0.064963 721 Fit -0.061752 722 Fit -0.071455 723 Fit -0.118225 724 Fit -0.101827 725 Fit -0.091566 726 Fit -0.082661 727 Fit -0.078168 728 Fit -0.104553 729 Fit -0.080712 730 Fit -0.073773 731 Fit -0.071375 732 Fit -0.103401 733 Fit -0.092209 734 Fit -0.078191 735 Fit -0.072890 736 Fit -0.088917 737 Fit -0.080551 738 Fit -0.045092 739 Fit -0.059533 740 Fit -0.062193 741 Fit -0.060776 742 Fit -0.051538 743 Fit -0.090543 744 Fit -0.077937 745 Fit -0.073949 746 Fit -0.078211 747 Fit -0.089603 748 Fit -0.090192 749 Fit -0.129650 750 Fit -0.109539 751 Fit -0.114301 752 Fit -0.131101 753 Fit -0.123389 754 Fit -0.141084 755 Fit -0.156274 756 Fit -0.143650 757 Fit -0.173389 758 Fit -0.056428 759 Fit -0.073254 760 Fit -0.068448 761 Fit -0.061596 762 Fit -0.091457 763 Fit -0.079262 764 Fit -0.070949 765 Fit -0.069129 766 Fit -0.104897 767 Fit -0.089205 768 Fit -0.080977 769 Fit -0.080611 770 Fit -0.099877 771 Fit -0.095473 772 Fit -0.042410 773 Fit -0.043322 774 Fit -0.045281 775 Fit -0.043201 776 Fit -0.040841 777 Fit -0.043241 778 Fit -0.043036 779 Fit -0.044868 780 Fit -0.046633 781 Fit -0.048650 782 Fit -0.047093 783 Fit -0.045420 784 Fit -0.058703 785 Fit -0.056294 786 Fit -0.052958 787 Fit -0.049761 788 Fit -0.059493 789 Fit -0.058903 790 Fit -0.076880 791 Fit -0.068582 792 Fit -0.061967 793 Fit -0.058676 794 Fit -0.071974 795 Fit -0.083814 796 Fit -0.087357 797 Fit -0.074799 798 Fit -0.069510 799 Fit -0.095498 800 Fit -0.094388 801 Fit -0.051648 802 Fit -0.051182 803 Fit -0.050781 804 Fit -0.054803 805 Fit -0.054987 806 Fit -0.052583 807 Fit -0.052645 808 Fit -0.053037 809 Fit -0.044128 810 Fit -0.050749 811 Fit -0.060929 812 Fit -0.063630 813 Fit -0.058004 814 Fit -0.072217 815 Fit -0.066981 816 Fit -0.075058 817 Fit -0.070880 818 Fit -0.067211 819 Fit -0.083325 820 Fit -0.101276 821 Fit -0.091890 822 Fit -0.093387 823 Fit -0.095230 824 Fit -0.106897 825 Fit -0.097716 826 Fit -0.088483 827 Fit -0.085935 828 Fit -0.101548 829 Fit -0.112969 830 Fit -0.096159 831 Fit -0.061286 832 Fit -0.059712 833 Fit -0.057530 834 Fit -0.057899 835 Fit -0.063963 836 Fit -0.064252 837 Fit -0.061587 838 Fit -0.059773 839 Fit -0.069219 840 Fit -0.066552 841 Fit -0.074212 842 Fit -0.070113 843 Fit -0.068317 844 Fit -0.085519 845 Fit -0.079901 846 Fit -0.058243 847 Fit -0.067283 848 Fit -0.053068 849 Fit -0.054533 850 Fit -0.060752 851 Fit -0.072085 852 Fit -0.066114 853 Fit -0.056678 854 Fit -0.055829 855 Fit -0.061950 856 Fit -0.073582 857 Fit -0.065777 858 Fit -0.061586 859 Fit -0.068429 860 Fit -0.076430 861 Fit -0.071290 862 Fit -0.052492 863 Fit -0.054019 864 Fit -0.048805 865 Fit -0.047395 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1818 Fit -0.045508 1819 Fit -0.044363 1820 Fit -0.054315 1821 Fit -0.053451 1822 Fit -0.051116 1823 Fit -0.048818 1824 Fit -0.047147 1825 Fit -0.061003 1826 Fit -0.056815 1827 Fit -0.054542 1828 Fit -0.062706 1829 Fit -0.075986 1830 Fit -0.068300 1831 Fit -0.063306 1832 Fit -0.061392 1833 Fit -0.076012 1834 Fit -0.086982 1835 Fit -0.088651 1836 Fit -0.077671 1837 Fit -0.073474 1838 Fit -0.051146 1839 Fit -0.051467 1840 Fit -0.051753 1841 Fit -0.053898 1842 Fit -0.052954 1843 Fit -0.051114 1844 Fit -0.051560 1845 Fit -0.054218 1846 Fit -0.050448 1847 Fit -0.052801 1848 Fit -0.058893 1849 Fit -0.060621 1850 Fit -0.058574 1851 Fit -0.056073 1852 Fit -0.064329 1853 Fit -0.069242 1854 Fit -0.076197 1855 Fit -0.085445 1856 Fit -0.083738 1857 Fit -0.104290 1858 Fit -0.112122 1859 Fit -0.086658 1860 Fit -0.102140 1861 Fit -0.116631 1862 Fit -0.097581 1863 Fit -0.059267 1864 Fit -0.058888 1865 Fit -0.056744 1866 Fit -0.061514 1867 Fit -0.063042 1868 Fit -0.060748 1869 Fit -0.058126 1870 Fit 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1923 Fit -0.047821 1924 Fit -0.049296 1925 Fit -0.054211 1926 Fit -0.052063 1927 Fit -0.090918 1928 Fit -0.089581 1929 Fit -0.100710 1930 Fit -0.095885 1931 Fit -0.122838 1932 Fit -0.109474 1933 Fit -0.116262 1934 Fit -0.118621 1935 Fit -0.124849 1936 Fit -0.050419 1937 Fit -0.047142 1938 Fit -0.050447 1939 Fit -0.056079 1940 Fit -0.062459 1941 Fit -0.050147 1942 Fit -0.053387 1943 Fit -0.059359 1944 Fit -0.068736 1945 Fit -0.080949 1946 Fit -0.056766 1947 Fit -0.060714 1948 Fit -0.068561 1949 Fit -0.082473 1950 Fit -0.075019 1951 Fit -0.089522 1952 Fit -0.083272 1953 Fit -0.082730 1954 Fit -0.073785 1955 Fit -0.072818 1956 Fit -0.077629 1957 Fit -0.079260 1958 Fit -0.070442 1959 Fit -0.066823 1960 Fit -0.067748 1961 Fit -0.072971 1962 Fit -0.066458 1963 Fit -0.064072 1964 Fit -0.065560 1965 Fit -0.071105 1966 Fit -0.064162 1967 Fit -0.098218 1968 Fit -0.069677 1969 Fit -0.080339 1970 Fit -0.099183 1971 Fit -0.067329 1972 Fit -0.072208 1973 Fit -0.084560 1974 Fit -0.105743 1975 Fit -0.128336 1976 Fit -0.126978 1977 Fit -0.073930 1978 Fit -0.075017 1979 Fit -0.087657 1980 Fit -0.100660 1981 Fit -0.095027 1982 Fit -0.083455 1983 Fit -0.053868 1984 Fit -0.052844 1985 Fit -0.056968 1986 Fit -0.061896 1987 Fit -0.057131 1988 Fit -0.061341 1989 Fit -0.067574 1990 Fit -0.075191 1991 Fit -0.066675 1992 Fit -0.071802 1993 Fit -0.080894 1994 Fit -0.094376 1995 Fit -0.083379 1996 Fit -0.092477 1997 Fit -0.112242 1998 Fit -0.053011 1999 Fit -0.057711 2000 Fit -0.052855 2001 Fit -0.050258 2002 Fit -0.049747 2003 Fit -0.066267 2004 Fit -0.060022 2005 Fit -0.055837 2006 Fit -0.053836 2007 Fit -0.053661 2008 Fit -0.077819 2009 Fit -0.069727 2010 Fit -0.064527 2011 Fit -0.062285 2012 Fit -0.062653 2013 Fit -0.082833 2014 Fit -0.078069 ----------------------------------------------------------------- Leave Link 602 at Wed Jun 21 16:35:41 2006, MaxMem= 117964800 cpu: 3.6 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053705086 -0.052515060 0.126649370 2 6 0.019923473 -0.003185384 -0.002117049 3 8 -0.035490493 0.014634939 -0.007867453 4 7 0.037024044 -0.010529480 0.006161426 5 6 -0.016388759 0.001323263 -0.015874539 6 6 -0.057777468 -0.047648257 0.019582386 7 8 0.044326161 0.041141042 -0.022481652 8 6 -0.010366554 -0.002097279 -0.000595852 9 8 0.040754983 -0.027673595 0.006835387 10 1 -0.031075521 0.023689390 0.007568509 11 7 0.006116711 -0.025720714 0.012278940 12 6 -0.020018472 0.082960020 0.081799584 13 1 0.009364580 0.008138040 -0.010620886 14 6 0.039287010 -0.094338208 -0.062333337 15 6 -0.064979960 0.067765200 0.020136510 16 8 0.062883800 -0.011986394 -0.004375133 17 7 0.384169125 0.592564208 0.217751201 18 6 -0.451939227 -0.614862656 -0.285773512 19 15 -0.172635340 -0.056927468 0.066703188 20 8 0.073389504 0.021852444 -0.040485281 21 8 0.052316297 0.030316411 0.001929897 22 6 -0.057779263 0.018716624 -0.042133112 23 6 0.009665271 0.024748902 0.004427491 24 6 0.059709598 -0.000982761 -0.083452927 25 6 -0.071405464 0.069088372 -0.033683012 26 6 0.080057347 -0.070873905 0.023245093 27 6 -0.064036797 -0.002598473 0.086401535 28 6 0.008304748 -0.050674811 0.084599578 29 1 0.018721941 0.012145993 0.010594800 30 1 -0.004650459 0.002563483 -0.001068461 31 1 0.003137671 0.000455792 0.003905339 32 1 0.008539088 0.001932896 0.000157011 33 1 -0.004576047 0.005398941 -0.004959610 34 1 -0.013489236 -0.000651138 -0.005340491 35 1 0.006980434 0.010210734 -0.014676655 36 1 0.000666906 0.007378162 -0.004839783 37 1 0.093129476 -0.039156488 -0.014915001 38 1 -0.058776872 0.010988383 0.061852690 39 1 0.069160415 -0.052510974 0.007962999 40 1 -0.068455735 0.053082019 -0.008005892 41 1 0.060599430 -0.009990834 -0.062330156 42 1 -0.009072970 0.045908264 -0.073738675 43 1 0.006261806 0.002786575 0.028484878 44 1 -0.000798900 0.005053401 0.038810200 45 1 0.021594688 -0.075175060 -0.057870084 46 1 0.060636692 -0.015884563 -0.148843551 47 1 -0.085518631 0.055564434 0.032029128 48 1 0.010830455 -0.029025360 0.099997974 49 1 -0.042024573 0.084600927 -0.041483009 ------------------------------------------------------------------- Cartesian Forces: Max 0.614862656 RMS 0.101797146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.786274565 RMS 0.056611095 Search for a local minimum. Step number 1 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00289 0.00319 0.00353 0.00458 Eigenvalues --- 0.00466 0.00743 0.01063 0.01121 0.01227 Eigenvalues --- 0.01243 0.01304 0.01366 0.01429 0.01466 Eigenvalues --- 0.01663 0.01910 0.01961 0.01974 0.01995 Eigenvalues --- 0.02017 0.02052 0.02145 0.02155 0.02446 Eigenvalues --- 0.02572 0.02585 0.03382 0.03611 0.04429 Eigenvalues --- 0.04505 0.04557 0.04745 0.04853 0.04884 Eigenvalues --- 0.05193 0.05196 0.05953 0.06001 0.06009 Eigenvalues --- 0.06210 0.06646 0.06662 0.06877 0.07223 Eigenvalues --- 0.07561 0.08191 0.09945 0.10113 0.11449 Eigenvalues --- 0.13303 0.13902 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16221 Eigenvalues --- 0.16623 0.16827 0.18330 0.20637 0.21223 Eigenvalues --- 0.21952 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22117 0.23481 0.24984 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25860 0.27018 0.28871 Eigenvalues --- 0.29078 0.29313 0.30053 0.30113 0.32653 Eigenvalues --- 0.32698 0.33679 0.33680 0.34833 0.34834 Eigenvalues --- 0.34885 0.34892 0.35186 0.35532 0.38572 Eigenvalues --- 0.39319 0.41086 0.41981 0.42796 0.44795 Eigenvalues --- 0.46417 0.46979 0.50041 0.50046 0.50048 Eigenvalues --- 0.50050 0.50053 0.50054 0.50058 0.50060 Eigenvalues --- 0.50065 0.50100 0.50293 0.51835 0.52878 Eigenvalues --- 0.54229 0.56543 0.58392 0.58689 0.58926 Eigenvalues --- 0.59243 0.75564 0.87224 0.87967 0.90188 Eigenvalues --- 2.054201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.43406429D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.04448281 RMS(Int)= 0.00063776 Iteration 2 RMS(Cart)= 0.00107145 RMS(Int)= 0.00005221 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00005221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89841 -0.01969 0.00000 -0.01372 -0.01372 2.88470 R2 2.05850 -0.00244 0.00000 -0.00157 -0.00157 2.05693 R3 1.78245 0.15803 0.00000 0.07802 0.07802 1.86047 R4 1.86518 0.09476 0.00000 0.05134 0.05134 1.91652 R5 2.32846 -0.03803 0.00000 -0.01446 -0.01446 2.31401 R6 2.51800 0.00076 0.00000 0.00038 0.00038 2.51838 R7 2.78119 -0.02326 0.00000 -0.01489 -0.01489 2.76630 R8 1.83768 0.03818 0.00000 0.02008 0.02008 1.85776 R9 2.87739 0.00497 0.00000 0.00341 0.00341 2.88080 R10 2.90274 -0.00938 0.00000 -0.00655 -0.00655 2.89618 R11 2.05374 -0.00032 0.00000 -0.00021 -0.00021 2.05353 R12 2.34239 -0.06356 0.00000 -0.02470 -0.02470 2.31769 R13 2.51993 0.01101 0.00000 0.00546 0.00546 2.52539 R14 2.70104 -0.01493 0.00000 -0.00894 -0.00894 2.69210 R15 2.05946 -0.00748 0.00000 -0.00483 -0.00483 2.05463 R16 2.05945 -0.00540 0.00000 -0.00349 -0.00349 2.05597 R17 2.99524 0.03502 0.00000 0.01817 0.01817 3.01341 R18 2.73541 -0.01137 0.00000 -0.00701 -0.00701 2.72839 R19 1.84757 0.01564 0.00000 0.00832 0.00832 1.85589 R20 2.09585 -0.01317 0.00000 -0.00874 -0.00874 2.08711 R21 2.09664 -0.01810 0.00000 -0.01202 -0.01202 2.08462 R22 1.86517 0.09291 0.00000 0.05034 0.05034 1.91551 R23 2.89354 -0.02011 0.00000 -0.01396 -0.01396 2.87958 R24 2.05861 0.00116 0.00000 0.00075 0.00075 2.05936 R25 1.86465 0.09904 0.00000 0.05363 0.05363 1.91828 R26 1.86500 0.09279 0.00000 0.05026 0.05026 1.91526 R27 2.33885 -0.06390 0.00000 -0.02470 -0.02470 2.31415 R28 2.53786 0.02009 0.00000 0.01018 0.01018 2.54805 R29 2.03008 0.78627 0.00000 0.16099 0.16099 2.19107 R30 1.86271 0.01794 0.00000 0.00970 0.00970 1.87241 R31 3.40769 0.03540 0.00000 0.02579 0.02579 3.43348 R32 2.94336 0.02984 0.00000 0.02138 0.02138 2.96475 R33 2.07873 -0.00944 0.00000 -0.00619 -0.00619 2.07254 R34 2.95936 -0.05181 0.00000 -0.02579 -0.02579 2.93357 R35 2.84100 -0.01159 0.00000 -0.00494 -0.00494 2.83606 R36 2.87858 0.00049 0.00000 0.00034 0.00034 2.87892 R37 1.86512 0.09574 0.00000 0.05187 0.05187 1.91699 R38 2.07875 -0.01205 0.00000 -0.00790 -0.00790 2.07085 R39 2.65587 -0.00881 0.00000 -0.00501 -0.00501 2.65086 R40 2.62508 -0.00045 0.00000 -0.00017 -0.00017 2.62491 R41 2.67003 -0.02897 0.00000 -0.01689 -0.01689 2.65314 R42 1.86515 0.08597 0.00000 0.04658 0.04658 1.91173 R43 2.69201 -0.03264 0.00000 -0.01935 -0.01935 2.67267 R44 1.86524 0.08710 0.00000 0.04719 0.04719 1.91243 R45 2.64692 -0.01060 0.00000 -0.00612 -0.00611 2.64080 R46 1.86507 0.08696 0.00000 0.04711 0.04711 1.91217 R47 2.62854 -0.00863 0.00000 -0.00488 -0.00488 2.62366 R48 1.86511 0.08740 0.00000 0.04735 0.04735 1.91246 R49 1.86505 0.08733 0.00000 0.04731 0.04731 1.91235 A1 1.80790 0.01617 0.00000 0.01311 0.01305 1.82096 A2 1.95444 -0.01604 0.00000 -0.01283 -0.01282 1.94162 A3 2.28390 -0.04750 0.00000 -0.04038 -0.04046 2.24343 A4 1.84767 0.00087 0.00000 0.00109 0.00114 1.84882 A5 1.91047 0.00956 0.00000 0.00715 0.00705 1.91752 A6 1.62128 0.04387 0.00000 0.03806 0.03803 1.65932 A7 2.10149 -0.00762 0.00000 -0.00562 -0.00562 2.09587 A8 2.05312 -0.00440 0.00000 -0.00325 -0.00325 2.04988 A9 2.12857 0.01202 0.00000 0.00887 0.00887 2.13743 A10 2.11202 0.00468 0.00000 0.00361 0.00361 2.11562 A11 2.07151 0.00782 0.00000 0.00681 0.00681 2.07832 A12 2.09965 -0.01250 0.00000 -0.01041 -0.01041 2.08924 A13 1.93531 0.00705 0.00000 0.00593 0.00594 1.94126 A14 1.94250 -0.01559 0.00000 -0.01310 -0.01309 1.92940 A15 1.86855 0.00466 0.00000 0.00403 0.00402 1.87256 A16 1.87594 0.00563 0.00000 0.00436 0.00437 1.88031 A17 1.93172 -0.00358 0.00000 -0.00243 -0.00245 1.92927 A18 1.91038 0.00156 0.00000 0.00097 0.00097 1.91135 A19 2.08643 0.01360 0.00000 0.01002 0.01002 2.09645 A20 2.02488 -0.00415 0.00000 -0.00308 -0.00308 2.02180 A21 2.17122 -0.00957 0.00000 -0.00707 -0.00708 2.16415 A22 1.95870 -0.01803 0.00000 -0.01396 -0.01395 1.94474 A23 1.89108 0.00045 0.00000 -0.00004 -0.00005 1.89103 A24 1.89032 0.01331 0.00000 0.01121 0.01121 1.90153 A25 1.90177 0.00843 0.00000 0.00663 0.00661 1.90839 A26 1.91817 -0.00087 0.00000 -0.00157 -0.00153 1.91664 A27 1.90296 -0.00308 0.00000 -0.00208 -0.00210 1.90086 A28 2.01885 0.00164 0.00000 0.00121 0.00121 2.02006 A29 2.12138 0.00301 0.00000 0.00233 0.00232 2.12371 A30 2.07567 -0.00026 0.00000 -0.00011 -0.00011 2.07556 A31 2.08608 -0.00274 0.00000 -0.00220 -0.00220 2.08388 A32 1.90932 0.00152 0.00000 0.00140 0.00138 1.91070 A33 1.90856 0.00070 0.00000 0.00065 0.00062 1.90918 A34 2.14111 -0.03438 0.00000 -0.02932 -0.02936 2.11175 A35 1.85434 0.00258 0.00000 0.00260 0.00260 1.85694 A36 1.81446 0.01729 0.00000 0.01454 0.01451 1.82896 A37 1.81562 0.01711 0.00000 0.01430 0.01425 1.82987 A38 1.87052 0.01765 0.00000 0.01475 0.01479 1.88530 A39 2.03748 -0.02538 0.00000 -0.02091 -0.02098 2.01650 A40 2.19759 -0.04191 0.00000 -0.03588 -0.03600 2.16159 A41 1.78490 0.00798 0.00000 0.00759 0.00769 1.79260 A42 1.90466 0.00628 0.00000 0.00445 0.00442 1.90908 A43 1.62160 0.04442 0.00000 0.03798 0.03780 1.65940 A44 2.09466 0.01114 0.00000 0.00822 0.00822 2.10288 A45 2.03745 -0.01281 0.00000 -0.00945 -0.00945 2.02800 A46 2.15085 0.00166 0.00000 0.00123 0.00123 2.15208 A47 2.14554 0.02791 0.00000 0.02151 0.02151 2.16706 A48 2.08030 -0.02920 0.00000 -0.02367 -0.02367 2.05663 A49 2.05734 0.00129 0.00000 0.00216 0.00216 2.05950 A50 2.01126 0.01003 0.00000 0.00812 0.00820 2.01946 A51 2.14121 -0.03372 0.00000 -0.02799 -0.02800 2.11321 A52 2.02388 -0.00272 0.00000 -0.00336 -0.00323 2.02065 A53 1.80113 0.01845 0.00000 0.01472 0.01475 1.81587 A54 1.84808 -0.01201 0.00000 -0.01040 -0.01058 1.83750 A55 1.57444 0.02326 0.00000 0.02211 0.02216 1.59660 A56 1.71668 0.01225 0.00000 0.00365 0.00345 1.72013 A57 2.01220 -0.02406 0.00000 -0.02126 -0.02148 1.99072 A58 2.03065 -0.01810 0.00000 -0.01521 -0.01521 2.01544 A59 2.07908 -0.02431 0.00000 -0.01831 -0.01846 2.06062 A60 1.90133 -0.01400 0.00000 -0.00853 -0.00852 1.89281 A61 1.73882 0.06178 0.00000 0.05472 0.05487 1.79368 A62 2.09244 -0.02107 0.00000 -0.01576 -0.01579 2.07665 A63 1.70472 0.03696 0.00000 0.03189 0.03193 1.73665 A64 2.00994 -0.02156 0.00000 -0.01975 -0.01966 1.99028 A65 2.02028 -0.02161 0.00000 -0.01991 -0.01979 2.00049 A66 1.72479 0.03148 0.00000 0.02666 0.02661 1.75140 A67 1.92277 -0.00953 0.00000 -0.00787 -0.00765 1.91513 A68 2.10776 0.00236 0.00000 0.00165 0.00165 2.10942 A69 2.10704 -0.00193 0.00000 -0.00151 -0.00151 2.10553 A70 2.06835 -0.00043 0.00000 -0.00013 -0.00013 2.06822 A71 2.11274 -0.00219 0.00000 -0.00166 -0.00166 2.11108 A72 2.08051 0.00374 0.00000 0.00307 0.00307 2.08358 A73 2.08994 -0.00155 0.00000 -0.00141 -0.00141 2.08853 A74 2.10982 0.00005 0.00000 0.00020 0.00020 2.11002 A75 2.06445 0.00384 0.00000 0.00318 0.00318 2.06763 A76 2.10891 -0.00389 0.00000 -0.00338 -0.00338 2.10554 A77 2.09195 0.00237 0.00000 0.00166 0.00167 2.09362 A78 2.10309 -0.00357 0.00000 -0.00285 -0.00285 2.10024 A79 2.08814 0.00120 0.00000 0.00119 0.00118 2.08933 A80 2.09617 -0.00055 0.00000 -0.00046 -0.00046 2.09571 A81 2.11416 -0.00372 0.00000 -0.00316 -0.00316 2.11100 A82 2.07285 0.00427 0.00000 0.00362 0.00362 2.07647 A83 2.08734 0.00075 0.00000 0.00038 0.00038 2.08772 A84 2.10390 -0.00118 0.00000 -0.00087 -0.00087 2.10302 A85 2.09195 0.00043 0.00000 0.00049 0.00049 2.09244 D1 0.92143 0.00587 0.00000 0.00612 0.00607 0.92750 D2 -2.22088 0.00457 0.00000 0.00467 0.00461 -2.21627 D3 -1.06176 0.00308 0.00000 0.00334 0.00337 -1.05839 D4 2.07911 0.00179 0.00000 0.00189 0.00192 2.08103 D5 -3.06719 -0.00727 0.00000 -0.00759 -0.00757 -3.07475 D6 0.07368 -0.00857 0.00000 -0.00904 -0.00902 0.06466 D7 3.14118 -0.00167 0.00000 -0.00179 -0.00178 3.13939 D8 -0.00150 -0.00248 0.00000 -0.00269 -0.00269 -0.00419 D9 -0.00115 -0.00300 0.00000 -0.00328 -0.00328 -0.00443 D10 3.13936 -0.00381 0.00000 -0.00418 -0.00419 3.13517 D11 -0.88502 -0.00439 0.00000 -0.00527 -0.00528 -0.89030 D12 -2.97235 -0.00587 0.00000 -0.00606 -0.00605 -2.97840 D13 1.22383 -0.00171 0.00000 -0.00223 -0.00222 1.22161 D14 2.25767 -0.00357 0.00000 -0.00436 -0.00437 2.25330 D15 0.17034 -0.00505 0.00000 -0.00515 -0.00515 0.16519 D16 -1.91667 -0.00090 0.00000 -0.00132 -0.00131 -1.91798 D17 -0.70095 0.00278 0.00000 0.00157 0.00156 -0.69939 D18 2.47760 0.00638 0.00000 0.00552 0.00552 2.48312 D19 1.42581 -0.00849 0.00000 -0.00813 -0.00813 1.41768 D20 -1.67883 -0.00490 0.00000 -0.00418 -0.00417 -1.68300 D21 -2.77200 -0.00522 0.00000 -0.00568 -0.00569 -2.77769 D22 0.40654 -0.00162 0.00000 -0.00174 -0.00172 0.40482 D23 -1.26394 0.00104 0.00000 0.00082 0.00079 -1.26314 D24 0.83669 0.00061 0.00000 0.00035 0.00035 0.83703 D25 2.89861 0.00455 0.00000 0.00405 0.00407 2.90268 D26 2.89697 -0.00182 0.00000 -0.00136 -0.00138 2.89560 D27 -1.28558 -0.00225 0.00000 -0.00183 -0.00182 -1.28741 D28 0.77634 0.00170 0.00000 0.00187 0.00189 0.77824 D29 0.79802 -0.00173 0.00000 -0.00157 -0.00158 0.79644 D30 2.89865 -0.00216 0.00000 -0.00204 -0.00203 2.89662 D31 -1.32261 0.00179 0.00000 0.00167 0.00169 -1.32092 D32 -3.14004 -0.00305 0.00000 -0.00342 -0.00341 3.13974 D33 0.01236 -0.00445 0.00000 -0.00498 -0.00497 0.00740 D34 0.04052 0.00019 0.00000 0.00033 0.00032 0.04083 D35 -3.09027 -0.00121 0.00000 -0.00123 -0.00124 -3.09151 D36 1.92076 -0.01084 0.00000 -0.01136 -0.01139 1.90938 D37 -0.17365 -0.00565 0.00000 -0.00691 -0.00690 -0.18056 D38 -2.25782 -0.00650 0.00000 -0.00748 -0.00746 -2.26528 D39 -3.05049 0.00354 0.00000 0.00318 0.00312 -3.04736 D40 -0.81924 -0.03111 0.00000 -0.02861 -0.02848 -0.84772 D41 1.20761 0.01986 0.00000 0.01720 0.01713 1.22474 D42 -2.60057 -0.00287 0.00000 -0.00293 -0.00292 -2.60349 D43 -0.57640 0.00147 0.00000 0.00134 0.00133 -0.57507 D44 1.55357 -0.00123 0.00000 -0.00134 -0.00133 1.55225 D45 0.53015 -0.00145 0.00000 -0.00136 -0.00135 0.52880 D46 2.55433 0.00289 0.00000 0.00292 0.00290 2.55723 D47 -1.59889 0.00019 0.00000 0.00024 0.00025 -1.59864 D48 -2.74280 0.00643 0.00000 0.00654 0.00649 -2.73631 D49 0.37657 0.00633 0.00000 0.00644 0.00639 0.38295 D50 1.55293 -0.00146 0.00000 -0.00138 -0.00128 1.55165 D51 -1.61089 -0.00156 0.00000 -0.00148 -0.00138 -1.61227 D52 -0.46798 -0.00488 0.00000 -0.00507 -0.00512 -0.47310 D53 2.65139 -0.00498 0.00000 -0.00517 -0.00522 2.64617 D54 -3.13446 -0.00505 0.00000 -0.00546 -0.00545 -3.13991 D55 0.00605 -0.00325 0.00000 -0.00358 -0.00359 0.00246 D56 -0.01587 -0.00503 0.00000 -0.00547 -0.00546 -0.02133 D57 3.12463 -0.00323 0.00000 -0.00359 -0.00360 3.12104 D58 -1.85182 0.00222 0.00000 0.00153 0.00156 -1.85026 D59 2.21425 -0.00272 0.00000 -0.00138 -0.00133 2.21292 D60 0.32071 -0.00830 0.00000 -0.00900 -0.00907 0.31164 D61 1.29085 0.00047 0.00000 -0.00031 -0.00029 1.29056 D62 -0.92627 -0.00448 0.00000 -0.00322 -0.00318 -0.92945 D63 -2.81981 -0.01006 0.00000 -0.01084 -0.01092 -2.83073 D64 -1.08384 -0.00085 0.00000 -0.00248 -0.00244 -1.08628 D65 3.01456 0.03425 0.00000 0.03234 0.03225 3.04681 D66 1.03928 -0.02054 0.00000 -0.02107 -0.02104 1.01824 D67 1.29607 -0.02204 0.00000 -0.02080 -0.02070 1.27537 D68 -0.88872 0.01305 0.00000 0.01402 0.01399 -0.87472 D69 -2.86400 -0.04173 0.00000 -0.03938 -0.03930 -2.90330 D70 2.93756 0.00536 0.00000 0.00466 0.00466 2.94222 D71 0.75277 0.04046 0.00000 0.03948 0.03935 0.79213 D72 -1.22250 -0.01432 0.00000 -0.01392 -0.01394 -1.23645 D73 -1.08861 0.00799 0.00000 0.00663 0.00675 -1.08186 D74 1.10475 -0.00237 0.00000 -0.00253 -0.00250 1.10225 D75 3.13965 0.00007 0.00000 -0.00046 -0.00052 3.13914 D76 2.88858 0.00342 0.00000 0.00378 0.00397 2.89255 D77 -1.20125 -0.00693 0.00000 -0.00538 -0.00528 -1.20653 D78 0.83366 -0.00450 0.00000 -0.00331 -0.00329 0.83037 D79 1.03188 0.00873 0.00000 0.00799 0.00794 1.03982 D80 -3.05795 -0.00162 0.00000 -0.00117 -0.00131 -3.05926 D81 -1.02305 0.00082 0.00000 0.00090 0.00068 -1.02237 D82 -0.72498 0.00948 0.00000 0.00840 0.00851 -0.71647 D83 2.40846 0.01087 0.00000 0.00997 0.01007 2.41853 D84 -2.76059 -0.00643 0.00000 -0.00620 -0.00628 -2.76687 D85 0.37284 -0.00503 0.00000 -0.00464 -0.00472 0.36812 D86 1.47128 -0.00555 0.00000 -0.00501 -0.00503 1.46625 D87 -1.67847 -0.00416 0.00000 -0.00345 -0.00347 -1.68194 D88 3.13373 0.00168 0.00000 0.00186 0.00186 3.13560 D89 -0.00788 0.00177 0.00000 0.00197 0.00197 -0.00592 D90 0.00012 0.00032 0.00000 0.00034 0.00034 0.00046 D91 -3.14150 0.00041 0.00000 0.00045 0.00045 -3.14105 D92 -3.13219 -0.00188 0.00000 -0.00208 -0.00208 -3.13427 D93 0.00948 -0.00145 0.00000 -0.00160 -0.00160 0.00788 D94 0.00142 -0.00050 0.00000 -0.00055 -0.00055 0.00088 D95 -3.14009 -0.00007 0.00000 -0.00007 -0.00007 -3.14016 D96 -0.00159 -0.00006 0.00000 -0.00006 -0.00006 -0.00165 D97 3.13994 0.00011 0.00000 0.00012 0.00012 3.14006 D98 3.14003 -0.00015 0.00000 -0.00017 -0.00017 3.13986 D99 -0.00163 0.00002 0.00000 0.00002 0.00002 -0.00161 D100 -0.00152 0.00044 0.00000 0.00048 0.00048 -0.00104 D101 3.14013 0.00023 0.00000 0.00024 0.00024 3.14037 D102 3.13999 0.00000 0.00000 0.00000 0.00000 3.13998 D103 -0.00155 -0.00022 0.00000 -0.00024 -0.00024 -0.00179 D104 0.00149 -0.00001 0.00000 -0.00001 -0.00001 0.00148 D105 -3.14014 0.00009 0.00000 0.00010 0.00010 -3.14004 D106 -3.14004 -0.00018 0.00000 -0.00019 -0.00019 -3.14023 D107 0.00152 -0.00008 0.00000 -0.00008 -0.00008 0.00143 D108 0.00003 -0.00017 0.00000 -0.00019 -0.00019 -0.00016 D109 -3.14153 -0.00027 0.00000 -0.00030 -0.00030 3.14136 D110 3.14157 0.00004 0.00000 0.00004 0.00004 -3.14157 D111 0.00001 -0.00006 0.00000 -0.00006 -0.00006 -0.00006 Item Value Threshold Converged? Maximum Force 0.786275 0.000450 NO RMS Force 0.056611 0.000300 NO Maximum Displacement 0.161470 0.001800 NO RMS Displacement 0.044697 0.001200 NO Predicted change in Energy=-1.887196D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016989 -4.325083 -1.492838 2 6 0 0.194816 -3.792821 -0.732265 3 8 0 1.263806 -4.387534 -0.787284 4 7 0 0.033874 -2.674541 -0.025471 5 6 0 1.139960 -2.093198 0.737093 6 6 0 1.800114 -3.134906 1.633197 7 8 0 1.113269 -3.956627 2.230893 8 6 0 0.636281 -0.957382 1.634354 9 8 0 0.299006 0.197677 0.871748 10 1 0 -0.845336 -2.234745 -0.020628 11 7 0 3.128820 -3.047758 1.746592 12 6 0 3.882011 -3.968601 2.564711 13 1 0 3.600669 -2.333125 1.265792 14 6 0 -0.196768 5.106706 0.819993 15 6 0 -1.145463 4.004098 0.365880 16 8 0 -2.354826 4.195318 0.343380 17 7 0 -0.571340 2.847827 -0.023372 18 6 0 -1.160663 1.921126 -0.395231 19 15 0 -1.257330 0.529439 0.768838 20 8 0 -2.139540 -0.687486 0.380660 21 8 0 -1.899278 1.013818 2.035964 22 6 0 -0.822998 1.244757 -1.769959 23 6 0 -0.983580 2.054613 -3.050298 24 6 0 -2.084520 2.905051 -3.230478 25 6 0 -0.036757 1.972435 -4.063318 26 6 0 -2.230789 3.657726 -4.406597 27 6 0 -0.175871 2.728514 -5.250447 28 6 0 -1.270044 3.566694 -5.417316 29 1 0 0.417023 2.787259 0.011652 30 1 0 -1.104301 -5.360825 -1.169728 31 1 0 1.854891 -1.699254 0.019765 32 1 0 -0.244674 -1.307058 2.167068 33 1 0 1.410138 -0.708808 2.357565 34 1 0 4.773778 -3.457484 2.968838 35 1 0 3.273388 -4.267511 3.434846 36 1 0 0.783820 4.906496 0.388767 37 1 0 0.125635 0.940642 -1.578455 38 1 0 -2.781893 2.975472 -2.501002 39 1 0 0.756642 1.357784 -3.933324 40 1 0 -3.029408 4.267274 -4.527251 41 1 0 0.513991 2.670091 -5.988610 42 1 0 -1.366653 4.106551 -6.267793 43 1 0 -1.449100 0.376949 -2.006138 44 1 0 -2.194853 2.107977 -0.708886 45 1 0 4.233640 -4.839052 2.182422 46 1 0 -0.844043 -4.357883 -2.461490 47 1 0 -1.939291 -3.912453 -1.580354 48 1 0 -0.001573 5.133399 1.815801 49 1 0 -0.402691 6.096041 0.742416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526515 0.000000 3 O 2.388249 1.224520 0.000000 4 N 2.445765 1.332670 2.242194 0.000000 5 C 3.821823 2.437422 2.757361 1.463861 0.000000 6 C 4.373179 2.933469 2.777667 2.466317 1.524454 7 O 4.305803 3.106557 3.052497 2.810697 2.388413 8 C 4.884060 3.719608 4.245475 2.463036 1.532595 9 O 5.270528 4.302067 4.970652 3.020750 2.444063 10 H 2.562495 2.003981 3.109781 0.983084 2.129690 11 N 5.414167 3.912573 3.419621 3.585832 2.426074 12 C 6.371106 4.949379 4.273918 4.815786 3.791591 13 H 5.735914 4.209843 3.727821 3.808668 2.528275 14 C 9.745799 9.042368 9.739466 7.830441 7.323410 15 C 8.535021 7.987127 8.806466 6.793247 6.522115 16 O 8.818091 8.453878 9.382870 7.282644 7.205136 17 N 7.335433 6.722182 7.503450 5.555433 5.283994 18 C 6.343541 5.882185 6.769855 4.762751 4.763384 19 P 5.360907 4.800413 5.740581 3.544520 3.553342 20 O 4.242903 4.041154 5.161125 2.972719 3.585833 21 O 6.460243 5.928920 6.866617 4.646567 4.536253 22 C 5.580103 5.243085 6.086304 4.374742 4.613075 23 C 6.567139 6.399560 7.188409 5.705233 6.004839 24 C 7.512246 7.503194 8.388222 6.774327 7.149922 25 C 6.872187 6.662411 7.271387 6.156588 6.399842 26 C 8.584203 8.654186 9.488826 8.026242 8.419776 27 C 8.036189 7.942241 8.522360 7.519133 7.799420 28 C 8.817352 8.846354 9.546063 8.350162 8.701681 29 H 7.409811 6.625726 7.268631 5.475349 4.986760 30 H 1.088479 2.082719 2.588724 3.133830 4.398870 31 H 4.175002 2.775683 2.868372 2.066236 1.086681 32 H 4.806231 3.844255 4.526924 2.599005 2.140107 33 H 5.813260 4.531577 4.841953 3.381874 2.148363 34 H 7.361539 5.897245 5.224304 5.660881 4.477342 35 H 6.533968 5.202668 4.677522 5.000581 4.069032 36 H 9.591944 8.791003 9.380430 7.629294 7.017398 37 H 5.388950 4.809001 5.505528 3.935699 3.949026 38 H 7.578218 7.602567 8.574285 6.780815 7.180363 39 H 6.434027 6.090250 6.569890 5.661567 5.819708 40 H 9.331993 9.474316 10.359765 8.822614 9.249463 41 H 8.455076 8.336681 8.799209 8.022133 8.265339 42 H 9.696129 9.771404 10.445323 9.322621 9.684443 43 H 4.749663 4.659634 5.616561 3.928593 4.508900 44 H 6.586821 6.366355 7.359357 5.320410 5.555332 45 H 6.429682 5.089410 4.224090 5.215164 4.381729 46 H 0.984516 2.094933 2.692001 3.088457 4.392721 47 H 1.014181 2.299561 3.333840 2.800619 4.261694 48 H 10.071794 9.284859 9.951150 8.022186 7.395297 49 H 10.675840 10.016051 10.724856 8.814950 8.333274 6 7 8 9 10 6 C 0.000000 7 O 1.226468 0.000000 8 C 2.469031 3.094971 0.000000 9 O 3.733529 4.446183 1.424600 0.000000 10 H 3.247127 3.445339 2.562384 2.832407 0.000000 11 N 1.336381 2.263413 3.254999 4.393865 4.424700 12 C 2.428386 2.788819 4.524131 5.749949 5.660216 13 H 2.004954 3.123194 3.288784 4.178661 4.629419 14 C 8.518979 9.265573 6.174975 4.934272 7.417829 15 C 7.826103 8.482528 5.422170 4.102589 6.258005 16 O 8.524045 9.057847 6.096201 4.827332 6.614890 17 N 6.645383 7.363438 4.322733 2.929512 5.089953 18 C 6.200337 6.827538 3.953990 2.589623 4.184618 19 P 4.850001 5.280354 2.558422 1.594628 2.904085 20 O 4.804122 4.969046 3.057741 2.640300 2.056698 21 O 5.573117 5.815390 3.236662 2.618003 3.986669 22 C 6.135441 6.841809 4.309091 3.055141 3.894560 23 C 7.524306 8.271805 5.800175 4.525006 5.253247 24 C 8.673338 9.334616 6.781426 5.462538 6.185161 25 C 7.868247 8.723155 6.442071 5.255224 5.890459 26 C 9.943196 10.640365 8.124802 6.799465 7.475120 27 C 9.255742 10.115505 7.851490 6.641680 7.241072 28 C 10.200345 10.989797 8.592286 7.305102 7.934816 29 H 6.293996 7.133708 4.087001 2.731232 5.178332 30 H 4.609418 4.295767 5.502982 6.085543 3.340639 31 H 2.160384 3.245739 2.154595 2.597113 2.753108 32 H 2.794138 2.977969 1.087263 2.058560 2.451002 33 H 2.561784 3.263817 1.087970 2.064942 3.615446 34 H 3.275770 3.767364 5.015001 6.146672 6.481237 35 H 2.588295 2.492443 4.599246 5.945951 5.747724 36 H 8.200341 9.058526 5.996525 4.758286 7.336148 37 H 5.452402 6.282500 3.766351 2.566232 3.667792 38 H 8.684648 9.252952 6.652250 5.346357 6.086779 39 H 7.229056 8.146638 6.031046 4.964271 5.548133 40 H 10.773471 11.422208 8.871285 7.535858 8.207075 41 H 9.666646 10.575101 8.442931 7.295447 7.843595 42 H 11.175543 11.974662 9.596827 8.308234 8.916887 43 H 6.011262 6.580125 4.402549 3.371978 3.335824 44 H 6.995208 7.507689 4.785658 3.516672 4.599362 45 H 3.021227 3.243107 5.320595 6.524405 6.118157 46 H 5.025306 5.100052 5.525459 5.759354 3.235046 47 H 4.991457 4.883204 5.069553 5.283554 2.538540 48 H 8.464294 9.167537 6.126777 5.034177 7.640285 49 H 9.531853 10.274718 7.185110 5.941364 8.377361 11 12 13 14 15 11 N 0.000000 12 C 1.443803 0.000000 13 H 0.982095 2.107398 0.000000 14 C 8.855134 10.101567 8.364828 0.000000 15 C 8.360893 9.678547 7.968438 1.523807 0.000000 16 O 9.192472 10.511043 8.884781 2.390607 1.224594 17 N 7.182053 8.543664 6.775682 2.440103 1.348368 18 C 6.904845 8.299319 6.597570 3.543132 2.217722 19 P 5.743750 7.061894 5.660512 4.698806 3.499734 20 O 5.932308 7.196865 6.036687 6.126992 4.795765 21 O 6.470078 7.650318 6.484182 4.596614 3.507020 22 C 6.812392 8.252610 6.448710 4.691979 3.504248 23 C 8.121341 9.564591 7.674387 4.991343 3.936619 24 C 9.348052 10.790310 8.942947 4.981688 3.876019 25 C 8.305316 9.725400 7.756811 5.804824 4.997467 26 C 10.561755 12.005262 10.103079 5.792584 4.906571 27 C 9.656337 11.063202 9.074349 6.519699 5.840406 28 C 10.696848 12.125885 10.158525 6.513646 5.801051 29 H 6.664180 8.010362 6.158474 2.531795 2.011849 30 H 5.636889 6.383387 6.102087 10.693541 9.490077 31 H 2.534421 3.966850 2.236542 7.153374 6.453692 32 H 3.819333 4.926608 4.080659 6.553874 5.680147 33 H 2.966116 4.096255 2.937482 6.226274 5.719213 34 H 2.089891 1.104448 2.353876 10.132582 9.873602 35 H 2.087798 1.103134 2.924681 10.332250 9.867336 36 H 8.403146 9.648878 7.817667 1.089768 2.130019 37 H 5.998533 7.441562 5.557261 4.817944 3.844592 38 H 9.447640 10.876085 9.116307 4.717419 3.457598 39 H 7.569509 8.964527 6.981554 6.128412 5.394824 40 H 11.436546 12.879956 11.003751 6.109134 5.249880 41 H 9.968173 11.339095 9.337349 7.266316 6.701708 42 H 11.645762 13.067887 11.085965 7.252975 6.638150 43 H 6.838783 8.258160 6.599257 5.650306 4.344522 44 H 7.807207 9.196168 7.563783 3.914357 2.419010 45 H 2.149258 1.013644 2.742359 10.972823 10.508848 46 H 5.933635 6.910124 6.143919 10.038204 8.832191 47 H 6.123889 7.146487 6.425417 9.494382 8.190834 48 H 8.759879 9.924187 8.308287 1.015110 2.164736 49 H 9.853375 11.089474 9.346211 1.013512 2.251603 16 17 18 19 20 16 O 0.000000 17 N 2.265185 0.000000 18 C 2.672737 1.159463 0.000000 19 P 3.850218 2.544229 1.816918 0.000000 20 O 4.887690 3.888564 2.892242 1.552380 0.000000 21 O 3.632397 3.060698 2.698049 1.500776 2.385831 22 C 3.939354 2.384058 1.568876 2.673166 3.176792 23 C 4.240281 3.156171 2.664312 4.121516 4.541676 24 C 3.809241 3.546621 3.140103 4.724648 5.094081 25 C 5.452856 4.168123 3.836751 5.188619 5.589795 26 C 4.781910 4.756298 4.500223 6.125269 6.465835 27 C 6.179826 5.243371 5.019443 6.499021 6.872730 28 C 5.895552 5.486309 5.285943 6.891558 7.243659 29 H 3.126630 0.990836 1.845219 2.911106 4.329669 30 H 9.755674 8.305429 7.323240 6.202957 5.031454 31 H 7.250684 5.154067 4.730004 3.900526 4.136351 32 H 6.168851 4.708270 4.222035 2.520564 2.676871 33 H 6.502489 4.716437 4.593851 3.342559 4.063106 34 H 10.783107 8.790936 8.687001 7.557104 7.884512 35 H 10.623250 8.795979 8.522296 7.116583 7.172478 36 H 3.218530 2.498887 3.648027 4.844519 6.311793 37 H 4.520957 2.557619 2.003979 2.755261 3.408805 38 H 3.124247 3.322874 2.859074 4.358810 4.704663 39 H 6.001918 4.389930 4.063436 5.181945 5.584035 40 H 4.917650 5.323707 5.105900 6.720136 7.030583 41 H 7.116917 6.065772 5.886535 7.306371 7.673470 42 H 6.685205 6.419478 6.269410 7.894419 8.232986 43 H 4.573895 3.287410 2.250045 2.785771 2.703060 44 H 2.343042 1.911309 1.096742 2.356777 3.000797 45 H 11.331805 9.329602 9.024567 7.808308 7.816603 46 H 9.127267 7.611901 6.617827 5.872967 4.819537 47 H 8.343224 7.070847 6.003452 5.070916 3.779695 48 H 2.930158 2.988483 4.068274 4.885642 6.365001 49 H 2.753690 3.341522 4.393026 5.631888 7.011687 21 22 23 24 25 21 O 0.000000 22 C 3.961914 0.000000 23 C 5.271795 1.523457 0.000000 24 C 5.598793 2.545806 1.402775 0.000000 25 C 6.448967 2.531242 1.389041 2.399318 0.000000 26 C 6.971853 3.841374 2.442345 1.403984 2.787799 27 C 7.681282 3.838503 2.438686 2.784669 1.414314 28 C 7.903448 4.346775 2.823336 2.425573 2.428162 29 H 3.550800 2.662913 3.445867 4.096706 4.180339 30 H 7.179451 6.638760 7.651133 8.575094 7.955453 31 H 5.051693 4.363645 5.619050 6.876239 5.807857 32 H 2.853308 4.727198 6.250417 7.089456 7.043863 33 H 3.744744 5.083284 6.527739 7.516572 7.107061 34 H 8.086561 8.711554 9.988012 11.222728 10.103291 35 H 7.523682 8.617162 10.007404 11.161513 10.301284 36 H 5.006517 4.544260 4.804593 5.033100 5.394731 37 H 4.143628 1.014428 2.153511 3.387162 2.695461 38 H 5.021071 2.714235 2.093714 1.011644 3.314014 39 H 6.542524 2.681079 2.072119 3.310624 1.012016 40 H 7.412015 4.648281 3.355991 2.104777 3.799669 41 H 8.541714 4.649314 3.354878 3.796676 2.120565 42 H 8.876996 5.358725 3.835292 3.344281 3.344067 43 H 4.116655 1.095845 2.030157 2.879942 2.961803 44 H 2.969638 1.937269 2.636710 2.646871 3.990985 45 H 8.478811 8.843282 10.105610 11.366168 10.180467 46 H 7.084898 5.645195 6.440983 7.408126 6.579551 47 H 6.111260 5.280046 6.219324 7.015865 6.664583 48 H 4.541003 5.352939 5.841420 5.896537 6.675101 49 H 5.453626 5.479384 5.572725 5.366084 6.342958 26 27 28 29 30 26 C 0.000000 27 C 2.407947 0.000000 28 C 1.397452 1.388382 0.000000 29 H 5.223940 5.295721 5.738241 0.000000 30 H 9.647827 9.107780 9.887875 8.372656 0.000000 31 H 8.061185 7.176647 8.188850 4.711298 4.855802 32 H 8.473889 8.444531 9.073462 4.674087 5.320357 33 H 8.836112 8.497792 9.268877 4.325746 6.356529 34 H 12.413187 11.415877 12.497777 8.168420 7.436548 35 H 12.433567 11.673735 12.664056 8.345470 6.446829 36 H 5.800243 6.120894 6.302700 2.183556 10.555178 37 H 4.575333 4.095231 4.856019 2.454250 6.433374 38 H 2.097731 3.796286 3.337682 4.072091 8.607001 39 H 3.799799 2.117380 3.344992 4.209700 7.499352 40 H 1.011879 3.321667 2.092461 5.888122 10.376864 41 H 3.318434 1.012031 2.076789 6.002189 9.504531 42 H 2.100530 2.086131 1.011973 6.659840 10.755944 43 H 4.139655 4.204344 4.673614 3.655611 5.808659 44 H 4.009498 5.008705 5.015221 2.793294 7.562056 45 H 12.545886 11.487358 12.597743 8.799968 6.324774 46 H 8.364000 7.644721 8.468607 7.665493 1.655982 47 H 8.085805 7.789845 8.432545 7.278245 1.721512 48 H 6.772389 7.466305 7.508766 2.989071 10.966227 49 H 5.983282 6.877942 6.715072 3.486256 11.636509 31 32 33 34 35 31 H 0.000000 32 H 3.028680 0.000000 33 H 2.577615 1.769914 0.000000 34 H 4.506474 5.518336 4.386678 0.000000 35 H 4.502317 4.769519 4.158918 1.767619 0.000000 36 H 6.702185 6.544341 5.983317 9.619391 9.981931 37 H 3.537469 4.383860 4.456781 7.850262 7.884568 38 H 7.050326 6.824106 7.399509 11.330942 11.151751 39 H 5.116497 6.731923 6.653807 9.325450 9.605617 40 H 8.951603 9.145590 9.584971 13.294847 13.265097 41 H 7.549156 9.105403 9.048684 11.658852 12.022734 42 H 9.144348 10.085280 10.261338 13.425158 13.630705 43 H 4.396732 4.658558 5.328792 8.841802 8.571885 44 H 5.605922 4.872040 5.507574 9.646856 9.365844 45 H 4.493759 5.703554 5.006172 1.678967 1.678485 46 H 4.528706 5.575870 6.451385 7.865055 7.192231 47 H 4.674874 4.868571 6.081877 8.122034 7.242260 48 H 7.304611 6.454608 6.034718 9.896299 10.085821 49 H 8.147731 7.540588 7.225028 11.091557 11.321041 36 37 38 39 40 36 H 0.000000 37 H 4.475619 0.000000 38 H 4.979351 3.666790 0.000000 39 H 5.592367 2.473374 4.146046 0.000000 40 H 6.254323 5.451255 2.415720 4.811659 0.000000 41 H 6.763524 4.753028 4.808275 2.450557 4.152377 42 H 7.040898 5.851478 4.179827 4.184956 2.412482 43 H 5.589124 1.726399 2.962019 3.088912 4.897756 44 H 4.231908 2.739249 2.075775 4.435213 4.465306 45 H 10.492576 8.026504 11.498651 9.375107 13.442350 46 H 9.828663 5.458424 7.585178 6.115336 9.134360 47 H 9.437512 5.274131 7.000078 6.370237 8.762448 48 H 1.644613 5.395958 5.569706 6.919725 7.081827 49 H 1.716944 5.678355 5.091004 6.757047 6.165503 41 42 43 44 45 41 H 0.000000 42 H 2.382894 0.000000 43 H 4.997230 5.663783 0.000000 44 H 5.960645 5.965036 2.288115 0.000000 45 H 11.704221 13.520105 8.777485 9.896788 0.000000 46 H 7.979802 9.295575 4.795004 6.834007 6.897848 47 H 8.293443 9.306151 4.338266 6.088543 7.288494 48 H 8.200154 8.262104 6.271075 4.509734 10.840721 49 H 7.608163 7.350532 6.430983 4.606818 11.964341 46 47 48 49 46 H 0.000000 47 H 1.474576 0.000000 48 H 10.444587 9.854748 0.000000 49 H 10.942775 10.388762 1.496574 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953850 3.014959 -1.967627 2 6 0 3.264305 2.107875 -0.779745 3 8 0 4.103200 2.444030 0.046515 4 7 0 2.590413 0.961699 -0.689423 5 6 0 2.824471 0.028938 0.414236 6 6 0 4.309680 -0.275214 0.574258 7 8 0 5.015988 -0.431824 -0.416108 8 6 0 2.101006 -1.297957 0.159684 9 8 0 0.691839 -1.161026 0.317742 10 1 0 1.923684 0.743886 -1.378251 11 7 0 4.746339 -0.401294 1.830979 12 6 0 6.129247 -0.691297 2.127677 13 1 0 4.105790 -0.301052 2.568651 14 6 0 -3.575660 -3.394870 1.387992 15 6 0 -3.187629 -2.492206 0.223253 16 8 0 -3.774197 -2.574303 -0.848581 17 7 0 -2.200261 -1.605224 0.460874 18 6 0 -1.797932 -0.852945 -0.324341 19 15 0 -0.166518 -1.240836 -1.023784 20 8 0 0.368243 -0.342902 -2.171664 21 8 0 -0.235171 -2.595234 -1.666606 22 6 0 -1.722294 0.682363 -0.010532 23 6 0 -3.010778 1.439969 0.284024 24 6 0 -4.175964 1.193412 -0.457144 25 6 0 -3.059147 2.386255 1.299720 26 6 0 -5.366390 1.885311 -0.182679 27 6 0 -4.254747 3.086415 1.583619 28 6 0 -5.401591 2.833816 0.842978 29 1 0 -1.793012 -1.597210 1.364113 30 1 0 3.924683 3.207490 -2.420619 31 1 0 2.430419 0.490046 1.315889 32 1 0 2.320047 -1.617825 -0.856114 33 1 0 2.479108 -2.045380 0.854001 34 1 0 6.190448 -1.276279 3.062480 35 1 0 6.548139 -1.330660 1.332285 36 1 0 -3.259508 -2.909083 2.310842 37 1 0 -1.058126 0.664099 0.756026 38 1 0 -4.155845 0.506607 -1.199652 39 1 0 -2.217908 2.564632 1.833272 40 1 0 -6.201105 1.700964 -0.724126 41 1 0 -4.291225 3.775274 2.324124 42 1 0 -6.255580 3.336292 1.048670 43 1 0 -1.322100 1.286717 -0.832407 44 1 0 -2.447890 -0.673064 -1.189234 45 1 0 6.805587 0.054631 2.244426 46 1 0 2.616444 3.890447 -1.669382 47 1 0 2.254302 2.891096 -2.691403 48 1 0 -3.094033 -4.287499 1.429173 49 1 0 -4.501769 -3.786742 1.514350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2748377 0.1011106 0.0864473 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2638.6636880165 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.49107233 A.U. after 13 cycles Convg = 0.6543D-08 -V/T = 2.0003 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034397194 -0.042786178 0.067595725 2 6 0.012487507 -0.000127329 -0.002089096 3 8 -0.023492533 0.010379697 -0.005344659 4 7 0.025821886 -0.008133734 0.004897985 5 6 -0.012942451 -0.000006563 -0.013368694 6 6 -0.044913717 -0.036146009 0.012739964 7 8 0.031256376 0.029374123 -0.015139318 8 6 -0.008541342 -0.000998329 -0.001972728 9 8 0.032295492 -0.022042660 0.005979217 10 1 -0.021429874 0.018069062 0.006374043 11 7 0.007554477 -0.017856851 0.008338193 12 6 -0.009338841 0.055035627 0.065438618 13 1 0.006571227 0.004829507 -0.008329313 14 6 0.038850551 -0.061455652 -0.033301356 15 6 -0.051526552 0.044321658 0.010351698 16 8 0.042857413 -0.008029489 -0.003048532 17 7 0.218343147 0.349121879 0.117533689 18 6 -0.268066314 -0.376829114 -0.181006949 19 15 -0.144690264 -0.039144633 0.057694022 20 8 0.063547514 0.023434413 -0.032603567 21 8 0.045007777 0.022040632 -0.001913628 22 6 -0.032019439 0.016863546 -0.024252265 23 6 0.008301850 0.020289372 0.006533458 24 6 0.041095817 0.000692164 -0.056601589 25 6 -0.048874852 0.046917787 -0.023991021 26 6 0.055281446 -0.047771071 0.015443613 27 6 -0.044016417 -0.004636813 0.058555664 28 6 0.004896441 -0.034610942 0.056374795 29 1 0.008664691 0.006009402 0.007102158 30 1 -0.004530703 0.002383488 -0.000574443 31 1 0.003349181 0.000818485 0.003959673 32 1 0.006850579 0.001477060 0.001186719 33 1 -0.003264899 0.004807041 -0.004081469 34 1 -0.010906581 -0.000675809 -0.004679500 35 1 0.005066157 0.007976295 -0.012033782 36 1 -0.000302854 0.007094780 -0.004311926 37 1 0.063424524 -0.026351781 -0.015893168 38 1 -0.039911582 0.006576968 0.040529925 39 1 0.047183427 -0.034022168 0.004887915 40 1 -0.046431285 0.034687470 -0.005108280 41 1 0.041656333 -0.005659320 -0.040761505 42 1 -0.006148723 0.031606545 -0.048742572 43 1 0.004648124 0.001719817 0.024885588 44 1 0.000407718 0.009475833 0.036499995 45 1 0.011745858 -0.048647845 -0.044284712 46 1 0.042450034 -0.010231288 -0.093768030 47 1 -0.053869394 0.041064972 0.032432650 48 1 0.004439096 -0.024340352 0.067150224 49 1 -0.033233218 0.053436303 -0.035283427 ------------------------------------------------------------------- Cartesian Forces: Max 0.376829114 RMS 0.063149463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.449057133 RMS 0.034169292 Search for a local minimum. Step number 2 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41423. Iteration 1 RMS(Cart)= 0.06235499 RMS(Int)= 0.00212045 Iteration 2 RMS(Cart)= 0.00430513 RMS(Int)= 0.00017914 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00017899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88470 -0.01414 -0.01940 0.00000 -0.01940 2.86530 R2 2.05693 -0.00208 -0.00223 0.00000 -0.00223 2.05470 R3 1.86047 0.10005 0.11034 0.00000 0.11034 1.97080 R4 1.91652 0.06290 0.07261 0.00000 0.07261 1.98913 R5 2.31401 -0.02531 -0.02044 0.00000 -0.02044 2.29356 R6 2.51838 0.00125 0.00053 0.00000 0.00053 2.51892 R7 2.76630 -0.01812 -0.02106 0.00000 -0.02106 2.74523 R8 1.85776 0.02728 0.02840 0.00000 0.02840 1.88616 R9 2.88080 0.00410 0.00482 0.00000 0.00482 2.88562 R10 2.89618 -0.00545 -0.00927 0.00000 -0.00927 2.88692 R11 2.05353 -0.00011 -0.00029 0.00000 -0.00029 2.05324 R12 2.31769 -0.04456 -0.03494 0.00000 -0.03494 2.28275 R13 2.52539 0.01105 0.00773 0.00000 0.00773 2.53312 R14 2.69210 -0.01139 -0.01264 0.00000 -0.01264 2.67946 R15 2.05463 -0.00544 -0.00684 0.00000 -0.00684 2.04779 R16 2.05597 -0.00394 -0.00493 0.00000 -0.00493 2.05103 R17 3.01341 0.02857 0.02570 0.00000 0.02570 3.03911 R18 2.72839 -0.00801 -0.00992 0.00000 -0.00992 2.71847 R19 1.85589 0.01075 0.01176 0.00000 0.01176 1.86765 R20 2.08711 -0.01083 -0.01236 0.00000 -0.01236 2.07474 R21 2.08462 -0.01445 -0.01700 0.00000 -0.01700 2.06762 R22 1.91551 0.06255 0.07119 0.00000 0.07119 1.98670 R23 2.87958 -0.01392 -0.01974 0.00000 -0.01974 2.85983 R24 2.05936 0.00013 0.00106 0.00000 0.00106 2.06042 R25 1.91828 0.06609 0.07585 0.00000 0.07585 1.99413 R26 1.91526 0.06161 0.07108 0.00000 0.07108 1.98634 R27 2.31415 -0.04352 -0.03493 0.00000 -0.03493 2.27922 R28 2.54805 0.00944 0.01440 0.00000 0.01440 2.56245 R29 2.19107 0.44906 0.22767 0.00000 0.22767 2.41874 R30 1.87241 0.00853 0.01371 0.00000 0.01371 1.88612 R31 3.43348 0.02137 0.03647 0.00000 0.03647 3.46994 R32 2.96475 0.01498 0.03024 0.00000 0.03024 2.99499 R33 2.07254 -0.00921 -0.00875 0.00000 -0.00875 2.06379 R34 2.93357 -0.04633 -0.03647 0.00000 -0.03647 2.89710 R35 2.83606 -0.01375 -0.00699 0.00000 -0.00699 2.82907 R36 2.87892 0.00012 0.00048 0.00000 0.00048 2.87940 R37 1.91699 0.06421 0.07335 0.00000 0.07335 1.99034 R38 2.07085 -0.00938 -0.01117 0.00000 -0.01117 2.05968 R39 2.65086 -0.00652 -0.00708 0.00000 -0.00709 2.64377 R40 2.62491 -0.00004 -0.00024 0.00000 -0.00025 2.62466 R41 2.65314 -0.02050 -0.02388 0.00000 -0.02388 2.62927 R42 1.91173 0.05720 0.06587 0.00000 0.06587 1.97760 R43 2.67267 -0.02415 -0.02736 0.00000 -0.02736 2.64530 R44 1.91243 0.05828 0.06674 0.00000 0.06674 1.97917 R45 2.64080 -0.00817 -0.00865 0.00000 -0.00864 2.63216 R46 1.91217 0.05815 0.06662 0.00000 0.06662 1.97879 R47 2.62366 -0.00596 -0.00690 0.00000 -0.00689 2.61677 R48 1.91246 0.05845 0.06696 0.00000 0.06696 1.97942 R49 1.91235 0.05841 0.06690 0.00000 0.06690 1.97926 A1 1.82096 0.01405 0.01846 0.00000 0.01829 1.83925 A2 1.94162 -0.01279 -0.01813 0.00000 -0.01815 1.92346 A3 2.24343 -0.04132 -0.05722 0.00000 -0.05751 2.18593 A4 1.84882 0.00108 0.00162 0.00000 0.00180 1.85061 A5 1.91752 0.00771 0.00997 0.00000 0.00962 1.92714 A6 1.65932 0.03692 0.05379 0.00000 0.05365 1.71297 A7 2.09587 -0.00440 -0.00795 0.00000 -0.00795 2.08792 A8 2.04988 -0.00458 -0.00459 0.00000 -0.00459 2.04528 A9 2.13743 0.00898 0.01254 0.00000 0.01254 2.14997 A10 2.11562 0.00357 0.00510 0.00000 0.00510 2.12072 A11 2.07832 0.00657 0.00963 0.00000 0.00963 2.08794 A12 2.08924 -0.01014 -0.01473 0.00000 -0.01473 2.07451 A13 1.94126 0.00522 0.00841 0.00000 0.00843 1.94969 A14 1.92940 -0.01137 -0.01852 0.00000 -0.01852 1.91089 A15 1.87256 0.00380 0.00568 0.00000 0.00563 1.87819 A16 1.88031 0.00424 0.00619 0.00000 0.00625 1.88656 A17 1.92927 -0.00272 -0.00347 0.00000 -0.00352 1.92575 A18 1.91135 0.00060 0.00138 0.00000 0.00138 1.91273 A19 2.09645 0.01147 0.01416 0.00000 0.01415 2.11060 A20 2.02180 -0.00456 -0.00436 0.00000 -0.00436 2.01744 A21 2.16415 -0.00702 -0.01001 0.00000 -0.01001 2.15414 A22 1.94474 -0.01235 -0.01973 0.00000 -0.01970 1.92505 A23 1.89103 0.00045 -0.00007 0.00000 -0.00009 1.89094 A24 1.90153 0.00986 0.01585 0.00000 0.01584 1.91736 A25 1.90839 0.00622 0.00935 0.00000 0.00930 1.91769 A26 1.91664 -0.00151 -0.00216 0.00000 -0.00203 1.91461 A27 1.90086 -0.00250 -0.00296 0.00000 -0.00302 1.89784 A28 2.02006 0.00330 0.00171 0.00000 0.00171 2.02177 A29 2.12371 0.00269 0.00329 0.00000 0.00329 2.12699 A30 2.07556 -0.00035 -0.00015 0.00000 -0.00015 2.07541 A31 2.08388 -0.00233 -0.00312 0.00000 -0.00312 2.08076 A32 1.91070 0.00120 0.00195 0.00000 0.00188 1.91258 A33 1.90918 0.00066 0.00087 0.00000 0.00076 1.90994 A34 2.11175 -0.02914 -0.04153 0.00000 -0.04168 2.07007 A35 1.85694 0.00274 0.00368 0.00000 0.00367 1.86060 A36 1.82896 0.01432 0.02051 0.00000 0.02040 1.84936 A37 1.82987 0.01403 0.02016 0.00000 0.01999 1.84986 A38 1.88530 0.01570 0.02091 0.00000 0.02104 1.90634 A39 2.01650 -0.02142 -0.02967 0.00000 -0.02992 1.98658 A40 2.16159 -0.03694 -0.05091 0.00000 -0.05132 2.11027 A41 1.79260 0.00746 0.01088 0.00000 0.01122 1.80381 A42 1.90908 0.00523 0.00625 0.00000 0.00618 1.91526 A43 1.65940 0.03737 0.05346 0.00000 0.05281 1.71221 A44 2.10288 0.00869 0.01162 0.00000 0.01162 2.11450 A45 2.02800 -0.01149 -0.01336 0.00000 -0.01336 2.01464 A46 2.15208 0.00281 0.00174 0.00000 0.00174 2.15381 A47 2.16706 0.01368 0.03043 0.00000 0.03042 2.19748 A48 2.05663 -0.01477 -0.03348 0.00000 -0.03348 2.02315 A49 2.05950 0.00109 0.00305 0.00000 0.00305 2.06255 A50 2.01946 0.00611 0.01159 0.00000 0.01185 2.03131 A51 2.11321 -0.02915 -0.03960 0.00000 -0.03961 2.07360 A52 2.02065 -0.00396 -0.00456 0.00000 -0.00411 2.01654 A53 1.81587 0.01826 0.02086 0.00000 0.02095 1.83682 A54 1.83750 -0.00870 -0.01496 0.00000 -0.01557 1.82193 A55 1.59660 0.02181 0.03134 0.00000 0.03149 1.62809 A56 1.72013 0.00928 0.00488 0.00000 0.00421 1.72434 A57 1.99072 -0.01957 -0.03037 0.00000 -0.03110 1.95962 A58 2.01544 -0.01526 -0.02151 0.00000 -0.02153 1.99391 A59 2.06062 -0.02423 -0.02610 0.00000 -0.02659 2.03403 A60 1.89281 -0.00739 -0.01205 0.00000 -0.01203 1.88079 A61 1.79368 0.05145 0.07760 0.00000 0.07807 1.87176 A62 2.07665 -0.01672 -0.02234 0.00000 -0.02242 2.05423 A63 1.73665 0.03110 0.04515 0.00000 0.04528 1.78193 A64 1.99028 -0.01925 -0.02781 0.00000 -0.02749 1.96279 A65 2.00049 -0.01830 -0.02799 0.00000 -0.02758 1.97291 A66 1.75140 0.02700 0.03763 0.00000 0.03745 1.78885 A67 1.91513 -0.00772 -0.01082 0.00000 -0.01007 1.90506 A68 2.10942 0.00337 0.00234 0.00000 0.00234 2.11176 A69 2.10553 -0.00220 -0.00214 0.00000 -0.00213 2.10340 A70 2.06822 -0.00116 -0.00019 0.00000 -0.00020 2.06802 A71 2.11108 -0.00132 -0.00235 0.00000 -0.00235 2.10873 A72 2.08358 0.00291 0.00434 0.00000 0.00435 2.08792 A73 2.08853 -0.00158 -0.00200 0.00000 -0.00200 2.08654 A74 2.11002 0.00065 0.00028 0.00000 0.00027 2.11029 A75 2.06763 0.00275 0.00450 0.00000 0.00450 2.07213 A76 2.10554 -0.00340 -0.00478 0.00000 -0.00477 2.10076 A77 2.09362 0.00207 0.00236 0.00000 0.00236 2.09598 A78 2.10024 -0.00287 -0.00403 0.00000 -0.00404 2.09620 A79 2.08933 0.00080 0.00168 0.00000 0.00167 2.09100 A80 2.09571 -0.00023 -0.00065 0.00000 -0.00064 2.09507 A81 2.11100 -0.00320 -0.00447 0.00000 -0.00447 2.10653 A82 2.07647 0.00343 0.00512 0.00000 0.00511 2.08158 A83 2.08772 0.00000 0.00054 0.00000 0.00055 2.08828 A84 2.10302 -0.00075 -0.00124 0.00000 -0.00124 2.10178 A85 2.09244 0.00075 0.00069 0.00000 0.00069 2.09313 D1 0.92750 0.00540 0.00858 0.00000 0.00838 0.93588 D2 -2.21627 0.00425 0.00653 0.00000 0.00635 -2.20992 D3 -1.05839 0.00235 0.00477 0.00000 0.00488 -1.05350 D4 2.08103 0.00121 0.00272 0.00000 0.00285 2.08388 D5 -3.07475 -0.00637 -0.01070 0.00000 -0.01065 -3.08540 D6 0.06466 -0.00751 -0.01275 0.00000 -0.01268 0.05198 D7 3.13939 -0.00127 -0.00252 0.00000 -0.00250 3.13689 D8 -0.00419 -0.00236 -0.00381 0.00000 -0.00381 -0.00800 D9 -0.00443 -0.00246 -0.00464 0.00000 -0.00464 -0.00907 D10 3.13517 -0.00355 -0.00592 0.00000 -0.00595 3.12922 D11 -0.89030 -0.00391 -0.00746 0.00000 -0.00751 -0.89781 D12 -2.97840 -0.00514 -0.00856 0.00000 -0.00854 -2.98694 D13 1.22161 -0.00171 -0.00314 0.00000 -0.00310 1.21851 D14 2.25330 -0.00283 -0.00618 0.00000 -0.00624 2.24705 D15 0.16519 -0.00406 -0.00728 0.00000 -0.00727 0.15793 D16 -1.91798 -0.00062 -0.00186 0.00000 -0.00183 -1.91981 D17 -0.69939 0.00156 0.00220 0.00000 0.00215 -0.69724 D18 2.48312 0.00474 0.00781 0.00000 0.00781 2.49093 D19 1.41768 -0.00653 -0.01150 0.00000 -0.01152 1.40616 D20 -1.68300 -0.00335 -0.00590 0.00000 -0.00585 -1.68885 D21 -2.77769 -0.00479 -0.00804 0.00000 -0.00806 -2.78575 D22 0.40482 -0.00161 -0.00244 0.00000 -0.00240 0.40242 D23 -1.26314 0.00056 0.00112 0.00000 0.00103 -1.26211 D24 0.83703 0.00097 0.00049 0.00000 0.00047 0.83750 D25 2.90268 0.00377 0.00575 0.00000 0.00579 2.90847 D26 2.89560 -0.00165 -0.00195 0.00000 -0.00200 2.89360 D27 -1.28741 -0.00125 -0.00258 0.00000 -0.00257 -1.28997 D28 0.77824 0.00156 0.00268 0.00000 0.00275 0.78099 D29 0.79644 -0.00124 -0.00224 0.00000 -0.00229 0.79415 D30 2.89662 -0.00084 -0.00287 0.00000 -0.00285 2.89377 D31 -1.32092 0.00197 0.00239 0.00000 0.00246 -1.31846 D32 3.13974 -0.00274 -0.00482 0.00000 -0.00478 3.13496 D33 0.00740 -0.00414 -0.00702 0.00000 -0.00698 0.00041 D34 0.04083 0.00009 0.00045 0.00000 0.00041 0.04124 D35 -3.09151 -0.00131 -0.00175 0.00000 -0.00180 -3.09331 D36 1.90938 -0.00795 -0.01611 0.00000 -0.01620 1.89317 D37 -0.18056 -0.00480 -0.00976 0.00000 -0.00972 -0.19028 D38 -2.26528 -0.00464 -0.01055 0.00000 -0.01049 -2.27576 D39 -3.04736 0.00614 0.00442 0.00000 0.00421 -3.04315 D40 -0.84772 -0.02700 -0.04028 0.00000 -0.03982 -0.88754 D41 1.22474 0.01524 0.02423 0.00000 0.02398 1.24872 D42 -2.60349 -0.00289 -0.00413 0.00000 -0.00409 -2.60759 D43 -0.57507 0.00146 0.00188 0.00000 0.00183 -0.57324 D44 1.55225 -0.00114 -0.00188 0.00000 -0.00186 1.55038 D45 0.52880 -0.00147 -0.00190 0.00000 -0.00187 0.52694 D46 2.55723 0.00287 0.00411 0.00000 0.00405 2.56128 D47 -1.59864 0.00028 0.00035 0.00000 0.00036 -1.59828 D48 -2.73631 0.00577 0.00918 0.00000 0.00902 -2.72730 D49 0.38295 0.00609 0.00903 0.00000 0.00887 0.39183 D50 1.55165 -0.00180 -0.00181 0.00000 -0.00144 1.55021 D51 -1.61227 -0.00148 -0.00195 0.00000 -0.00158 -1.61385 D52 -0.47310 -0.00435 -0.00725 0.00000 -0.00746 -0.48056 D53 2.64617 -0.00404 -0.00739 0.00000 -0.00760 2.63857 D54 -3.13991 -0.00451 -0.00771 0.00000 -0.00768 3.13560 D55 0.00246 -0.00293 -0.00507 0.00000 -0.00510 -0.00264 D56 -0.02133 -0.00411 -0.00772 0.00000 -0.00770 -0.02903 D57 3.12104 -0.00253 -0.00509 0.00000 -0.00511 3.11592 D58 -1.85026 0.00257 0.00220 0.00000 0.00230 -1.84796 D59 2.21292 -0.00214 -0.00188 0.00000 -0.00170 2.21121 D60 0.31164 -0.00793 -0.01283 0.00000 -0.01305 0.29860 D61 1.29056 0.00098 -0.00041 0.00000 -0.00035 1.29020 D62 -0.92945 -0.00373 -0.00450 0.00000 -0.00435 -0.93381 D63 -2.83073 -0.00953 -0.01544 0.00000 -0.01570 -2.84642 D64 -1.08628 -0.00212 -0.00345 0.00000 -0.00330 -1.08958 D65 3.04681 0.02834 0.04562 0.00000 0.04533 3.09215 D66 1.01824 -0.01751 -0.02976 0.00000 -0.02968 0.98856 D67 1.27537 -0.02047 -0.02927 0.00000 -0.02892 1.24645 D68 -0.87472 0.00998 0.01979 0.00000 0.01972 -0.85501 D69 -2.90330 -0.03586 -0.05558 0.00000 -0.05529 -2.95859 D70 2.94222 0.00596 0.00659 0.00000 0.00659 2.94881 D71 0.79213 0.03642 0.05566 0.00000 0.05522 0.84735 D72 -1.23645 -0.00943 -0.01972 0.00000 -0.01979 -1.25624 D73 -1.08186 0.00712 0.00954 0.00000 0.00996 -1.07190 D74 1.10225 -0.00167 -0.00354 0.00000 -0.00344 1.09881 D75 3.13914 -0.00048 -0.00073 0.00000 -0.00091 3.13823 D76 2.89255 0.00498 0.00561 0.00000 0.00627 2.89882 D77 -1.20653 -0.00381 -0.00746 0.00000 -0.00713 -1.21365 D78 0.83037 -0.00263 -0.00466 0.00000 -0.00459 0.82577 D79 1.03982 0.00633 0.01122 0.00000 0.01106 1.05088 D80 -3.05926 -0.00246 -0.00185 0.00000 -0.00234 -3.06160 D81 -1.02237 -0.00127 0.00096 0.00000 0.00020 -1.02217 D82 -0.71647 0.00848 0.01204 0.00000 0.01241 -0.70406 D83 2.41853 0.00978 0.01424 0.00000 0.01462 2.43315 D84 -2.76687 -0.00575 -0.00889 0.00000 -0.00917 -2.77605 D85 0.36812 -0.00446 -0.00668 0.00000 -0.00696 0.36116 D86 1.46625 -0.00498 -0.00712 0.00000 -0.00721 1.45904 D87 -1.68194 -0.00368 -0.00491 0.00000 -0.00500 -1.68695 D88 3.13560 0.00153 0.00263 0.00000 0.00264 3.13824 D89 -0.00592 0.00169 0.00278 0.00000 0.00279 -0.00313 D90 0.00046 0.00027 0.00048 0.00000 0.00048 0.00095 D91 -3.14105 0.00043 0.00063 0.00000 0.00063 -3.14042 D92 -3.13427 -0.00172 -0.00294 0.00000 -0.00294 -3.13721 D93 0.00788 -0.00134 -0.00227 0.00000 -0.00226 0.00562 D94 0.00088 -0.00044 -0.00077 0.00000 -0.00077 0.00010 D95 -3.14016 -0.00006 -0.00010 0.00000 -0.00010 -3.14026 D96 -0.00165 -0.00004 -0.00009 0.00000 -0.00009 -0.00174 D97 3.14006 0.00014 0.00017 0.00000 0.00017 3.14023 D98 3.13986 -0.00020 -0.00024 0.00000 -0.00024 3.13962 D99 -0.00161 -0.00003 0.00003 0.00000 0.00003 -0.00159 D100 -0.00104 0.00039 0.00068 0.00000 0.00068 -0.00036 D101 3.14037 0.00019 0.00035 0.00000 0.00035 3.14072 D102 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D103 -0.00179 -0.00020 -0.00034 0.00000 -0.00034 -0.00213 D104 0.00148 -0.00002 -0.00001 0.00000 -0.00001 0.00147 D105 -3.14004 0.00009 0.00014 0.00000 0.00014 -3.13990 D106 -3.14023 -0.00019 -0.00027 0.00000 -0.00027 -3.14051 D107 0.00143 -0.00009 -0.00012 0.00000 -0.00012 0.00131 D108 -0.00016 -0.00015 -0.00027 0.00000 -0.00027 -0.00043 D109 3.14136 -0.00025 -0.00042 0.00000 -0.00042 3.14094 D110 -3.14157 0.00004 0.00006 0.00000 0.00006 -3.14151 D111 -0.00006 -0.00006 -0.00009 0.00000 -0.00009 -0.00015 Item Value Threshold Converged? Maximum Force 0.449057 0.000450 NO RMS Force 0.034169 0.000300 NO Maximum Displacement 0.242711 0.001800 NO RMS Displacement 0.063535 0.001200 NO Predicted change in Energy=-1.221960D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069488 -4.290715 -1.440187 2 6 0 0.157979 -3.782974 -0.709066 3 8 0 1.208506 -4.381963 -0.812398 4 7 0 0.017461 -2.677236 0.021934 5 6 0 1.130220 -2.112117 0.765433 6 6 0 1.812596 -3.158757 1.643303 7 8 0 1.165055 -3.982122 2.244945 8 6 0 0.621475 -0.991984 1.671147 9 8 0 0.276176 0.146162 0.899228 10 1 0 -0.869399 -2.220979 0.061130 11 7 0 3.146056 -3.057157 1.735069 12 6 0 3.924053 -3.967527 2.532178 13 1 0 3.604856 -2.331844 1.244970 14 6 0 -0.205450 5.153963 0.779381 15 6 0 -1.166347 4.068580 0.344781 16 8 0 -2.356224 4.263653 0.315775 17 7 0 -0.592577 2.897441 -0.026603 18 6 0 -1.212763 1.849542 -0.420976 19 15 0 -1.296924 0.454435 0.769941 20 8 0 -2.095999 -0.776802 0.327372 21 8 0 -1.928658 0.964980 2.027516 22 6 0 -0.800621 1.193029 -1.803354 23 6 0 -0.960087 2.035430 -3.062968 24 6 0 -2.077228 2.858188 -3.242792 25 6 0 0.008006 2.005817 -4.058455 26 6 0 -2.217237 3.628938 -4.392657 27 6 0 -0.127549 2.780299 -5.216616 28 6 0 -1.238253 3.590384 -5.382717 29 1 0 0.403910 2.865690 0.020234 30 1 0 -1.173486 -5.330937 -1.141277 31 1 0 1.834823 -1.706266 0.044766 32 1 0 -0.249841 -1.353710 2.204296 33 1 0 1.386567 -0.725748 2.393477 34 1 0 4.813749 -3.451885 2.916823 35 1 0 3.340744 -4.277469 3.404428 36 1 0 0.778049 4.954586 0.353007 37 1 0 0.196590 0.906127 -1.622849 38 1 0 -2.817039 2.894993 -2.503542 39 1 0 0.845263 1.390237 -3.928192 40 1 0 -3.058625 4.239916 -4.516175 41 1 0 0.605015 2.755969 -5.964908 42 1 0 -1.337623 4.169588 -6.249693 43 1 0 -1.391117 0.306938 -2.035975 44 1 0 -2.248329 2.004175 -0.731458 45 1 0 4.273252 -4.853857 2.087494 46 1 0 -0.897013 -4.302430 -2.468663 47 1 0 -2.009058 -3.816331 -1.451917 48 1 0 -0.021938 5.169736 1.818427 49 1 0 -0.446525 6.169614 0.656083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516250 0.000000 3 O 2.364677 1.213702 0.000000 4 N 2.433633 1.332953 2.240713 0.000000 5 C 3.801285 2.431288 2.765480 1.452716 0.000000 6 C 4.369857 2.942965 2.809203 2.466416 1.527006 7 O 4.320719 3.127306 3.083684 2.821609 2.384762 8 C 4.839565 3.697279 4.243178 2.434094 1.527690 9 O 5.193222 4.247198 4.929789 2.967854 2.418081 10 H 2.564721 2.022012 3.122594 0.998112 2.122821 11 N 5.419846 3.928004 3.463928 3.587099 2.428351 12 C 6.389021 4.972227 4.328064 4.819506 3.790704 13 H 5.735567 4.219597 3.765401 3.805853 2.530229 14 C 9.740379 9.067326 9.770717 7.870901 7.387836 15 C 8.548293 8.031895 8.853850 6.856505 6.606980 16 O 8.827021 8.492332 9.419487 7.341434 7.280654 17 N 7.341338 6.756998 7.539966 5.608166 5.356400 18 C 6.225919 5.804064 6.696820 4.711829 4.753090 19 P 5.239546 4.718033 5.672012 3.477712 3.532454 20 O 4.065165 3.897651 5.021554 2.858610 3.519013 21 O 6.354956 5.863958 6.818849 4.590803 4.518641 22 C 5.502329 5.184302 6.008254 4.356591 4.609859 23 C 6.531882 6.375323 7.137982 5.716768 6.018984 24 C 7.441219 7.451238 8.314003 6.759222 7.145454 25 C 6.903812 6.689618 7.265109 6.211332 6.441012 26 C 8.529672 8.610861 9.419581 8.015630 8.412554 27 C 8.071425 7.967188 8.513529 7.566249 7.829599 28 C 8.813838 8.840751 9.509614 8.370790 8.713663 29 H 7.451031 6.693062 7.339558 5.556381 5.085411 30 H 1.087301 2.087054 2.585071 3.132658 4.393564 31 H 4.161668 2.773587 2.878603 2.060609 1.086527 32 H 4.751849 3.815143 4.516362 2.566295 2.133091 33 H 5.782574 4.525685 4.865927 3.362583 2.153661 34 H 7.368829 5.910405 5.269716 5.655514 4.471224 35 H 6.551383 5.224496 4.726413 5.004620 4.066874 36 H 9.597110 8.823686 9.418843 7.676770 7.087482 37 H 5.351960 4.777463 5.444694 3.946883 3.960473 38 H 7.471215 7.527689 8.486404 6.742562 7.165067 39 H 6.490736 6.131659 6.569506 5.730017 5.863258 40 H 9.283859 9.444966 10.308403 8.826309 9.262296 41 H 8.540071 8.401279 8.823981 8.105999 8.322955 42 H 9.735500 9.807069 10.448730 9.383419 9.734580 43 H 4.647238 4.570313 5.499179 3.889007 4.478488 44 H 6.443415 6.267528 7.262163 5.255188 5.531648 45 H 6.427015 5.089500 4.245553 5.207300 4.375344 46 H 1.042903 2.116371 2.680065 3.111366 4.400741 47 H 1.052602 2.291067 3.328910 2.752554 4.204290 48 H 10.060619 9.304386 9.983496 8.050087 7.447257 49 H 10.686482 10.063948 10.781064 8.881676 8.431201 6 7 8 9 10 6 C 0.000000 7 O 1.207979 0.000000 8 C 2.472741 3.092838 0.000000 9 O 3.719775 4.432131 1.417909 0.000000 10 H 3.252045 3.465498 2.515013 2.760092 0.000000 11 N 1.340469 2.244972 3.262290 4.381335 4.430028 12 C 2.429497 2.773948 4.527941 5.735501 5.668659 13 H 2.013615 3.110627 3.298092 4.164152 4.629549 14 C 8.597685 9.353834 6.265119 5.032335 7.439522 15 C 7.924308 8.594176 5.528550 4.215880 6.302951 16 O 8.615889 9.171363 6.190754 4.921755 6.657773 17 N 6.726884 7.455037 4.414057 3.030087 5.126651 18 C 6.204603 6.838819 3.976893 2.619423 4.113327 19 P 4.846342 5.283939 2.566039 1.608226 2.800541 20 O 4.762614 4.958390 3.039194 2.608850 1.913394 21 O 5.581202 5.838848 3.234175 2.608599 3.890892 22 C 6.135665 6.858192 4.343823 3.091824 3.890563 23 C 7.537660 8.300668 5.837672 4.560337 5.280646 24 C 8.672271 9.349732 6.801001 5.481781 6.178405 25 C 7.901861 8.770805 6.495498 5.301778 5.967128 26 C 9.937060 10.650159 8.135166 6.808148 7.474919 27 C 9.278741 10.152638 7.888754 6.671223 7.308743 28 C 10.208992 11.013626 8.614736 7.322499 7.971415 29 H 6.396304 7.240249 4.201725 2.860905 5.243776 30 H 4.624817 4.330655 5.473402 6.021943 3.348147 31 H 2.159987 3.235568 2.151169 2.567290 2.752820 32 H 2.797598 2.985319 1.083645 2.056578 2.393568 33 H 2.581432 3.267277 1.085360 2.055717 3.572805 34 H 3.273331 3.747738 5.017766 6.132390 6.478293 35 H 2.586178 2.482993 4.603596 5.936002 5.756049 36 H 8.280186 9.142972 6.092922 4.865303 7.368040 37 H 5.459166 6.308148 3.825410 2.635290 3.708222 38 H 8.676274 9.257424 6.660330 5.357508 6.045164 39 H 7.257454 8.189758 6.089143 5.017526 5.647623 40 H 10.789269 11.452254 8.899375 7.563485 8.215083 41 H 9.712214 10.635657 8.506278 7.350891 7.953430 42 H 11.221760 12.036305 9.655029 8.360584 8.993612 43 H 5.984305 6.576954 4.413670 3.379517 3.325718 44 H 6.984731 7.506391 4.794294 3.533337 4.514595 45 H 3.020843 3.231966 5.331311 6.510667 6.122504 46 H 5.055515 5.154884 5.513882 5.701670 3.276134 47 H 4.961636 4.875374 4.964894 5.143105 2.476546 48 H 8.529946 9.238364 6.196972 5.115671 7.643883 49 H 9.648665 10.400933 7.311598 6.071522 8.422282 11 12 13 14 15 11 N 0.000000 12 C 1.438553 0.000000 13 H 0.988319 2.105767 0.000000 14 C 8.920114 10.164974 8.412640 0.000000 15 C 8.444279 9.760938 8.033688 1.513359 0.000000 16 O 9.267348 10.588042 8.938593 2.373480 1.206110 17 N 7.248317 8.606689 6.825010 2.427214 1.355989 18 C 6.908221 8.303390 6.593088 3.657149 2.347908 19 P 5.744808 7.065255 5.658307 4.824621 3.641408 20 O 5.887340 7.161209 5.979957 6.241191 4.933790 21 O 6.481962 7.670628 6.488544 4.698389 3.611793 22 C 6.794173 8.231083 6.412896 4.765894 3.607913 23 C 8.112707 9.549658 7.646575 5.005834 3.973537 24 C 9.330225 10.768289 8.908564 4.995198 3.894282 25 C 8.309391 9.718678 7.738148 5.775902 5.002258 26 C 10.536499 11.973933 10.060344 5.755256 4.872472 27 C 9.649783 11.045020 9.045272 6.449211 5.802406 28 C 10.680583 12.100289 10.121992 6.440723 5.747876 29 H 6.748343 8.086663 6.225784 2.486729 2.004491 30 H 5.665852 6.429468 6.125462 10.703231 9.516267 31 H 2.530092 3.957954 2.228195 7.194798 6.515050 32 H 3.828057 4.935680 4.090934 6.661994 5.805085 33 H 2.994123 4.119127 2.969750 6.301653 5.805179 34 H 2.081718 1.097906 2.347553 10.189291 9.946575 35 H 2.076975 1.094136 2.918642 10.412410 9.966536 36 H 8.467915 9.708256 7.866288 1.090329 2.136762 37 H 5.973490 7.410177 5.506824 4.896576 3.966142 38 H 9.431459 10.857945 9.089108 4.764548 3.495001 39 H 7.559464 8.939853 6.944843 6.118078 5.429402 40 H 11.437806 12.876304 10.990032 6.084324 5.219097 41 H 9.976922 11.332338 9.320259 7.203657 6.683776 42 H 11.665575 13.077428 11.084524 7.187398 6.597471 43 H 6.791454 8.209148 6.533568 5.729371 4.457407 44 H 7.797450 9.187537 7.547655 4.046870 2.567245 45 H 2.150094 1.051315 2.741742 11.042029 10.594157 46 H 5.963931 6.954369 6.159635 10.022546 8.835260 47 H 6.108062 7.148264 6.402572 9.417954 8.130812 48 H 8.816173 9.978470 8.352017 1.055246 2.166529 49 H 9.960128 11.197469 9.435849 1.051126 2.242631 16 17 18 19 20 16 O 0.000000 17 N 2.257035 0.000000 18 C 2.770963 1.279943 0.000000 19 P 3.979764 2.664369 1.836216 0.000000 20 O 5.047181 3.985679 2.870159 1.533080 0.000000 21 O 3.740870 3.120725 2.700013 1.497077 2.439734 22 C 4.042195 2.470860 1.584878 2.722808 3.177772 23 C 4.281364 3.177678 2.660548 4.159830 4.548994 24 C 3.836218 3.542541 3.118864 4.742249 5.095054 25 C 5.460887 4.172711 3.840045 5.236700 5.604041 26 C 4.753054 4.715617 4.466483 6.129997 6.457857 27 C 6.146111 5.212121 5.004214 6.528089 6.874850 28 C 5.846021 5.439212 5.258332 6.905998 7.239693 29 H 3.108052 0.998093 1.959810 3.044511 4.428502 30 H 9.776401 8.323830 7.216623 6.094138 4.873202 31 H 7.299195 5.204948 4.706215 3.873286 4.049090 32 H 6.289525 4.813176 4.252069 2.534392 2.695174 33 H 6.574150 4.785530 4.616251 3.351093 4.049649 34 H 10.849124 8.843419 8.692806 7.563647 7.848945 35 H 10.721286 8.872560 8.538641 7.130175 7.161083 36 H 3.209741 2.500913 3.768777 4.972997 6.411678 37 H 4.641993 2.671351 2.078655 2.856580 3.448416 38 H 3.167669 3.329183 2.829090 4.356921 4.692126 39 H 6.042955 4.422833 4.092310 5.247585 5.608646 40 H 4.882794 5.295271 5.088394 6.736207 7.039465 41 H 7.105564 6.059514 5.904330 7.366995 7.705111 42 H 6.644680 6.395334 6.274722 7.942246 8.264362 43 H 4.702952 3.374308 2.240460 2.811369 2.693837 44 H 2.492705 2.009045 1.092112 2.358190 2.979624 45 H 11.411306 9.392993 9.018000 7.806457 7.764519 46 H 9.124701 7.608842 6.491492 5.768557 4.656761 47 H 8.278369 7.008043 5.813694 4.866541 3.523089 48 H 2.920246 2.982128 4.178119 4.995896 6.471962 49 H 2.719457 3.345819 4.517765 5.779222 7.147133 21 22 23 24 25 21 O 0.000000 22 C 4.000005 0.000000 23 C 5.291221 1.523710 0.000000 24 C 5.602005 2.544496 1.399025 0.000000 25 C 6.470939 2.529818 1.388911 2.395838 0.000000 26 C 6.956908 3.826871 2.426473 1.391348 2.774512 27 C 7.682241 3.823978 2.426139 2.775481 1.399834 28 C 7.891828 4.330204 2.806509 2.412315 2.411988 29 H 3.617009 2.752120 3.472168 4.099200 4.187102 30 H 7.088731 6.568067 7.615890 8.502640 7.983345 31 H 5.023011 4.332092 5.609796 6.851746 5.826941 32 H 2.868101 4.780219 6.303553 7.123917 7.111606 33 H 3.739412 5.106749 6.550089 7.523961 7.140679 34 H 8.109230 8.681961 9.960206 11.191222 10.076516 35 H 7.559481 8.613841 10.008848 11.156055 10.309289 36 H 5.103645 4.614261 4.817829 5.047500 5.361828 37 H 4.224371 1.053245 2.164987 3.406613 2.679003 38 H 5.004464 2.729997 2.121338 1.046501 3.345035 39 H 6.583764 2.694951 2.103373 3.341498 1.047333 40 H 7.404183 4.662778 3.372749 2.119863 3.821640 41 H 8.573563 4.662309 3.374905 3.822930 2.133943 42 H 8.895562 5.377564 3.853879 3.362772 3.360676 43 H 4.151377 1.089934 2.056255 2.904485 2.989006 44 H 2.965476 1.975545 2.663923 2.658085 4.019945 45 H 8.504478 8.800438 10.068632 11.323258 10.149883 46 H 7.001823 5.536425 6.365975 7.298400 6.568141 47 H 5.913869 5.165028 6.159458 6.910940 6.690290 48 H 4.621609 5.434873 5.876395 5.931560 6.674506 49 H 5.582630 5.562429 5.584493 5.368981 6.306399 26 27 28 29 30 26 C 0.000000 27 C 2.401227 0.000000 28 C 1.392879 1.384735 0.000000 29 H 5.189082 5.264441 5.693308 0.000000 30 H 9.588548 9.137534 9.878460 8.427453 0.000000 31 H 8.035815 7.187650 8.182656 4.790709 4.857454 32 H 8.498071 8.495582 9.109543 4.795920 5.278665 33 H 8.831891 8.514601 9.272964 4.415464 6.344770 34 H 12.369370 11.375824 12.454021 8.230957 7.473017 35 H 12.417607 11.668914 12.652440 8.432229 6.492418 36 H 5.766317 6.047176 6.230975 2.148070 10.575129 37 H 4.572975 4.066049 4.837419 2.565656 6.403903 38 H 2.113574 3.821947 3.356453 4.092043 8.498409 39 H 3.821835 2.130416 3.361150 4.238139 7.550922 40 H 1.047132 3.348478 2.118145 5.869979 10.322060 41 H 3.346514 1.047465 2.105430 5.989525 9.582720 42 H 2.124760 2.112261 1.047377 6.636646 10.788087 43 H 4.155973 4.222629 4.690955 3.741301 5.712572 44 H 4.005647 5.021626 5.017023 2.888187 7.424763 45 H 12.493063 11.445410 12.549340 8.879007 6.349765 46 H 8.267487 7.635992 8.420491 7.698633 1.701827 47 H 8.007704 7.824869 8.420496 7.255277 1.757473 48 H 6.765425 7.430505 7.471964 2.953553 10.970416 49 H 5.922857 6.788062 6.614103 3.470369 11.662832 31 32 33 34 35 31 H 0.000000 32 H 3.022199 0.000000 33 H 2.584336 1.762939 0.000000 34 H 4.491091 5.527203 4.410362 0.000000 35 H 4.490681 4.783407 4.177984 1.757581 0.000000 36 H 6.751202 6.654203 6.066301 9.671028 10.055318 37 H 3.505616 4.466900 4.495545 7.805065 7.875842 38 H 7.021771 6.841470 7.400058 11.308940 11.147493 39 H 5.133416 6.807048 6.688341 9.276274 9.597794 40 H 8.950145 9.183825 9.600044 13.281097 13.275305 41 H 7.585522 9.184559 9.088222 11.624803 12.030708 42 H 9.176616 10.156771 10.299995 13.414590 13.654374 43 H 4.334647 4.694695 5.329354 8.784038 8.544313 44 H 5.571537 4.887534 5.516354 9.641135 9.370290 45 H 4.475042 5.720405 5.046569 1.716231 1.713508 46 H 4.529936 5.563302 6.453510 7.895548 7.242404 47 H 4.633342 4.746286 5.989075 8.109833 7.239967 48 H 7.339812 6.538821 6.088621 9.945989 10.152473 49 H 8.222393 7.683492 7.343349 11.196190 11.447198 36 37 38 39 40 36 H 0.000000 37 H 4.542260 0.000000 38 H 5.032539 3.716607 0.000000 39 H 5.571155 2.443307 4.207894 0.000000 40 H 6.240173 5.484699 2.432668 4.868957 0.000000 41 H 6.691780 4.737321 4.869378 2.463971 4.209892 42 H 6.977674 5.866146 4.224560 4.228374 2.443743 43 H 5.658017 1.746573 2.991638 3.123367 4.939665 44 H 4.363480 2.824521 2.063315 4.490696 4.469811 45 H 10.556062 7.972655 11.462744 9.323534 13.418702 46 H 9.821405 5.388918 7.449202 6.129618 9.046356 47 H 9.378416 5.214950 6.841097 6.433307 8.682994 48 H 1.683367 5.483475 5.627296 6.932553 7.086129 49 H 1.751494 5.771605 5.130858 6.747351 6.107295 41 42 43 44 45 41 H 0.000000 42 H 2.419352 0.000000 43 H 5.041707 5.716497 0.000000 44 H 6.007976 5.997443 2.305904 0.000000 45 H 11.670758 13.506041 8.701832 9.874720 0.000000 46 H 8.018779 9.287917 4.655924 6.679611 6.913340 47 H 8.390208 9.340470 4.210026 5.869804 7.285006 48 H 8.173106 8.235647 6.354359 4.634599 10.908413 49 H 7.523047 7.244577 6.520000 4.745804 12.076512 46 47 48 49 46 H 0.000000 47 H 1.583259 0.000000 48 H 10.433927 9.766944 0.000000 49 H 10.937581 10.324934 1.590935 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933914 2.938455 -2.006020 2 6 0 3.251959 2.071554 -0.803380 3 8 0 4.064573 2.453233 0.013353 4 7 0 2.604238 0.911083 -0.700781 5 6 0 2.840706 0.005239 0.410036 6 6 0 4.328685 -0.281753 0.597924 7 8 0 5.054715 -0.443995 -0.353796 8 6 0 2.131338 -1.321647 0.145444 9 8 0 0.729065 -1.166484 0.286941 10 1 0 1.938295 0.654281 -1.398492 11 7 0 4.741029 -0.392714 1.868561 12 6 0 6.113121 -0.669694 2.200343 13 1 0 4.080681 -0.286635 2.596203 14 6 0 -3.652127 -3.376955 1.402007 15 6 0 -3.268872 -2.503121 0.227365 16 8 0 -3.851260 -2.582851 -0.825806 17 7 0 -2.261075 -1.625864 0.458598 18 6 0 -1.774703 -0.800583 -0.390289 19 15 0 -0.122559 -1.214461 -1.076447 20 8 0 0.433903 -0.264160 -2.143036 21 8 0 -0.213269 -2.573826 -1.697041 22 6 0 -1.692428 0.733990 -0.002791 23 6 0 -2.998504 1.460655 0.293548 24 6 0 -4.143859 1.226056 -0.474825 25 6 0 -3.077825 2.369994 1.340393 26 6 0 -5.335686 1.888674 -0.198539 27 6 0 -4.274859 3.038307 1.623240 28 6 0 -5.401468 2.797466 0.854971 29 1 0 -1.872914 -1.639818 1.378014 30 1 0 3.893969 3.151883 -2.469664 31 1 0 2.429297 0.466445 1.303665 32 1 0 2.366931 -1.639028 -0.863541 33 1 0 2.487989 -2.075326 0.840261 34 1 0 6.157349 -1.237266 3.139120 35 1 0 6.552637 -1.308045 1.428030 36 1 0 -3.336051 -2.893951 2.327005 37 1 0 -1.033394 0.719190 0.818659 38 1 0 -4.104432 0.543672 -1.267267 39 1 0 -2.222266 2.549334 1.917250 40 1 0 -6.185883 1.705420 -0.781693 41 1 0 -4.331095 3.722863 2.414066 42 1 0 -6.296359 3.298036 1.068509 43 1 0 -1.259666 1.341509 -0.797520 44 1 0 -2.393755 -0.609952 -1.269574 45 1 0 6.775133 0.138264 2.319543 46 1 0 2.552802 3.858466 -1.696213 47 1 0 2.212569 2.717780 -2.740142 48 1 0 -3.147848 -4.303591 1.426327 49 1 0 -4.633107 -3.739316 1.508021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2749991 0.1003083 0.0863887 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2631.0601180631 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.63475169 A.U. after 13 cycles Convg = 0.6945D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009117955 -0.026060121 0.008171797 2 6 0.001478539 0.004994181 -0.001148559 3 8 -0.005330942 0.003396128 -0.003090328 4 7 0.011604919 -0.005978222 0.003874133 5 6 -0.007544376 -0.001998785 -0.009902494 6 6 -0.026027304 -0.017317987 0.001035759 7 8 0.011927618 0.010012523 -0.002554619 8 6 -0.005668345 0.000534643 -0.003664589 9 8 0.020875426 -0.014079272 0.004697826 10 1 -0.008937774 0.010137490 0.003336841 11 7 0.009219856 -0.006630732 0.002912421 12 6 0.002165140 0.022999405 0.042125557 13 1 0.002963216 0.000229731 -0.005110695 14 6 0.035940192 -0.022709154 -0.001426780 15 6 -0.028379616 0.015001688 -0.000352957 16 8 0.011812318 -0.001696527 -0.001654152 17 7 0.089862233 0.143272924 0.040315869 18 6 -0.115361616 -0.176867480 -0.097629742 19 15 -0.105862031 -0.014821987 0.047344864 20 8 0.046764300 0.022747695 -0.023352383 21 8 0.035215533 0.011520335 -0.006138741 22 6 -0.003072467 0.016751319 -0.004203812 23 6 0.006865680 0.013681319 0.009152185 24 6 0.017661908 -0.000133152 -0.023674846 25 6 -0.020936162 0.019978409 -0.010931645 26 6 0.024160525 -0.019684767 0.004789939 27 6 -0.018695187 -0.004103258 0.024276875 28 6 0.000865284 -0.013855497 0.022549980 29 1 -0.002494045 -0.002211404 0.002958255 30 1 -0.004325383 0.002226390 -0.000122981 31 1 0.003648598 0.001335605 0.004054178 32 1 0.004377901 0.000744159 0.002707548 33 1 -0.001380299 0.004079920 -0.002794038 34 1 -0.007070249 -0.000587785 -0.003875389 35 1 0.002387394 0.004576419 -0.008050356 36 1 -0.001730331 0.006772872 -0.003450627 37 1 0.027426308 -0.012530319 -0.015117976 38 1 -0.016208473 0.002938625 0.015592851 39 1 0.019998917 -0.012919627 0.001472920 40 1 -0.019276155 0.013658974 -0.001743997 41 1 0.017902385 -0.002097778 -0.015750493 42 1 -0.002763525 0.013508609 -0.019387314 43 1 0.002447350 -0.000090549 0.019801899 44 1 0.000828583 0.014421098 0.032187195 45 1 0.001378694 -0.018543903 -0.025165056 46 1 0.022703838 -0.005568830 -0.033907500 47 1 -0.017765298 0.021083217 0.027618833 48 1 -0.001989035 -0.017561771 0.028342605 49 1 -0.020782001 0.017445230 -0.025118257 ------------------------------------------------------------------- Cartesian Forces: Max 0.176867480 RMS 0.029648261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.165292994 RMS 0.014687474 Search for a local minimum. Step number 3 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.712 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.06274372 RMS(Int)= 0.00210950 Iteration 2 RMS(Cart)= 0.00435214 RMS(Int)= 0.00021216 Iteration 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.00021207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86530 -0.00594 -0.01940 0.00000 -0.01940 2.84590 R2 2.05470 -0.00175 -0.00223 0.00000 -0.00223 2.05248 R3 1.97080 0.03726 0.11034 0.00000 0.11034 2.08114 R4 1.98913 0.02505 0.07261 0.00000 0.07261 2.06174 R5 2.29356 -0.00603 -0.02044 0.00000 -0.02044 2.27312 R6 2.51892 0.00192 0.00053 0.00000 0.00053 2.51945 R7 2.74523 -0.01061 -0.02106 0.00000 -0.02106 2.72417 R8 1.88616 0.01271 0.02840 0.00000 0.02840 1.91456 R9 2.88562 0.00300 0.00482 0.00000 0.00482 2.89045 R10 2.88692 0.00165 -0.00927 0.00000 -0.00927 2.87765 R11 2.05324 0.00018 -0.00029 0.00000 -0.00029 2.05295 R12 2.28275 -0.01449 -0.03494 0.00000 -0.03494 2.24781 R13 2.53312 0.01134 0.00773 0.00000 0.00773 2.54085 R14 2.67946 -0.00514 -0.01264 0.00000 -0.01264 2.66682 R15 2.04779 -0.00244 -0.00684 0.00000 -0.00684 2.04095 R16 2.05103 -0.00183 -0.00493 0.00000 -0.00493 2.04610 R17 3.03911 0.02146 0.02570 0.00000 0.02570 3.06480 R18 2.71847 -0.00317 -0.00992 0.00000 -0.00992 2.70855 R19 1.86765 0.00408 0.01176 0.00000 0.01176 1.87941 R20 2.07474 -0.00736 -0.01236 0.00000 -0.01236 2.06238 R21 2.06762 -0.00899 -0.01700 0.00000 -0.01700 2.05061 R22 1.98670 0.02674 0.07119 0.00000 0.07119 2.05789 R23 2.85983 -0.00472 -0.01974 0.00000 -0.01974 2.84009 R24 2.06042 -0.00145 0.00106 0.00000 0.00106 2.06148 R25 1.99413 0.02730 0.07585 0.00000 0.07585 2.06998 R26 1.98634 0.02457 0.07108 0.00000 0.07108 2.05742 R27 2.27922 -0.01189 -0.03493 0.00000 -0.03493 2.24429 R28 2.56245 -0.00121 0.01440 0.00000 0.01440 2.57685 R29 2.41874 0.16529 0.22768 0.00000 0.22768 2.64643 R30 1.88612 -0.00228 0.01371 0.00000 0.01371 1.89984 R31 3.46994 0.00565 0.03647 0.00000 0.03647 3.50641 R32 2.99499 -0.00275 0.03024 0.00000 0.03024 3.02523 R33 2.06379 -0.00789 -0.00875 0.00000 -0.00875 2.05504 R34 2.89710 -0.03590 -0.03647 0.00000 -0.03647 2.86063 R35 2.82907 -0.01609 -0.00699 0.00000 -0.00699 2.82208 R36 2.87940 -0.00018 0.00048 0.00000 0.00048 2.87987 R37 1.99034 0.02679 0.07336 0.00000 0.07336 2.06370 R38 2.05968 -0.00548 -0.01117 0.00000 -0.01117 2.04851 R39 2.64377 -0.00316 -0.00709 0.00000 -0.00709 2.63668 R40 2.62466 0.00064 -0.00025 0.00000 -0.00025 2.62441 R41 2.62927 -0.00794 -0.02388 0.00000 -0.02388 2.60539 R42 1.97760 0.02258 0.06587 0.00000 0.06587 2.04347 R43 2.64530 -0.01142 -0.02736 0.00000 -0.02736 2.61794 R44 1.97917 0.02376 0.06674 0.00000 0.06674 2.04592 R45 2.63216 -0.00479 -0.00864 0.00000 -0.00864 2.62353 R46 1.97879 0.02366 0.06662 0.00000 0.06662 2.04541 R47 2.61677 -0.00224 -0.00689 0.00000 -0.00689 2.60988 R48 1.97942 0.02382 0.06697 0.00000 0.06697 2.04639 R49 1.97926 0.02378 0.06691 0.00000 0.06691 2.04616 A1 1.83925 0.01126 0.01829 0.00000 0.01812 1.85737 A2 1.92346 -0.00855 -0.01815 0.00000 -0.01824 1.90522 A3 2.18593 -0.03229 -0.05751 0.00000 -0.05786 2.12807 A4 1.85061 0.00110 0.00180 0.00000 0.00199 1.85260 A5 1.92714 0.00509 0.00962 0.00000 0.00926 1.93640 A6 1.71297 0.02728 0.05365 0.00000 0.05339 1.76636 A7 2.08792 0.00027 -0.00795 0.00000 -0.00795 2.07997 A8 2.04528 -0.00497 -0.00459 0.00000 -0.00460 2.04069 A9 2.14997 0.00470 0.01254 0.00000 0.01254 2.16251 A10 2.12072 0.00160 0.00510 0.00000 0.00510 2.12582 A11 2.08794 0.00450 0.00963 0.00000 0.00963 2.09757 A12 2.07451 -0.00611 -0.01473 0.00000 -0.01473 2.05979 A13 1.94969 0.00172 0.00844 0.00000 0.00847 1.95816 A14 1.91089 -0.00290 -0.01852 0.00000 -0.01852 1.89237 A15 1.87819 0.00207 0.00563 0.00000 0.00557 1.88376 A16 1.88656 0.00111 0.00625 0.00000 0.00632 1.89288 A17 1.92575 -0.00095 -0.00352 0.00000 -0.00359 1.92216 A18 1.91273 -0.00116 0.00138 0.00000 0.00138 1.91411 A19 2.11060 0.00843 0.01416 0.00000 0.01414 2.12474 A20 2.01744 -0.00521 -0.00436 0.00000 -0.00437 2.01307 A21 2.15414 -0.00333 -0.01001 0.00000 -0.01002 2.14412 A22 1.92505 -0.00144 -0.01970 0.00000 -0.01965 1.90540 A23 1.89094 0.00104 -0.00009 0.00000 -0.00011 1.89082 A24 1.91736 0.00309 0.01584 0.00000 0.01582 1.93318 A25 1.91769 0.00227 0.00930 0.00000 0.00924 1.92693 A26 1.91461 -0.00347 -0.00203 0.00000 -0.00187 1.91274 A27 1.89784 -0.00141 -0.00302 0.00000 -0.00309 1.89475 A28 2.02177 0.00923 0.00171 0.00000 0.00171 2.02347 A29 2.12699 0.00219 0.00329 0.00000 0.00329 2.13028 A30 2.07541 -0.00041 -0.00015 0.00000 -0.00015 2.07526 A31 2.08076 -0.00177 -0.00312 0.00000 -0.00312 2.07764 A32 1.91258 0.00078 0.00188 0.00000 0.00178 1.91436 A33 1.90994 0.00067 0.00076 0.00000 0.00063 1.91057 A34 2.07007 -0.02145 -0.04168 0.00000 -0.04188 2.02819 A35 1.86060 0.00287 0.00367 0.00000 0.00365 1.86426 A36 1.84936 0.01001 0.02040 0.00000 0.02025 1.86962 A37 1.84986 0.00961 0.01999 0.00000 0.01978 1.86965 A38 1.90634 0.01303 0.02104 0.00000 0.02120 1.92755 A39 1.98658 -0.01598 -0.02992 0.00000 -0.03025 1.95633 A40 2.11027 -0.02970 -0.05132 0.00000 -0.05181 2.05846 A41 1.80381 0.00648 0.01122 0.00000 0.01160 1.81541 A42 1.91526 0.00365 0.00618 0.00000 0.00614 1.92140 A43 1.71221 0.02770 0.05281 0.00000 0.05195 1.76416 A44 2.11450 0.00513 0.01162 0.00000 0.01162 2.12612 A45 2.01464 -0.00921 -0.01336 0.00000 -0.01336 2.00128 A46 2.15381 0.00409 0.00174 0.00000 0.00174 2.15555 A47 2.19748 -0.00123 0.03043 0.00000 0.03042 2.22790 A48 2.02315 0.00172 -0.03348 0.00000 -0.03348 1.98966 A49 2.06255 -0.00049 0.00305 0.00000 0.00305 2.06561 A50 2.03131 0.00122 0.01185 0.00000 0.01215 2.04346 A51 2.07360 -0.02310 -0.03961 0.00000 -0.03960 2.03400 A52 2.01654 -0.00511 -0.00411 0.00000 -0.00358 2.01296 A53 1.83682 0.01754 0.02095 0.00000 0.02103 1.85785 A54 1.82193 -0.00455 -0.01557 0.00000 -0.01628 1.80565 A55 1.62809 0.01925 0.03149 0.00000 0.03165 1.65974 A56 1.72434 0.00449 0.00421 0.00000 0.00348 1.72783 A57 1.95962 -0.01175 -0.03110 0.00000 -0.03194 1.92768 A58 1.99391 -0.01171 -0.02153 0.00000 -0.02157 1.97234 A59 2.03403 -0.02394 -0.02659 0.00000 -0.02714 2.00689 A60 1.88079 0.00077 -0.01203 0.00000 -0.01203 1.86876 A61 1.87176 0.03735 0.07808 0.00000 0.07859 1.95035 A62 2.05423 -0.01013 -0.02242 0.00000 -0.02248 2.03175 A63 1.78193 0.02247 0.04528 0.00000 0.04540 1.82733 A64 1.96279 -0.01606 -0.02749 0.00000 -0.02708 1.93571 A65 1.97291 -0.01387 -0.02758 0.00000 -0.02707 1.94584 A66 1.78885 0.02061 0.03746 0.00000 0.03722 1.82607 A67 1.90506 -0.00527 -0.01007 0.00000 -0.00921 1.89585 A68 2.11176 0.00486 0.00234 0.00000 0.00235 2.11410 A69 2.10340 -0.00251 -0.00213 0.00000 -0.00213 2.10127 A70 2.06802 -0.00235 -0.00020 0.00000 -0.00021 2.06781 A71 2.10873 -0.00003 -0.00235 0.00000 -0.00235 2.10637 A72 2.08792 0.00173 0.00435 0.00000 0.00435 2.09227 A73 2.08654 -0.00170 -0.00200 0.00000 -0.00199 2.08454 A74 2.11029 0.00156 0.00027 0.00000 0.00027 2.11056 A75 2.07213 0.00118 0.00450 0.00000 0.00450 2.07663 A76 2.10076 -0.00274 -0.00477 0.00000 -0.00477 2.09599 A77 2.09598 0.00169 0.00236 0.00000 0.00237 2.09835 A78 2.09620 -0.00190 -0.00404 0.00000 -0.00404 2.09216 A79 2.09100 0.00021 0.00167 0.00000 0.00167 2.09267 A80 2.09507 0.00023 -0.00064 0.00000 -0.00064 2.09443 A81 2.10653 -0.00244 -0.00447 0.00000 -0.00447 2.10206 A82 2.08158 0.00221 0.00511 0.00000 0.00511 2.08670 A83 2.08828 -0.00110 0.00055 0.00000 0.00056 2.08884 A84 2.10178 -0.00011 -0.00124 0.00000 -0.00125 2.10053 A85 2.09313 0.00121 0.00069 0.00000 0.00068 2.09381 D1 0.93588 0.00463 0.00838 0.00000 0.00816 0.94405 D2 -2.20992 0.00369 0.00635 0.00000 0.00615 -2.20377 D3 -1.05350 0.00142 0.00488 0.00000 0.00505 -1.04845 D4 2.08388 0.00047 0.00285 0.00000 0.00304 2.08692 D5 -3.08540 -0.00502 -0.01065 0.00000 -0.01063 -3.09603 D6 0.05198 -0.00596 -0.01268 0.00000 -0.01264 0.03934 D7 3.13689 -0.00066 -0.00250 0.00000 -0.00247 3.13442 D8 -0.00800 -0.00227 -0.00381 0.00000 -0.00380 -0.01179 D9 -0.00907 -0.00165 -0.00464 0.00000 -0.00465 -0.01372 D10 3.12922 -0.00326 -0.00595 0.00000 -0.00597 3.12325 D11 -0.89781 -0.00326 -0.00751 0.00000 -0.00756 -0.90538 D12 -2.98694 -0.00383 -0.00854 0.00000 -0.00851 -2.99545 D13 1.21851 -0.00202 -0.00310 0.00000 -0.00305 1.21546 D14 2.24705 -0.00168 -0.00624 0.00000 -0.00631 2.24074 D15 0.15793 -0.00225 -0.00727 0.00000 -0.00726 0.15067 D16 -1.91981 -0.00044 -0.00183 0.00000 -0.00179 -1.92160 D17 -0.69724 -0.00109 0.00215 0.00000 0.00209 -0.69515 D18 2.49093 0.00150 0.00781 0.00000 0.00782 2.49875 D19 1.40616 -0.00289 -0.01152 0.00000 -0.01153 1.39463 D20 -1.68885 -0.00031 -0.00585 0.00000 -0.00580 -1.69465 D21 -2.78575 -0.00418 -0.00806 0.00000 -0.00809 -2.79384 D22 0.40242 -0.00160 -0.00240 0.00000 -0.00236 0.40006 D23 -1.26211 -0.00094 0.00103 0.00000 0.00093 -1.26118 D24 0.83750 0.00162 0.00047 0.00000 0.00045 0.83795 D25 2.90847 0.00231 0.00579 0.00000 0.00583 2.91430 D26 2.89360 -0.00198 -0.00200 0.00000 -0.00207 2.89153 D27 -1.28997 0.00058 -0.00257 0.00000 -0.00255 -1.29252 D28 0.78099 0.00127 0.00275 0.00000 0.00284 0.78383 D29 0.79415 -0.00081 -0.00229 0.00000 -0.00235 0.79180 D30 2.89377 0.00175 -0.00285 0.00000 -0.00283 2.89093 D31 -1.31846 0.00244 0.00246 0.00000 0.00255 -1.31590 D32 3.13496 -0.00232 -0.00478 0.00000 -0.00472 3.13024 D33 0.00041 -0.00373 -0.00698 0.00000 -0.00693 -0.00652 D34 0.04124 -0.00001 0.00041 0.00000 0.00036 0.04160 D35 -3.09331 -0.00142 -0.00180 0.00000 -0.00185 -3.09516 D36 1.89317 -0.00100 -0.01620 0.00000 -0.01632 1.87685 D37 -0.19028 -0.00281 -0.00972 0.00000 -0.00968 -0.19996 D38 -2.27576 -0.00033 -0.01049 0.00000 -0.01042 -2.28618 D39 -3.04315 0.00918 0.00421 0.00000 0.00397 -3.03918 D40 -0.88754 -0.02161 -0.03983 0.00000 -0.03930 -0.92684 D41 1.24872 0.01011 0.02399 0.00000 0.02370 1.27242 D42 -2.60759 -0.00288 -0.00409 0.00000 -0.00404 -2.61163 D43 -0.57324 0.00141 0.00183 0.00000 0.00175 -0.57149 D44 1.55038 -0.00102 -0.00186 0.00000 -0.00184 1.54855 D45 0.52694 -0.00147 -0.00187 0.00000 -0.00182 0.52512 D46 2.56128 0.00283 0.00405 0.00000 0.00398 2.56526 D47 -1.59828 0.00039 0.00036 0.00000 0.00039 -1.59789 D48 -2.72730 0.00486 0.00902 0.00000 0.00885 -2.71845 D49 0.39183 0.00569 0.00887 0.00000 0.00871 0.40053 D50 1.55021 -0.00222 -0.00144 0.00000 -0.00097 1.54924 D51 -1.61385 -0.00139 -0.00158 0.00000 -0.00111 -1.61496 D52 -0.48056 -0.00360 -0.00746 0.00000 -0.00776 -0.48832 D53 2.63857 -0.00277 -0.00760 0.00000 -0.00791 2.63066 D54 3.13560 -0.00391 -0.00768 0.00000 -0.00766 3.12794 D55 -0.00264 -0.00248 -0.00510 0.00000 -0.00513 -0.00777 D56 -0.02903 -0.00304 -0.00770 0.00000 -0.00767 -0.03670 D57 3.11592 -0.00162 -0.00511 0.00000 -0.00514 3.11078 D58 -1.84796 0.00286 0.00230 0.00000 0.00239 -1.84557 D59 2.21121 -0.00144 -0.00170 0.00000 -0.00149 2.20972 D60 0.29860 -0.00716 -0.01305 0.00000 -0.01330 0.28530 D61 1.29020 0.00141 -0.00035 0.00000 -0.00029 1.28991 D62 -0.93381 -0.00289 -0.00435 0.00000 -0.00418 -0.93798 D63 -2.84642 -0.00861 -0.01570 0.00000 -0.01599 -2.86241 D64 -1.08958 -0.00258 -0.00330 0.00000 -0.00313 -1.09271 D65 3.09215 0.01999 0.04533 0.00000 0.04500 3.13715 D66 0.98856 -0.01325 -0.02968 0.00000 -0.02959 0.95898 D67 1.24645 -0.01736 -0.02892 0.00000 -0.02850 1.21795 D68 -0.85501 0.00521 0.01972 0.00000 0.01964 -0.83537 D69 -2.95859 -0.02803 -0.05530 0.00000 -0.05496 -3.01355 D70 2.94881 0.00716 0.00659 0.00000 0.00657 2.95538 D71 0.84735 0.02972 0.05522 0.00000 0.05471 0.90206 D72 -1.25624 -0.00352 -0.01979 0.00000 -0.01988 -1.27611 D73 -1.07190 0.00578 0.00996 0.00000 0.01047 -1.06143 D74 1.09881 -0.00077 -0.00344 0.00000 -0.00334 1.09547 D75 3.13823 -0.00132 -0.00091 0.00000 -0.00112 3.13712 D76 2.89882 0.00674 0.00627 0.00000 0.00706 2.90589 D77 -1.21365 0.00020 -0.00713 0.00000 -0.00675 -1.22040 D78 0.82577 -0.00035 -0.00459 0.00000 -0.00453 0.82124 D79 1.05088 0.00332 0.01106 0.00000 0.01090 1.06178 D80 -3.06160 -0.00322 -0.00234 0.00000 -0.00291 -3.06451 D81 -1.02217 -0.00377 0.00020 0.00000 -0.00069 -1.02287 D82 -0.70406 0.00673 0.01241 0.00000 0.01287 -0.69119 D83 2.43315 0.00790 0.01462 0.00000 0.01508 2.44822 D84 -2.77605 -0.00465 -0.00917 0.00000 -0.00952 -2.78556 D85 0.36116 -0.00349 -0.00696 0.00000 -0.00731 0.35385 D86 1.45904 -0.00413 -0.00721 0.00000 -0.00732 1.45171 D87 -1.68695 -0.00297 -0.00500 0.00000 -0.00512 -1.69206 D88 3.13824 0.00132 0.00264 0.00000 0.00264 3.14088 D89 -0.00313 0.00156 0.00279 0.00000 0.00279 -0.00034 D90 0.00095 0.00018 0.00048 0.00000 0.00048 0.00143 D91 -3.14042 0.00042 0.00063 0.00000 0.00063 -3.13979 D92 -3.13721 -0.00149 -0.00294 0.00000 -0.00293 -3.14014 D93 0.00562 -0.00119 -0.00226 0.00000 -0.00225 0.00336 D94 0.00010 -0.00034 -0.00077 0.00000 -0.00078 -0.00067 D95 -3.14026 -0.00003 -0.00010 0.00000 -0.00010 -3.14035 D96 -0.00174 0.00000 -0.00009 0.00000 -0.00009 -0.00183 D97 3.14023 0.00017 0.00017 0.00000 0.00017 3.14040 D98 3.13962 -0.00024 -0.00024 0.00000 -0.00023 3.13939 D99 -0.00159 -0.00007 0.00003 0.00000 0.00002 -0.00156 D100 -0.00036 0.00031 0.00068 0.00000 0.00068 0.00032 D101 3.14072 0.00014 0.00035 0.00000 0.00035 3.14106 D102 3.13998 0.00001 0.00000 0.00000 0.00000 3.13999 D103 -0.00213 -0.00016 -0.00034 0.00000 -0.00033 -0.00246 D104 0.00147 -0.00003 -0.00001 0.00000 -0.00001 0.00146 D105 -3.13990 0.00008 0.00014 0.00000 0.00014 -3.13976 D106 -3.14051 -0.00020 -0.00027 0.00000 -0.00027 -3.14078 D107 0.00131 -0.00009 -0.00012 0.00000 -0.00012 0.00119 D108 -0.00043 -0.00012 -0.00027 0.00000 -0.00027 -0.00070 D109 3.14094 -0.00023 -0.00042 0.00000 -0.00043 3.14051 D110 -3.14151 0.00004 0.00006 0.00000 0.00006 -3.14145 D111 -0.00015 -0.00006 -0.00009 0.00000 -0.00009 -0.00023 Item Value Threshold Converged? Maximum Force 0.165293 0.000450 NO RMS Force 0.014687 0.000300 NO Maximum Displacement 0.257869 0.001800 NO RMS Displacement 0.063948 0.001200 NO Predicted change in Energy=-3.396598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120886 -4.258437 -1.386246 2 6 0 0.121016 -3.774630 -0.685106 3 8 0 1.151426 -4.376824 -0.835259 4 7 0 0.001519 -2.681688 0.069027 5 6 0 1.120341 -2.132556 0.793467 6 6 0 1.824169 -3.183837 1.653109 7 8 0 1.215236 -4.007939 2.257214 8 6 0 0.606680 -1.027962 1.707197 9 8 0 0.254410 0.093298 0.926032 10 1 0 -0.891629 -2.209216 0.143251 11 7 0 3.161837 -3.067724 1.723815 12 6 0 3.963534 -3.967290 2.499973 13 1 0 3.607513 -2.331860 1.224823 14 6 0 -0.214813 5.200954 0.734427 15 6 0 -1.187785 4.134130 0.317350 16 8 0 -2.357910 4.333808 0.280076 17 7 0 -0.615054 2.947784 -0.034776 18 6 0 -1.260402 1.775767 -0.448421 19 15 0 -1.334583 0.377536 0.769109 20 8 0 -2.047531 -0.863179 0.275290 21 8 0 -1.957405 0.914321 2.015758 22 6 0 -0.774003 1.143031 -1.836183 23 6 0 -0.935053 2.017978 -3.073518 24 6 0 -2.067629 2.813017 -3.252320 25 6 0 0.051373 2.041301 -4.050822 26 6 0 -2.203515 3.601786 -4.374918 27 6 0 -0.082843 2.833850 -5.179121 28 6 0 -1.209312 3.615740 -5.343819 29 1 0 0.388546 2.944721 0.024425 30 1 0 -1.242388 -5.301909 -1.110441 31 1 0 1.814938 -1.715160 0.069920 32 1 0 -0.255243 -1.401322 2.240251 33 1 0 1.362266 -0.744597 2.429098 34 1 0 4.850474 -3.447037 2.865686 35 1 0 3.405017 -4.287607 3.373461 36 1 0 0.772208 5.001500 0.314849 37 1 0 0.271631 0.876694 -1.667904 38 1 0 -2.848938 2.813517 -2.504727 39 1 0 0.933133 1.426671 -3.920955 40 1 0 -3.088177 4.212605 -4.500747 41 1 0 0.691478 2.846361 -5.936054 42 1 0 -1.313163 4.235738 -6.225429 43 1 0 -1.328651 0.240254 -2.065234 44 1 0 -2.296198 1.898663 -0.756060 45 1 0 4.306558 -4.866890 1.991102 46 1 0 -0.949475 -4.247145 -2.474060 47 1 0 -2.069029 -3.723322 -1.315459 48 1 0 -0.047038 5.205059 1.816878 49 1 0 -0.491649 6.239646 0.561687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505984 0.000000 3 O 2.341155 1.202883 0.000000 4 N 2.421518 1.333236 2.239086 0.000000 5 C 3.780690 2.425126 2.773167 1.441569 0.000000 6 C 4.366439 2.952459 2.840383 2.466479 1.529559 7 O 4.335322 3.147856 3.115050 2.831997 2.380886 8 C 4.794773 3.674665 4.239776 2.405126 1.522785 9 O 5.116217 4.192187 4.887615 2.915298 2.392036 10 H 2.567339 2.040134 3.135296 1.013141 2.115817 11 N 5.425126 3.943248 3.507756 3.588168 2.430595 12 C 6.406153 4.994676 4.381717 4.822845 3.789744 13 H 5.734731 4.229075 3.802391 3.802819 2.532156 14 C 9.736442 9.093347 9.801243 7.913634 7.454293 15 C 8.563989 8.078761 8.901504 6.923258 6.695184 16 O 8.839318 8.533664 9.456983 7.404637 7.360412 17 N 7.349283 6.793789 7.577012 5.664088 5.432074 18 C 6.108241 5.724617 6.619738 4.661449 4.741857 19 P 5.116978 4.634004 5.599837 3.410885 3.511097 20 O 3.891934 3.755197 4.879790 2.747386 3.451846 21 O 6.247466 5.796617 6.766783 4.534140 4.499997 22 C 5.431264 5.129272 5.931098 4.342780 4.607935 23 C 6.501908 6.354062 7.089195 5.730586 6.033668 24 C 7.374553 7.401206 8.240044 6.745703 7.140745 25 C 6.939803 6.719966 7.262389 6.267557 6.483125 26 C 8.478641 8.569111 9.351098 8.005802 8.404933 27 C 8.109499 7.994356 8.508018 7.613891 7.860321 28 C 8.813222 8.836908 9.475298 8.391819 8.725622 29 H 7.493588 6.762003 7.411212 5.639881 5.187069 30 H 1.086124 2.091019 2.581057 3.131135 4.387728 31 H 4.148221 2.771435 2.888607 2.054912 1.086372 32 H 4.697226 3.785747 4.504564 2.533669 2.126057 33 H 5.750649 4.518856 4.888103 3.342736 2.158760 34 H 7.375258 5.923108 5.314551 5.649728 4.464957 35 H 6.568064 5.245929 4.774930 5.008199 4.064524 36 H 9.603331 8.856886 9.456190 7.725657 7.158563 37 H 5.328040 4.756406 5.391363 3.968876 3.979226 38 H 7.365440 7.452203 8.395895 6.704223 7.148210 39 H 6.554708 6.179303 6.576452 5.802282 5.910069 40 H 9.237364 9.415623 10.256136 8.829515 9.273693 41 H 8.629228 8.469675 8.854607 8.191237 8.382123 42 H 9.777816 9.844696 10.454873 9.444541 9.784785 43 H 4.554384 4.486154 5.383403 3.855149 4.449715 44 H 6.299871 6.167188 7.160595 5.190365 5.506768 45 H 6.421358 5.086638 4.264193 5.196426 4.366108 46 H 1.101293 2.137657 2.667634 3.134060 4.408215 47 H 1.091025 2.279534 3.320992 2.699809 4.141278 48 H 10.048429 9.323250 10.014122 8.078251 7.500049 49 H 10.695800 10.110172 10.833310 8.948527 8.529127 6 7 8 9 10 6 C 0.000000 7 O 1.189490 0.000000 8 C 2.476489 3.090812 0.000000 9 O 3.705726 4.417621 1.411219 0.000000 10 H 3.256550 3.484698 2.467026 2.688443 0.000000 11 N 1.344558 2.226606 3.269515 4.368255 4.434614 12 C 2.430609 2.759299 4.531734 5.720426 5.676053 13 H 2.022278 3.098074 3.307238 4.148972 4.628944 14 C 8.677912 9.442861 6.357715 5.132741 7.464462 15 C 8.025508 8.708092 5.639059 4.333445 6.352642 16 O 8.711487 9.287690 6.290792 5.022290 6.706704 17 N 6.811427 7.548858 4.509286 3.134838 5.167479 18 C 6.207147 6.848393 3.999198 2.648486 4.045511 19 P 4.841751 5.286626 2.573701 1.621824 2.697998 20 O 4.719524 4.946027 3.020323 2.576286 1.779145 21 O 5.588087 5.861108 3.231441 2.598789 3.794554 22 C 6.135751 6.873533 4.378931 3.128802 3.894812 23 C 7.550707 8.327792 5.874515 4.595173 5.312124 24 C 8.670155 9.362564 6.819228 5.499760 6.175412 25 C 7.935975 8.816983 6.548552 5.348366 6.045362 26 C 9.929956 10.657436 8.143948 6.815493 7.476807 27 C 9.302076 10.187942 7.925302 6.700542 7.376605 28 C 10.217302 11.035153 8.635892 7.339013 8.008682 29 H 6.501757 7.349030 4.319898 2.993576 5.311877 30 H 4.639742 4.365246 5.442863 5.957843 3.355522 31 H 2.159534 3.225017 2.147743 2.537459 2.752267 32 H 2.801081 2.992833 1.080026 2.054460 2.335614 33 H 2.601039 3.271171 1.082749 2.046611 3.528490 34 H 3.270801 3.728245 5.020339 6.117192 6.474226 35 H 2.583989 2.473735 4.607864 5.925248 5.763257 36 H 8.360461 9.227082 6.190352 4.973139 7.402178 37 H 5.470595 6.336922 3.889895 2.709707 3.762486 38 H 8.665667 9.258826 6.666226 5.366607 6.005889 39 H 7.288409 8.233124 6.148812 5.072655 5.750409 40 H 10.803168 11.478969 8.924913 7.588906 8.223826 41 H 9.759184 10.695110 8.569530 7.406660 8.063686 42 H 11.267844 12.095711 9.711791 8.411925 9.070569 43 H 5.957411 6.572827 4.425507 3.387529 3.326905 44 H 6.972325 7.503194 4.802027 3.548855 4.433536 45 H 3.018139 3.219455 5.339201 6.492900 6.123638 46 H 5.085002 5.208468 5.501606 5.643528 3.317652 47 H 4.925487 4.861212 4.853950 4.998923 2.409693 48 H 8.596617 9.309488 6.268169 5.197555 7.647604 49 H 9.765053 10.526218 7.438861 6.202173 8.468669 11 12 13 14 15 11 N 0.000000 12 C 1.433304 0.000000 13 H 0.994543 2.104137 0.000000 14 C 8.986195 10.229000 8.461321 0.000000 15 C 8.530185 9.845454 8.101075 1.502911 0.000000 16 O 9.345302 10.667560 8.994996 2.356107 1.187625 17 N 7.317368 8.672178 6.876867 2.414258 1.363610 18 C 6.908995 8.304531 6.585510 3.771510 2.480636 19 P 5.744482 7.067068 5.654451 4.951813 3.786508 20 O 5.839157 7.121631 5.919304 6.351644 5.070901 21 O 6.492191 7.689091 6.490884 4.801422 3.720763 22 C 6.774576 8.207429 6.375131 4.836059 3.708854 23 C 8.103288 9.533278 7.617856 5.015030 4.004992 24 C 9.310873 10.744132 8.872531 5.002931 3.906662 25 C 8.314058 9.711905 7.720304 5.740459 4.999637 26 C 10.510181 11.941002 10.016651 5.711188 4.830370 27 C 9.644016 11.027110 9.017415 6.371079 5.755243 28 C 10.664290 12.074177 10.085772 6.359796 5.684895 29 H 6.835829 8.166075 6.296428 2.441052 1.996327 30 H 5.694013 6.474405 6.147860 10.713057 9.543606 31 H 2.525656 3.948888 2.219785 7.238376 6.579648 32 H 3.836670 4.944667 4.100961 6.771941 5.933668 33 H 3.022052 4.142146 3.001802 6.380334 5.896119 34 H 2.073462 1.091363 2.341154 10.246324 10.021412 35 H 2.066055 1.085138 2.912489 10.492877 10.067736 36 H 8.532754 9.767217 7.914870 1.090890 2.143341 37 H 5.951091 7.380077 5.458094 4.970618 4.084363 38 H 9.412703 10.836796 9.059261 4.809427 3.530944 39 H 7.551830 8.916640 6.910709 6.102096 5.458192 40 H 11.437265 12.870408 10.974718 6.053107 5.179933 41 H 9.987626 11.326904 9.305664 7.131675 6.655451 42 H 11.685746 13.086858 11.083891 7.111794 6.544769 43 H 6.742706 8.157927 6.465752 5.804074 4.567146 44 H 7.784916 9.175805 7.528281 4.178378 2.716266 45 H 2.149146 1.088988 2.739020 11.107814 10.677436 46 H 5.993002 6.996926 6.173831 10.005034 8.837112 47 H 6.085141 7.142048 6.372780 9.342529 8.073550 48 H 8.873809 10.034107 8.397108 1.095384 2.167205 49 H 10.066064 11.304299 9.524368 1.088742 2.231032 16 17 18 19 20 16 O 0.000000 17 N 2.248943 0.000000 18 C 2.877292 1.400428 0.000000 19 P 4.115634 2.787495 1.855514 0.000000 20 O 5.206250 4.083083 2.847344 1.513779 0.000000 21 O 3.855631 3.184582 2.701866 1.493379 2.489349 22 C 4.143474 2.554890 1.600882 2.772684 3.178848 23 C 4.316733 3.193883 2.656248 4.197196 4.555566 24 C 3.856798 3.532807 3.096669 4.758237 5.094984 25 C 5.460486 4.170667 3.842988 5.284006 5.617531 26 C 4.714728 4.667736 4.431838 6.132849 6.448618 27 C 6.101527 5.173057 4.988558 6.556048 6.875945 28 C 5.784730 5.383795 5.230013 6.918782 7.234481 29 H 3.088356 1.005349 2.075829 3.180278 4.527417 30 H 9.799234 8.343143 7.108593 5.983085 4.719198 31 H 7.351656 5.259169 4.681128 3.845481 3.960646 32 H 6.415233 4.921375 4.281728 2.548248 2.713479 33 H 6.651932 4.859438 4.637966 3.359723 4.034807 34 H 10.917314 8.898225 8.695044 7.568218 7.808262 35 H 10.821699 8.951420 8.552042 7.142130 7.145324 36 H 3.200729 2.502896 3.888373 5.101566 6.507455 37 H 4.760331 2.782576 2.154669 2.961101 3.490226 38 H 3.210533 3.333005 2.797994 4.352618 4.678552 39 H 6.077094 4.451185 4.122130 5.314124 5.633493 40 H 4.837793 5.259373 5.069545 6.749387 7.046776 41 H 7.081775 6.045030 5.922003 7.426926 7.735868 42 H 6.589591 6.361632 6.279177 7.988100 8.294432 43 H 4.828772 3.458713 2.230817 2.837672 2.685592 44 H 2.647134 2.108826 1.087482 2.358955 2.958596 45 H 11.488934 9.454924 9.003733 7.798702 7.703776 46 H 9.121498 7.604535 6.362025 5.661636 4.496207 47 H 8.218670 6.946786 5.625443 4.658526 3.272821 48 H 2.908775 2.974317 4.285310 5.104956 6.572822 49 H 2.682247 3.347739 4.640853 5.926036 7.276876 21 22 23 24 25 21 O 0.000000 22 C 4.036112 0.000000 23 C 5.306975 1.523964 0.000000 24 C 5.600879 2.543181 1.395272 0.000000 25 C 6.489119 2.528391 1.388778 2.392346 0.000000 26 C 6.937130 3.812369 2.410619 1.378712 2.761280 27 C 7.678858 3.809436 2.413602 2.766291 1.385354 28 C 7.875321 4.313618 2.789683 2.399050 2.395835 29 H 3.686654 2.838920 3.493997 4.097219 4.187779 30 H 6.994704 6.502564 7.584779 8.433309 8.015136 31 H 4.993098 4.301755 5.601782 6.827590 5.848220 32 H 2.882699 4.833235 6.355304 7.156378 7.177971 33 H 3.734042 5.130243 6.571778 7.529894 7.174192 34 H 8.129640 8.649337 9.930400 11.156990 10.049443 35 H 7.593351 8.607928 10.008004 11.147632 10.316103 36 H 5.200857 4.680330 4.826715 5.057552 5.323670 37 H 4.305739 1.092064 2.175860 3.425180 2.661413 38 H 4.983630 2.746422 2.149270 1.081360 3.376171 39 H 6.622860 2.709435 2.134927 3.372476 1.082652 40 H 7.390680 4.677348 3.389589 2.135166 3.843666 41 H 8.601201 4.675244 3.394987 3.849182 2.147546 42 H 8.908649 5.396389 3.872463 3.381232 3.377340 43 H 4.183801 1.084023 2.081311 2.928203 3.015095 44 H 2.960858 2.013634 2.690272 2.668259 4.048073 45 H 8.524098 8.750964 10.026279 11.274073 10.116055 46 H 6.914848 5.430624 6.293753 7.190400 6.559911 47 H 5.711146 5.062572 6.110580 6.817270 6.723778 48 H 4.701010 5.511207 5.904408 5.958307 6.667005 49 H 5.711554 5.639591 5.588721 5.363967 6.260688 26 27 28 29 30 26 C 0.000000 27 C 2.394518 0.000000 28 C 1.388310 1.381090 0.000000 29 H 5.148274 5.226030 5.641052 0.000000 30 H 9.531861 9.170021 9.871528 8.482616 0.000000 31 H 8.010896 7.200520 8.177600 4.873515 4.858525 32 H 8.519819 8.544793 9.143264 4.920613 5.236046 33 H 8.826124 8.531038 9.275979 4.510171 6.331006 34 H 12.323595 11.336052 12.409665 8.296754 7.508202 35 H 12.399013 11.663060 12.639062 8.521837 6.537014 36 H 5.727830 5.967707 6.153639 2.112317 10.594824 37 H 4.569507 4.035437 4.817460 2.674767 6.385778 38 H 2.129683 3.847607 3.375260 4.110368 8.389588 39 H 3.843926 2.143675 3.377371 4.262285 7.609577 40 H 1.082387 3.375380 2.144098 5.845709 10.267769 41 H 3.374728 1.082902 2.134405 5.968982 9.665438 42 H 2.149189 2.138630 1.082783 6.604787 10.822885 43 H 4.171321 4.239701 4.707151 3.824863 5.624469 44 H 4.000669 5.033586 5.017690 2.985170 7.285900 45 H 12.434860 11.400892 12.497236 8.957673 6.371782 46 H 8.172613 7.629476 8.374246 7.730179 1.748651 47 H 7.939495 7.865705 8.415975 7.231718 1.793685 48 H 6.749756 7.387010 7.426466 2.917491 10.972440 49 H 5.853106 6.687559 6.501917 3.452525 11.686194 31 32 33 34 35 31 H 0.000000 32 H 3.015706 0.000000 33 H 2.590873 1.755929 0.000000 34 H 4.475510 5.535745 4.434116 0.000000 35 H 4.478752 4.797115 4.197329 1.747495 0.000000 36 H 6.801529 6.764537 6.151085 9.721975 10.127897 37 H 3.481312 4.554189 4.539107 7.759761 7.867876 38 H 6.992100 6.856161 7.398449 11.283476 11.139615 39 H 5.155168 6.882604 6.724710 9.228060 9.590187 40 H 8.948179 9.218608 9.612650 13.264864 13.282256 41 H 7.625048 9.262346 9.128017 11.592011 12.038432 42 H 9.210299 10.225624 10.337431 13.403873 13.676524 43 H 4.273719 4.731192 5.330101 8.723054 8.514020 44 H 5.535647 4.902374 5.524165 9.631638 9.371591 45 H 4.453372 5.734307 5.084683 1.754060 1.749074 46 H 4.530426 5.550261 6.453909 7.924170 7.290866 47 H 4.586631 4.617854 5.887978 8.089365 7.229769 48 H 7.376195 6.623207 6.144865 9.997219 10.220095 49 H 8.297055 7.826740 7.463503 11.299492 11.572085 36 37 38 39 40 36 H 0.000000 37 H 4.603902 0.000000 38 H 5.084288 3.766897 0.000000 39 H 5.545028 2.411700 4.270024 0.000000 40 H 6.222129 5.517392 2.449239 4.926309 0.000000 41 H 6.612482 4.719424 4.930479 2.476801 4.267613 42 H 6.907271 5.879267 4.269068 4.271686 2.475023 43 H 5.722575 1.767436 3.020945 3.157047 4.980685 44 H 4.493280 2.910262 2.049468 4.546197 4.472610 45 H 10.615394 7.915663 11.419381 9.270455 13.388930 46 H 9.812219 5.328670 7.311762 6.150602 8.958174 47 H 9.319498 5.173302 6.689759 6.505690 8.611832 48 H 1.722989 5.565968 5.678591 6.939717 7.081376 49 H 1.786413 5.857894 5.167017 6.729696 6.039792 41 42 43 44 45 41 H 0.000000 42 H 2.456154 0.000000 43 H 5.084875 5.768133 0.000000 44 H 6.054475 6.028456 2.323877 0.000000 45 H 11.636273 13.488903 8.619302 9.844592 0.000000 46 H 8.062007 9.282476 4.521910 6.521974 6.924423 47 H 8.492999 9.382205 4.101251 5.654312 7.272496 48 H 8.137371 8.198863 6.431378 4.755101 10.973984 49 H 7.425281 7.124287 6.602574 4.882314 12.182823 46 47 48 49 46 H 0.000000 47 H 1.694151 0.000000 48 H 10.419727 9.675535 0.000000 49 H 10.926946 10.260240 1.686284 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918480 2.861052 -2.042018 2 6 0 3.242306 2.033872 -0.825919 3 8 0 4.027944 2.458578 -0.020111 4 7 0 2.620097 0.860357 -0.710878 5 6 0 2.857926 -0.019284 0.406168 6 6 0 4.347883 -0.289818 0.621554 7 8 0 5.091949 -0.456528 -0.291387 8 6 0 2.162048 -1.345536 0.131060 9 8 0 0.767200 -1.171816 0.256599 10 1 0 1.955959 0.564636 -1.416515 11 7 0 4.735440 -0.386815 1.905387 12 6 0 6.095694 -0.651491 2.271466 13 1 0 4.055447 -0.275266 2.622523 14 6 0 -3.732250 -3.354466 1.412462 15 6 0 -3.355032 -2.507931 0.229320 16 8 0 -3.934382 -2.583283 -0.804667 17 7 0 -2.325865 -1.642070 0.454116 18 6 0 -1.748417 -0.745578 -0.453659 19 15 0 -0.076841 -1.185734 -1.128216 20 8 0 0.499949 -0.187447 -2.109166 21 8 0 -0.191198 -2.548417 -1.728381 22 6 0 -1.661935 0.784556 0.008979 23 6 0 -2.985790 1.479299 0.304290 24 6 0 -4.110363 1.256713 -0.491056 25 6 0 -3.097408 2.350688 1.379894 26 6 0 -5.303785 1.889496 -0.215057 27 6 0 -4.295902 2.986823 1.659447 28 6 0 -5.401290 2.757838 0.863776 29 1 0 -1.957256 -1.678886 1.388728 30 1 0 3.867311 3.093658 -2.516654 31 1 0 2.429717 0.441547 1.291875 32 1 0 2.413687 -1.659802 -0.871123 33 1 0 2.497125 -2.106041 0.825106 34 1 0 6.122407 -1.202580 3.213092 35 1 0 6.554573 -1.288136 1.522042 36 1 0 -3.414565 -2.876082 2.339967 37 1 0 -1.012052 0.772394 0.886537 38 1 0 -4.049331 0.581332 -1.333361 39 1 0 -2.229573 2.530280 2.001784 40 1 0 -6.167664 1.708027 -0.841429 41 1 0 -4.374224 3.664422 2.500518 42 1 0 -6.338011 3.254568 1.083391 43 1 0 -1.197555 1.394728 -0.757276 44 1 0 -2.336249 -0.543616 -1.346006 45 1 0 6.739598 0.218585 2.390844 46 1 0 2.492368 3.824458 -1.720888 47 1 0 2.181992 2.538823 -2.779642 48 1 0 -3.206327 -4.315329 1.415901 49 1 0 -4.767147 -3.682112 1.496100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2756036 0.0994580 0.0863206 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2624.9407402792 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.68460831 A.U. after 13 cycles Convg = 0.5924D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013095573 -0.007899312 -0.029669903 2 6 -0.010071650 0.011103903 0.001013329 3 8 0.014201899 -0.004745929 -0.002544730 4 7 -0.000494911 -0.005472945 0.003661214 5 6 -0.001513417 -0.004146916 -0.006522263 6 6 -0.006401235 0.004836130 -0.013247435 7 8 -0.008304597 -0.012868734 0.012815862 8 6 -0.002444395 0.002057571 -0.005037154 9 8 0.010053903 -0.006139529 0.003320540 10 1 0.002469078 0.001918722 -0.001117075 11 7 0.010482900 0.004719146 -0.002334963 12 6 0.010016370 -0.001696336 0.019132403 13 1 -0.000260989 -0.004273743 -0.001928928 14 6 0.031218499 0.008407501 0.021740590 15 6 -0.000795852 -0.011704484 -0.008277164 16 8 -0.022719726 0.005878348 -0.000900403 17 7 0.030206087 0.034410879 0.004809758 18 6 -0.032848672 -0.072289809 -0.056144953 19 15 -0.067874851 0.010060892 0.039941388 20 8 0.026667308 0.019094155 -0.016689349 21 8 0.025897108 0.002071462 -0.009129564 22 6 0.018641463 0.019105409 0.011164171 23 6 0.006006679 0.006832002 0.011370051 24 6 -0.002601685 -0.004133990 0.004325836 25 6 0.003008012 -0.002894076 0.001577513 26 6 -0.002994027 0.004083696 -0.005507294 27 6 0.003333204 -0.000126626 -0.005086837 28 6 -0.002522820 0.004880858 -0.005211181 29 1 -0.011032395 -0.009892849 -0.000353439 30 1 -0.004091366 0.002156261 0.000076906 31 1 0.003952706 0.001853037 0.004166559 32 1 0.001810857 -0.000093779 0.004302465 33 1 0.000533739 0.003486441 -0.001449337 34 1 -0.003022289 -0.000334901 -0.003220384 35 1 -0.000257153 0.000895854 -0.003762072 36 1 -0.003208057 0.006561554 -0.002482266 37 1 -0.002478132 -0.002957926 -0.012589757 38 1 0.004262315 0.001726476 -0.004220002 39 1 -0.003175421 0.003259782 -0.001023568 40 1 0.003781054 -0.002515945 0.000872320 41 1 -0.002561952 -0.000898025 0.003878820 42 1 0.000009391 -0.002369207 0.004023777 43 1 0.000356366 -0.002272289 0.014759608 44 1 0.000283321 0.018381262 0.027173712 45 1 -0.005376506 0.004248016 -0.006702666 46 1 0.008240944 -0.003493897 0.009778872 47 1 0.009206269 0.002395245 0.018124212 48 1 -0.005803803 -0.010828441 -0.002954658 49 1 -0.008688000 -0.010374913 -0.013922563 ------------------------------------------------------------------- Cartesian Forces: Max 0.072289809 RMS 0.014262174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023926459 RMS 0.007325990 Search for a local minimum. Step number 4 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00230 0.00289 0.00319 0.00353 0.00458 Eigenvalues --- 0.00466 0.00743 0.01063 0.01121 0.01211 Eigenvalues --- 0.01281 0.01306 0.01328 0.01428 0.01498 Eigenvalues --- 0.01666 0.01912 0.01961 0.01977 0.01997 Eigenvalues --- 0.02018 0.02052 0.02145 0.02156 0.02447 Eigenvalues --- 0.02572 0.02585 0.03612 0.03691 0.04599 Eigenvalues --- 0.04642 0.04850 0.05140 0.05253 0.05308 Eigenvalues --- 0.05636 0.05873 0.05933 0.06002 0.06089 Eigenvalues --- 0.06407 0.06817 0.06973 0.07067 0.07461 Eigenvalues --- 0.07639 0.09028 0.09777 0.10484 0.11193 Eigenvalues --- 0.13180 0.13715 0.15849 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16255 0.16277 Eigenvalues --- 0.16677 0.17115 0.18517 0.20273 0.20803 Eigenvalues --- 0.21941 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22039 0.22365 0.23468 0.24715 0.24971 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25277 0.26011 0.27202 0.28864 Eigenvalues --- 0.29130 0.29411 0.30053 0.30113 0.32672 Eigenvalues --- 0.32711 0.33676 0.33692 0.34834 0.34843 Eigenvalues --- 0.34882 0.34892 0.35186 0.35567 0.38585 Eigenvalues --- 0.39296 0.41080 0.41860 0.42900 0.44782 Eigenvalues --- 0.46400 0.46939 0.47715 0.50042 0.50047 Eigenvalues --- 0.50051 0.50053 0.50056 0.50059 0.50064 Eigenvalues --- 0.50071 0.50104 0.50447 0.51858 0.52877 Eigenvalues --- 0.54350 0.56487 0.57066 0.58522 0.58801 Eigenvalues --- 0.58936 0.75509 0.87380 0.88391 0.90245 Eigenvalues --- 1.028841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.02695308D-02. Quartic linear search produced a step of 0.21965. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.14804557 RMS(Int)= 0.00337038 Iteration 2 RMS(Cart)= 0.01371836 RMS(Int)= 0.00059389 Iteration 3 RMS(Cart)= 0.00002510 RMS(Int)= 0.00059382 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84590 0.00277 -0.00426 0.00770 0.00344 2.84934 R2 2.05248 -0.00159 -0.00049 -0.00289 -0.00338 2.04909 R3 2.08114 -0.00841 0.02424 -0.01394 0.01029 2.09144 R4 2.06174 -0.00565 0.01595 -0.01114 0.00481 2.06655 R5 2.27312 0.01486 -0.00449 0.01327 0.00877 2.28189 R6 2.51945 0.00261 0.00012 0.00307 0.00319 2.52264 R7 2.72417 -0.00306 -0.00463 -0.00416 -0.00878 2.71539 R8 1.91456 -0.00136 0.00624 -0.00350 0.00274 1.91730 R9 2.89045 0.00206 0.00106 0.00408 0.00514 2.89559 R10 2.87765 0.01112 -0.00204 0.02596 0.02392 2.90157 R11 2.05295 0.00046 -0.00006 0.00089 0.00083 2.05377 R12 2.24781 0.01968 -0.00767 0.01875 0.01107 2.25888 R13 2.54085 0.01189 0.00170 0.01374 0.01544 2.55629 R14 2.66682 0.00318 -0.00278 0.00648 0.00371 2.67052 R15 2.04095 0.00071 -0.00150 0.00187 0.00037 2.04132 R16 2.04610 0.00032 -0.00108 0.00097 -0.00012 2.04598 R17 3.06480 0.01722 0.00564 0.02089 0.02653 3.09133 R18 2.70855 0.00176 -0.00218 0.00375 0.00157 2.71013 R19 1.87941 -0.00231 0.00258 -0.00379 -0.00121 1.87821 R20 2.06238 -0.00369 -0.00272 -0.00641 -0.00912 2.05325 R21 2.05061 -0.00316 -0.00374 -0.00497 -0.00870 2.04191 R22 2.05789 -0.00207 0.01564 -0.00614 0.00950 2.06739 R23 2.84009 0.00499 -0.00434 0.01253 0.00820 2.84829 R24 2.06148 -0.00315 0.00023 -0.00605 -0.00581 2.05567 R25 2.06998 -0.00385 0.01666 -0.00876 0.00790 2.07787 R26 2.05742 -0.00548 0.01561 -0.01083 0.00478 2.06221 R27 2.24429 0.02340 -0.00767 0.02162 0.01395 2.25824 R28 2.57685 -0.00805 0.00316 -0.01016 -0.00700 2.56985 R29 2.64643 0.01396 0.05001 0.00088 0.05089 2.69732 R30 1.89984 -0.01100 0.00301 -0.01555 -0.01254 1.88729 R31 3.50641 -0.00637 0.00801 -0.01699 -0.00898 3.49743 R32 3.02523 -0.01747 0.00664 -0.04215 -0.03551 2.98972 R33 2.05504 -0.00588 -0.00192 -0.01058 -0.01251 2.04254 R34 2.86063 -0.02277 -0.00801 -0.02454 -0.03255 2.82808 R35 2.82208 -0.01768 -0.00154 -0.01621 -0.01775 2.80433 R36 2.87987 -0.00025 0.00011 -0.00049 -0.00039 2.87949 R37 2.06370 -0.00359 0.01611 -0.00837 0.00775 2.07145 R38 2.04851 -0.00141 -0.00245 -0.00189 -0.00434 2.04417 R39 2.63668 0.00032 -0.00156 0.00098 -0.00057 2.63611 R40 2.62441 0.00140 -0.00006 0.00200 0.00195 2.62636 R41 2.60539 0.00535 -0.00525 0.01014 0.00489 2.61028 R42 2.04347 -0.00600 0.01447 -0.01139 0.00308 2.04656 R43 2.61794 0.00222 -0.00601 0.00559 -0.00043 2.61751 R44 2.04592 -0.00456 0.01466 -0.00944 0.00522 2.05114 R45 2.62353 -0.00145 -0.00190 -0.00155 -0.00345 2.62008 R46 2.04541 -0.00461 0.01463 -0.00950 0.00514 2.05055 R47 2.60988 0.00140 -0.00151 0.00248 0.00096 2.61085 R48 2.04639 -0.00455 0.01471 -0.00943 0.00528 2.05167 R49 2.04616 -0.00463 0.01470 -0.00954 0.00515 2.05132 A1 1.85737 0.00869 0.00398 0.02428 0.02774 1.88511 A2 1.90522 -0.00468 -0.00401 -0.00814 -0.01215 1.89307 A3 2.12807 -0.02283 -0.01271 -0.07672 -0.08992 2.03815 A4 1.85260 0.00077 0.00044 0.00784 0.00831 1.86091 A5 1.93640 0.00245 0.00203 -0.00222 -0.00103 1.93537 A6 1.76636 0.01790 0.01173 0.06489 0.07659 1.84295 A7 2.07997 0.00496 -0.00175 0.01297 0.01121 2.09118 A8 2.04069 -0.00530 -0.00101 -0.01284 -0.01386 2.02682 A9 2.16251 0.00035 0.00275 -0.00017 0.00258 2.16508 A10 2.12582 -0.00106 0.00112 -0.00358 -0.00253 2.12329 A11 2.09757 0.00208 0.00211 0.00574 0.00778 2.10535 A12 2.05979 -0.00103 -0.00324 -0.00225 -0.00556 2.05423 A13 1.95816 -0.00341 0.00186 -0.00961 -0.00769 1.95047 A14 1.89237 0.00950 -0.00407 0.03813 0.03410 1.92647 A15 1.88376 -0.00031 0.00122 0.00384 0.00514 1.88891 A16 1.89288 -0.00378 0.00139 -0.01241 -0.01110 1.88178 A17 1.92216 0.00168 -0.00079 -0.00235 -0.00334 1.91882 A18 1.91411 -0.00359 0.00030 -0.01730 -0.01721 1.89690 A19 2.12474 0.00534 0.00311 0.01195 0.01498 2.13973 A20 2.01307 -0.00593 -0.00096 -0.01467 -0.01570 1.99737 A21 2.14412 0.00049 -0.00220 0.00179 -0.00047 2.14365 A22 1.90540 0.01441 -0.00432 0.04505 0.04022 1.94562 A23 1.89082 0.00251 -0.00002 0.02286 0.02210 1.91293 A24 1.93318 -0.00677 0.00348 -0.03131 -0.02743 1.90576 A25 1.92693 -0.00291 0.00203 0.00473 0.00544 1.93237 A26 1.91274 -0.00741 -0.00041 -0.03362 -0.03368 1.87906 A27 1.89475 0.00011 -0.00068 -0.00750 -0.00804 1.88672 A28 2.02347 0.02141 0.00038 0.05500 0.05537 2.07885 A29 2.13028 0.00166 0.00072 0.00429 0.00498 2.13526 A30 2.07526 -0.00042 -0.00003 -0.00079 -0.00086 2.07440 A31 2.07764 -0.00124 -0.00069 -0.00344 -0.00415 2.07349 A32 1.91436 0.00041 0.00039 0.00274 0.00294 1.91730 A33 1.91057 0.00077 0.00014 0.00385 0.00379 1.91436 A34 2.02819 -0.01343 -0.00920 -0.04581 -0.05529 1.97290 A35 1.86426 0.00288 0.00080 0.01568 0.01640 1.88065 A36 1.86962 0.00561 0.00445 0.01537 0.01956 1.88918 A37 1.86965 0.00510 0.00435 0.01322 0.01729 1.88694 A38 1.92755 0.01048 0.00466 0.03403 0.03871 1.96625 A39 1.95633 -0.01064 -0.00664 -0.02876 -0.03599 1.92034 A40 2.05846 -0.02219 -0.01138 -0.07797 -0.09015 1.96831 A41 1.81541 0.00521 0.00255 0.02767 0.03048 1.84589 A42 1.92140 0.00189 0.00135 -0.00323 -0.00209 1.91932 A43 1.76416 0.01844 0.01141 0.06098 0.07101 1.83517 A44 2.12612 0.00135 0.00255 0.00242 0.00495 2.13107 A45 2.00128 -0.00668 -0.00293 -0.01538 -0.01835 1.98294 A46 2.15555 0.00536 0.00038 0.01324 0.01359 2.16914 A47 2.22790 -0.01163 0.00668 -0.03276 -0.02609 2.20182 A48 1.98966 0.01472 -0.00735 0.04864 0.04127 2.03094 A49 2.06561 -0.00309 0.00067 -0.01594 -0.01528 2.05033 A50 2.04346 -0.00290 0.00267 -0.02015 -0.01708 2.02638 A51 2.03400 -0.01750 -0.00870 -0.05613 -0.06401 1.96998 A52 2.01296 -0.00597 -0.00079 -0.04779 -0.04703 1.96593 A53 1.85785 0.01635 0.00462 0.04782 0.05090 1.90875 A54 1.80565 -0.00083 -0.00357 0.01209 0.00419 1.80984 A55 1.65974 0.01640 0.00695 0.09275 0.09829 1.75803 A56 1.72783 -0.00133 0.00077 -0.02701 -0.02805 1.69977 A57 1.92768 -0.00142 -0.00702 -0.01890 -0.02928 1.89840 A58 1.97234 -0.00880 -0.00474 -0.02876 -0.03316 1.93918 A59 2.00689 -0.02393 -0.00596 -0.06641 -0.07362 1.93327 A60 1.86876 0.00790 -0.00264 0.03352 0.03097 1.89973 A61 1.95035 0.02352 0.01726 0.09108 0.10943 2.05978 A62 2.03175 -0.00323 -0.00494 -0.00417 -0.00914 2.02261 A63 1.82733 0.01374 0.00997 0.04823 0.05850 1.88583 A64 1.93571 -0.01304 -0.00595 -0.05132 -0.05683 1.87888 A65 1.94584 -0.00986 -0.00595 -0.03712 -0.04283 1.90302 A66 1.82607 0.01430 0.00817 0.05423 0.06246 1.88852 A67 1.89585 -0.00303 -0.00202 -0.01471 -0.01549 1.88036 A68 2.11410 0.00644 0.00052 0.01600 0.01649 2.13060 A69 2.10127 -0.00275 -0.00047 -0.00653 -0.00702 2.09425 A70 2.06781 -0.00369 -0.00005 -0.00945 -0.00950 2.05831 A71 2.10637 0.00135 -0.00052 0.00385 0.00334 2.10971 A72 2.09227 0.00057 0.00095 0.00215 0.00310 2.09537 A73 2.08454 -0.00191 -0.00044 -0.00600 -0.00644 2.07810 A74 2.11056 0.00254 0.00006 0.00665 0.00671 2.11727 A75 2.07663 -0.00042 0.00099 -0.00077 0.00022 2.07685 A76 2.09599 -0.00212 -0.00105 -0.00589 -0.00694 2.08905 A77 2.09835 0.00134 0.00052 0.00353 0.00406 2.10241 A78 2.09216 -0.00094 -0.00089 -0.00243 -0.00332 2.08884 A79 2.09267 -0.00041 0.00037 -0.00110 -0.00074 2.09193 A80 2.09443 0.00068 -0.00014 0.00166 0.00152 2.09595 A81 2.10206 -0.00166 -0.00098 -0.00503 -0.00601 2.09605 A82 2.08670 0.00099 0.00112 0.00336 0.00449 2.09119 A83 2.08884 -0.00222 0.00012 -0.00624 -0.00612 2.08272 A84 2.10053 0.00054 -0.00027 0.00120 0.00093 2.10146 A85 2.09381 0.00168 0.00015 0.00504 0.00519 2.09900 D1 0.94405 0.00374 0.00179 0.02317 0.02464 0.96869 D2 -2.20377 0.00298 0.00135 0.01555 0.01657 -2.18720 D3 -1.04845 0.00062 0.00111 0.00550 0.00664 -1.04181 D4 2.08692 -0.00014 0.00067 -0.00212 -0.00144 2.08548 D5 -3.09603 -0.00363 -0.00233 -0.02199 -0.02402 -3.12005 D6 0.03934 -0.00439 -0.00278 -0.02962 -0.03210 0.00725 D7 3.13442 -0.00004 -0.00054 0.00209 0.00159 3.13601 D8 -0.01179 -0.00225 -0.00083 -0.02037 -0.02126 -0.03306 D9 -0.01372 -0.00083 -0.00102 -0.00588 -0.00684 -0.02056 D10 3.12325 -0.00303 -0.00131 -0.02834 -0.02969 3.09356 D11 -0.90538 -0.00260 -0.00166 -0.02280 -0.02440 -0.92978 D12 -2.99545 -0.00207 -0.00187 -0.02661 -0.02835 -3.02380 D13 1.21546 -0.00286 -0.00067 -0.02920 -0.02995 1.18551 D14 2.24074 -0.00045 -0.00139 -0.00083 -0.00223 2.23852 D15 0.15067 0.00008 -0.00159 -0.00464 -0.00617 0.14449 D16 -1.92160 -0.00071 -0.00039 -0.00723 -0.00777 -1.92938 D17 -0.69515 -0.00511 0.00046 -0.03567 -0.03523 -0.73038 D18 2.49875 -0.00312 0.00172 -0.01632 -0.01453 2.48422 D19 1.39463 0.00210 -0.00253 -0.00237 -0.00495 1.38968 D20 -1.69465 0.00409 -0.00127 0.01698 0.01575 -1.67891 D21 -2.79384 -0.00361 -0.00178 -0.03255 -0.03440 -2.82824 D22 0.40006 -0.00163 -0.00052 -0.01320 -0.01370 0.38636 D23 -1.26118 -0.00406 0.00020 -0.02192 -0.02206 -1.28324 D24 0.83795 0.00237 0.00010 0.02385 0.02437 0.86232 D25 2.91430 0.00007 0.00128 0.01036 0.01171 2.92601 D26 2.89153 -0.00336 -0.00045 -0.02574 -0.02651 2.86502 D27 -1.29252 0.00306 -0.00056 0.02003 0.01992 -1.27260 D28 0.78383 0.00076 0.00062 0.00654 0.00727 0.79109 D29 0.79180 -0.00096 -0.00052 -0.00501 -0.00605 0.78575 D30 2.89093 0.00547 -0.00062 0.04076 0.04038 2.93131 D31 -1.31590 0.00316 0.00056 0.02726 0.02772 -1.28818 D32 3.13024 -0.00194 -0.00104 -0.01762 -0.01859 3.11165 D33 -0.00652 -0.00335 -0.00152 -0.03142 -0.03288 -0.03940 D34 0.04160 -0.00009 0.00008 0.00163 0.00165 0.04325 D35 -3.09516 -0.00150 -0.00041 -0.01216 -0.01264 -3.10780 D36 1.87685 0.01052 -0.00358 0.09702 0.09370 1.97055 D37 -0.19996 0.00030 -0.00213 0.03832 0.03610 -0.16386 D38 -2.28618 0.00662 -0.00229 0.06580 0.06334 -2.22284 D39 -3.03918 0.01158 0.00087 0.04024 0.04080 -2.99838 D40 -0.92684 -0.01706 -0.00863 -0.05772 -0.06540 -0.99224 D41 1.27242 0.00636 0.00520 0.02636 0.03092 1.30334 D42 -2.61163 -0.00284 -0.00089 -0.01900 -0.01982 -2.63145 D43 -0.57149 0.00133 0.00039 0.00377 0.00408 -0.56740 D44 1.54855 -0.00091 -0.00040 -0.00847 -0.00886 1.53969 D45 0.52512 -0.00142 -0.00040 -0.00518 -0.00552 0.51960 D46 2.56526 0.00275 0.00087 0.01758 0.01838 2.58364 D47 -1.59789 0.00051 0.00008 0.00535 0.00544 -1.59245 D48 -2.71845 0.00397 0.00194 0.02147 0.02325 -2.69520 D49 0.40053 0.00526 0.00191 0.03497 0.03669 0.43722 D50 1.54924 -0.00260 -0.00021 -0.01669 -0.01622 1.53302 D51 -1.61496 -0.00131 -0.00024 -0.00318 -0.00278 -1.61774 D52 -0.48832 -0.00284 -0.00170 -0.01932 -0.02148 -0.50980 D53 2.63066 -0.00155 -0.00174 -0.00581 -0.00804 2.62262 D54 3.12794 -0.00344 -0.00168 -0.02998 -0.03177 3.09617 D55 -0.00777 -0.00205 -0.00113 -0.02033 -0.02140 -0.02916 D56 -0.03670 -0.00218 -0.00168 -0.01639 -0.01813 -0.05483 D57 3.11078 -0.00080 -0.00113 -0.00673 -0.00775 3.10303 D58 -1.84557 0.00293 0.00052 0.00475 0.00576 -1.83981 D59 2.20972 -0.00092 -0.00033 0.01056 0.01007 2.21979 D60 0.28530 -0.00618 -0.00292 -0.03876 -0.04218 0.24311 D61 1.28991 0.00154 -0.00006 -0.00509 -0.00455 1.28536 D62 -0.93798 -0.00231 -0.00092 0.00072 -0.00024 -0.93823 D63 -2.86241 -0.00757 -0.00351 -0.04860 -0.05250 -2.91491 D64 -1.09271 -0.00147 -0.00069 -0.01822 -0.01755 -1.11026 D65 3.13715 0.01113 0.00989 0.04864 0.05760 -3.08843 D66 0.95898 -0.00904 -0.00650 -0.05008 -0.05620 0.90278 D67 1.21795 -0.01309 -0.00626 -0.06930 -0.07463 1.14332 D68 -0.83537 -0.00048 0.00431 -0.00244 0.00052 -0.83485 D69 -3.01355 -0.02066 -0.01207 -0.10116 -0.11328 -3.12683 D70 2.95538 0.00917 0.00144 0.04921 0.05163 3.00701 D71 0.90206 0.02178 0.01202 0.11608 0.12678 1.02884 D72 -1.27611 0.00160 -0.00437 0.01735 0.01298 -1.26314 D73 -1.06143 0.00437 0.00230 0.01961 0.02244 -1.03898 D74 1.09547 0.00015 -0.00073 0.00621 0.00611 1.10158 D75 3.13712 -0.00205 -0.00025 -0.00907 -0.00920 3.12791 D76 2.90589 0.00799 0.00155 0.05094 0.05412 2.96001 D77 -1.22040 0.00378 -0.00148 0.03755 0.03779 -1.18261 D78 0.82124 0.00157 -0.00099 0.02226 0.02248 0.84372 D79 1.06178 0.00057 0.00239 -0.00098 -0.00043 1.06135 D80 -3.06451 -0.00365 -0.00064 -0.01438 -0.01676 -3.08127 D81 -1.02287 -0.00586 -0.00015 -0.02966 -0.03207 -1.05494 D82 -0.69119 0.00467 0.00283 0.01267 0.01562 -0.67557 D83 2.44822 0.00573 0.00331 0.02326 0.02675 2.47497 D84 -2.78556 -0.00345 -0.00209 -0.01915 -0.02149 -2.80705 D85 0.35385 -0.00239 -0.00160 -0.00856 -0.01036 0.34349 D86 1.45171 -0.00323 -0.00161 -0.01461 -0.01617 1.43554 D87 -1.69206 -0.00217 -0.00112 -0.00402 -0.00504 -1.69710 D88 3.14088 0.00113 0.00058 0.01075 0.01138 -3.13093 D89 -0.00034 0.00143 0.00061 0.01372 0.01437 0.01403 D90 0.00143 0.00009 0.00011 0.00035 0.00047 0.00190 D91 -3.13979 0.00039 0.00014 0.00332 0.00346 -3.13633 D92 -3.14014 -0.00127 -0.00064 -0.01195 -0.01250 3.13055 D93 0.00336 -0.00105 -0.00050 -0.01000 -0.01040 -0.00704 D94 -0.00067 -0.00023 -0.00017 -0.00160 -0.00179 -0.00246 D95 -3.14035 0.00000 -0.00002 0.00035 0.00030 -3.14005 D96 -0.00183 0.00003 -0.00002 0.00052 0.00050 -0.00133 D97 3.14040 0.00020 0.00004 0.00206 0.00209 -3.14069 D98 3.13939 -0.00027 -0.00005 -0.00243 -0.00246 3.13693 D99 -0.00156 -0.00010 0.00001 -0.00089 -0.00087 -0.00243 D100 0.00032 0.00024 0.00015 0.00197 0.00214 0.00246 D101 3.14106 0.00009 0.00008 0.00070 0.00079 -3.14133 D102 3.13999 0.00002 0.00000 0.00000 0.00004 3.14002 D103 -0.00246 -0.00013 -0.00007 -0.00126 -0.00131 -0.00377 D104 0.00146 -0.00003 0.00000 -0.00019 -0.00020 0.00126 D105 -3.13976 0.00007 0.00003 0.00063 0.00066 -3.13910 D106 -3.14078 -0.00020 -0.00006 -0.00173 -0.00179 3.14061 D107 0.00119 -0.00010 -0.00003 -0.00091 -0.00093 0.00026 D108 -0.00070 -0.00010 -0.00006 -0.00105 -0.00110 -0.00181 D109 3.14051 -0.00021 -0.00009 -0.00186 -0.00196 3.13855 D110 -3.14145 0.00004 0.00001 0.00021 0.00025 -3.14120 D111 -0.00023 -0.00006 -0.00002 -0.00061 -0.00061 -0.00085 Item Value Threshold Converged? Maximum Force 0.023926 0.000450 NO RMS Force 0.007326 0.000300 NO Maximum Displacement 0.507839 0.001800 NO RMS Displacement 0.145938 0.001200 NO Predicted change in Energy=-3.340035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025859 -4.478346 -1.412675 2 6 0 0.184016 -3.903498 -0.720414 3 8 0 1.266531 -4.413973 -0.880721 4 7 0 -0.028592 -2.823405 0.034713 5 6 0 1.038816 -2.183289 0.752789 6 6 0 1.805549 -3.175253 1.633704 7 8 0 1.258296 -4.017705 2.281510 8 6 0 0.483635 -1.078349 1.662993 9 8 0 0.079449 0.051900 0.917172 10 1 0 -0.953926 -2.412476 0.100183 11 7 0 3.140267 -2.961594 1.686134 12 6 0 4.015217 -3.766760 2.487956 13 1 0 3.529857 -2.225490 1.143718 14 6 0 -0.067467 5.135519 0.671437 15 6 0 -1.122707 4.137356 0.269022 16 8 0 -2.284046 4.417593 0.240690 17 7 0 -0.620841 2.917323 -0.061127 18 6 0 -1.380013 1.765944 -0.429008 19 15 0 -1.509788 0.433658 0.849070 20 8 0 -2.265121 -0.742590 0.314670 21 8 0 -1.969759 1.036335 2.124777 22 6 0 -0.911096 1.132815 -1.800969 23 6 0 -0.990470 2.047248 -3.017255 24 6 0 -2.046303 2.939229 -3.205754 25 6 0 0.003736 2.000948 -3.987297 26 6 0 -2.099852 3.748140 -4.324141 27 6 0 -0.047787 2.810475 -5.110057 28 6 0 -1.100026 3.688964 -5.282884 29 1 0 0.372831 2.822746 -0.027945 30 1 0 -1.100490 -5.525845 -1.142572 31 1 0 1.712799 -1.732392 0.029192 32 1 0 -0.339800 -1.467155 2.244079 33 1 0 1.258335 -0.759475 2.348827 34 1 0 4.872341 -3.178300 2.803566 35 1 0 3.495500 -4.094774 3.376692 36 1 0 0.907093 4.910442 0.243755 37 1 0 0.122220 0.787522 -1.680120 38 1 0 -2.837132 3.007107 -2.468967 39 1 0 0.832603 1.312055 -3.858711 40 1 0 -2.929764 4.435643 -4.450790 41 1 0 0.739600 2.757914 -5.855709 42 1 0 -1.141797 4.326712 -6.160303 43 1 0 -1.528596 0.264958 -1.989779 44 1 0 -2.409611 2.002165 -0.657908 45 1 0 4.383047 -4.652986 1.962438 46 1 0 -0.853489 -4.444665 -2.505391 47 1 0 -1.977399 -3.964778 -1.249218 48 1 0 0.073117 5.115942 1.761801 49 1 0 -0.348124 6.164044 0.438529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507805 0.000000 3 O 2.354182 1.207527 0.000000 4 N 2.414189 1.334924 2.246168 0.000000 5 C 3.770863 2.420771 2.774196 1.436921 0.000000 6 C 4.358365 2.949844 2.854347 2.458585 1.532281 7 O 4.367672 3.190402 3.186974 2.851408 2.397966 8 C 4.826829 3.708350 4.267293 2.441083 1.535444 9 O 5.212775 4.282265 4.958387 3.009615 2.437924 10 H 2.561588 2.047300 3.146203 1.014589 2.109370 11 N 5.409230 3.926586 3.494143 3.576026 2.427548 12 C 6.413558 4.999043 4.395696 4.822936 3.791721 13 H 5.689030 4.181549 3.743054 3.774912 2.521883 14 C 9.883747 9.149007 9.766348 7.984447 7.402394 15 C 8.778828 8.206208 8.952966 7.050119 6.697519 16 O 9.135337 8.732446 9.584399 7.586932 7.407786 17 N 7.529053 6.899714 7.614578 5.771992 5.425233 18 C 6.331208 5.888436 6.737924 4.806610 4.779521 19 P 5.429315 4.913570 5.848046 3.669547 3.654184 20 O 4.298297 4.130497 5.232645 3.067608 3.630917 21 O 6.619382 6.093916 7.015158 4.799384 4.615176 22 C 5.625750 5.266053 6.029574 4.449743 4.617400 23 C 6.720067 6.485852 7.169812 5.827776 6.019026 24 C 7.699147 7.614076 8.393463 6.912288 7.171346 25 C 7.047695 6.750371 7.238555 6.281082 6.406844 26 C 8.792335 8.760734 9.476801 8.153215 8.414767 27 C 8.231293 8.024970 8.473923 7.629524 7.777619 28 C 9.038195 8.950440 9.520358 8.475598 8.688345 29 H 7.561730 6.764431 7.341392 5.660750 5.110134 30 H 1.084334 2.111915 2.628234 3.136583 4.397921 31 H 4.137571 2.759128 2.866701 2.054942 1.086809 32 H 4.786419 3.872773 4.585675 2.611046 2.153457 33 H 5.761636 4.523194 4.877028 3.357248 2.150063 34 H 7.365838 5.909715 5.301200 5.640181 4.460005 35 H 6.597565 5.271508 4.816198 5.020402 4.071111 36 H 9.727765 8.895954 9.398848 7.793047 7.113190 37 H 5.396201 4.788583 5.385540 4.000274 3.947773 38 H 7.773575 7.742173 8.627572 6.939105 7.234839 39 H 6.554824 6.121403 6.468702 5.744775 5.790154 40 H 9.608027 9.651560 10.424489 9.012786 9.307906 41 H 8.672995 8.429373 8.744376 8.150970 8.256952 42 H 10.004122 9.954222 10.491597 9.525840 9.742999 43 H 4.804656 4.681917 5.561936 3.985795 4.484104 44 H 6.669442 6.450400 7.398005 5.425412 5.603547 45 H 6.377943 5.038977 4.225323 5.150346 4.329728 46 H 1.106740 2.134344 2.671138 3.124271 4.394358 47 H 1.093572 2.226007 3.295550 2.597895 4.034760 48 H 10.165402 9.355425 9.961246 8.125663 7.431651 49 H 10.823435 10.147991 10.781557 9.002189 8.467604 6 7 8 9 10 6 C 0.000000 7 O 1.195350 0.000000 8 C 2.478976 3.102011 0.000000 9 O 3.729257 4.451155 1.413180 0.000000 10 H 3.247802 3.496980 2.507758 2.794367 0.000000 11 N 1.352728 2.238673 3.256508 4.363606 4.424838 12 C 2.441774 2.776006 4.514442 5.704366 5.676965 13 H 2.028639 3.109115 3.296218 4.140428 4.607412 14 C 8.573394 9.387838 6.316570 5.091675 7.621311 15 C 7.994454 8.730653 5.632679 4.307694 6.554182 16 O 8.735936 9.373760 6.315725 5.010290 6.959799 17 N 6.773426 7.557361 4.489750 3.107752 5.342633 18 C 6.230411 6.910729 3.992450 2.623009 4.233296 19 P 4.962998 5.434041 2.631039 1.635864 2.995045 20 O 4.922200 5.197047 3.079994 2.547790 2.133953 21 O 5.677287 5.999019 3.271739 2.574233 4.126160 22 C 6.143011 6.921036 4.339764 3.088341 4.023096 23 C 7.531511 8.361669 5.817823 4.539368 5.441405 24 C 8.697356 9.456710 6.800457 5.463882 6.384611 25 C 7.850812 8.780435 6.452763 5.278100 6.091217 26 C 9.933853 10.734063 8.112655 6.773692 7.670787 27 C 9.205548 10.147175 7.828127 6.629738 7.432827 28 C 10.168531 11.053257 8.572074 7.284236 8.137956 29 H 6.386686 7.273885 4.253245 2.942262 5.402245 30 H 4.655970 4.422974 5.491891 6.061852 3.355441 31 H 2.159840 3.240704 2.146607 2.576828 2.752995 32 H 2.809392 3.010086 1.080220 2.060092 2.422204 33 H 2.578145 3.258925 1.082687 2.024287 3.561308 34 H 3.282347 3.746794 4.997144 6.079843 6.468397 35 H 2.596048 2.492077 4.594227 5.908769 5.776074 36 H 8.253342 9.164474 6.169212 4.974325 7.557059 37 H 5.433104 6.330513 3.845582 2.699796 3.816748 38 H 8.752598 9.417406 6.692648 5.357764 6.286404 39 H 7.158853 8.141859 6.027025 4.996428 5.721596 40 H 10.833743 11.589771 8.912561 7.555633 8.456478 41 H 9.614053 10.601527 8.444720 7.323266 8.066822 42 H 11.212176 12.110076 9.646796 8.357997 9.200307 43 H 6.006763 6.659720 4.381356 3.328899 3.444828 44 H 7.058662 7.637575 4.821516 3.532681 4.709859 45 H 2.989191 3.204600 5.298407 6.461385 6.080392 46 H 5.080748 5.249415 5.522265 5.727427 3.305888 47 H 4.821336 4.789422 4.782168 5.005754 2.297394 48 H 8.471225 9.224871 6.208666 5.134000 7.777716 49 H 9.658635 10.471159 7.392117 6.145748 8.604544 11 12 13 14 15 11 N 0.000000 12 C 1.434137 0.000000 13 H 0.993904 2.101919 0.000000 14 C 8.768262 9.960855 8.206598 0.000000 15 C 8.400968 9.684884 7.930779 1.507249 0.000000 16 O 9.271725 10.569510 8.873977 2.369427 1.195007 17 N 7.194479 8.524542 6.717773 2.400681 1.359908 18 C 6.874328 8.260024 6.520110 3.779919 2.485366 19 P 5.818198 7.131279 5.705778 4.921315 3.768775 20 O 6.001926 7.301467 6.038881 6.285629 5.012092 21 O 6.502939 7.682549 6.468985 4.747023 3.711827 22 C 6.733321 8.165125 6.298528 4.779765 3.654711 23 C 8.017067 9.442825 7.483538 4.898552 3.896878 24 C 9.254771 10.683194 8.757042 4.875663 3.789803 25 C 8.164097 9.554441 7.524867 5.615550 4.893809 26 C 10.421266 11.843667 9.862827 5.568771 4.712053 27 C 9.469355 10.839642 8.790346 6.231524 5.643630 28 C 10.525076 11.922227 9.885231 6.213907 5.570029 29 H 6.637422 7.938408 6.068303 2.455996 2.013212 30 H 5.706223 6.515027 6.128588 10.863814 9.765785 31 H 2.508797 3.935137 2.187924 7.123906 6.523156 32 H 3.828253 4.930906 4.093912 6.792840 5.993692 33 H 2.971559 4.082097 2.959950 6.270753 5.828714 34 H 2.072606 1.086534 2.337778 9.902892 9.792004 35 H 2.065980 1.080533 2.912315 10.257264 9.937476 36 H 8.308819 9.486343 7.655740 1.087814 2.172185 37 H 5.873342 7.298614 5.353905 4.946805 4.070674 38 H 9.413796 10.835638 8.998339 4.697161 3.422470 39 H 7.371207 8.729466 6.694304 5.995936 5.370638 40 H 11.367772 12.792903 10.834940 5.909297 5.062713 41 H 9.765007 11.086829 9.033926 6.993425 6.548540 42 H 11.533519 12.918648 10.867586 6.962832 6.432141 43 H 6.761749 8.187717 6.450510 5.739280 4.501377 44 H 7.806061 9.189960 7.509741 4.131672 2.659768 45 H 2.116992 1.094014 2.700181 10.829987 10.509573 46 H 5.976493 7.006952 6.120005 10.123735 9.023356 47 H 5.984411 7.065206 6.251491 9.494849 8.287347 48 H 8.640586 9.745247 8.138040 1.099564 2.148491 49 H 9.848993 11.039011 9.269321 1.091273 2.176275 16 17 18 19 20 16 O 0.000000 17 N 2.260123 0.000000 18 C 2.880453 1.427358 0.000000 19 P 4.103820 2.790569 1.850760 0.000000 20 O 5.160748 4.029869 2.762104 1.496553 0.000000 21 O 3.883486 3.183689 2.720652 1.483988 2.555054 22 C 4.104039 2.509137 1.582092 2.805345 3.134718 23 C 4.231558 3.103602 2.632470 4.221591 4.528758 24 C 3.757666 3.452694 3.087209 4.796596 5.098731 25 C 5.380519 4.079785 3.825103 5.304488 5.584051 26 C 4.617334 4.588138 4.429371 6.172202 6.458524 27 C 6.017822 5.082470 4.977760 6.580115 6.853358 28 C 5.695847 5.300169 5.228433 6.954551 7.233860 29 H 3.110417 0.998713 2.085699 3.165620 4.448348 30 H 10.108718 8.525648 7.331951 6.296812 5.134145 31 H 7.337698 5.203257 4.691886 3.968506 4.109143 32 H 6.513364 4.961512 4.322079 2.632111 2.820367 33 H 6.617759 4.781007 4.588572 3.366800 4.068516 34 H 10.746153 8.691268 8.601571 7.589326 7.941703 35 H 10.756303 8.827931 8.520681 7.207529 7.334703 36 H 3.228974 2.529834 3.946052 5.123408 6.482649 37 H 4.759941 2.776568 2.186161 3.030755 3.466963 38 H 3.104451 3.273789 2.797340 4.403845 4.704897 39 H 6.013565 4.371616 4.106648 5.331190 5.588790 40 H 4.735744 5.187057 5.069887 6.791225 7.068625 41 H 7.004502 5.954274 5.909809 7.444190 7.704248 42 H 6.502746 6.281538 6.281881 8.026369 8.299696 43 H 4.773895 3.402757 2.170494 2.843919 2.620707 44 H 2.580221 2.096035 1.080864 2.353907 2.915556 45 H 11.388150 9.297489 8.951790 7.863781 7.886981 46 H 9.387602 7.760633 6.569648 5.956608 4.863210 47 H 8.519272 7.114430 5.819862 4.895683 3.593191 48 H 2.890966 2.939144 4.258369 5.026176 6.471780 49 H 2.614770 3.296245 4.600075 5.861342 7.168808 21 22 23 24 25 21 O 0.000000 22 C 4.067132 0.000000 23 C 5.331176 1.523758 0.000000 24 C 5.660514 2.554457 1.394971 0.000000 25 C 6.494814 2.524005 1.389810 2.386177 0.000000 26 C 6.997096 3.823540 2.414894 1.381301 2.755218 27 C 7.693138 3.809188 2.418882 2.763515 1.385128 28 C 7.916205 4.323578 2.800055 2.402501 2.397130 29 H 3.648727 2.765493 3.375790 3.995528 4.060548 30 H 7.381965 6.693811 7.802453 8.764061 8.121847 31 H 5.061479 4.294616 5.556454 6.813205 5.743771 32 H 2.989726 4.842379 6.360506 7.213117 7.139734 33 H 3.700774 5.050545 6.459850 7.446772 7.024274 34 H 8.064629 8.557780 9.775524 11.018336 9.830755 35 H 7.600305 8.576360 9.936344 11.113837 10.177357 36 H 5.179114 4.664459 4.736329 4.950489 5.213733 37 H 4.349199 1.096163 2.147770 3.414658 2.609503 38 H 5.073338 2.769261 2.152233 1.082992 3.374642 39 H 6.612971 2.703131 2.138260 3.370779 1.085417 40 H 7.464247 4.690975 3.394159 2.137726 3.840311 41 H 8.601896 4.669760 3.399266 3.849206 2.146032 42 H 8.952913 5.409066 3.885564 3.387123 3.382807 43 H 4.209420 1.081726 2.126463 2.983009 3.058068 44 H 2.978193 2.075550 2.753636 2.738905 4.112064 45 H 8.529530 8.698660 9.927999 11.211088 9.942463 46 H 7.261259 5.622082 6.513502 7.512337 6.669094 47 H 6.032829 5.237068 6.343850 7.176217 6.856520 48 H 4.576930 5.433904 5.778190 5.822939 6.539122 49 H 5.636181 5.535843 5.413230 5.154031 6.086304 26 27 28 29 30 26 C 0.000000 27 C 2.389111 0.000000 28 C 1.386485 1.381601 0.000000 29 H 5.042599 5.099503 5.525760 0.000000 30 H 9.855349 9.292113 10.102222 8.550558 0.000000 31 H 7.970197 7.081609 8.094519 4.748480 4.865996 32 H 8.569632 8.512738 9.155254 4.906444 5.340508 33 H 8.724936 8.371706 9.142948 4.389245 6.361778 34 H 12.140480 11.076936 12.174529 8.017207 7.533770 35 H 12.333779 11.500534 12.517736 8.318336 6.602640 36 H 5.590916 5.829662 6.005354 2.172034 10.717667 37 H 4.549033 3.985688 4.784575 2.633368 6.453107 38 H 2.129409 3.846358 3.376476 4.036884 8.808321 39 H 3.840629 2.141545 3.378316 4.143471 7.607308 40 H 1.085106 3.373662 2.144259 5.750663 10.654660 41 H 3.374720 1.085696 2.139908 5.839653 9.706712 42 H 2.150374 2.144493 1.085510 6.493214 11.056773 43 H 4.231801 4.290524 4.769909 3.742525 5.868086 44 H 4.072547 5.104235 5.094183 2.968533 7.656346 45 H 12.334017 11.196238 12.334785 8.713785 6.361773 46 H 8.484299 7.750517 8.598324 7.775402 1.757053 47 H 8.304170 8.033277 8.695977 7.285985 1.793676 48 H 6.605404 7.249291 7.282864 2.924340 11.093258 49 H 5.620335 6.490257 6.279008 3.449876 11.820298 31 32 33 34 35 31 H 0.000000 32 H 3.031376 0.000000 33 H 2.556133 1.750948 0.000000 34 H 4.446404 5.514296 4.372476 0.000000 35 H 4.468180 4.785052 4.145556 1.750454 0.000000 36 H 6.694956 6.799248 6.058271 9.365018 9.879730 37 H 3.435354 4.549327 4.462777 7.641651 7.796614 38 H 7.028906 6.961931 7.360104 11.202448 11.167393 39 H 5.015894 6.807539 6.557898 8.992703 9.416788 40 H 8.925709 9.293665 9.527026 13.094680 13.240903 41 H 7.466058 9.199069 8.941785 11.282784 11.823348 42 H 9.119831 10.239421 10.199766 13.147091 13.541796 43 H 4.309558 4.726415 5.257371 8.706559 8.546801 44 H 5.604756 4.974116 5.488255 9.583624 9.397926 45 H 4.404264 5.703870 5.007251 1.766806 1.760527 46 H 4.512912 5.629113 6.450106 7.910363 7.323595 47 H 4.498382 4.595974 5.804298 7.997659 7.167188 48 H 7.251908 6.613641 6.022446 9.639101 9.957804 49 H 8.171209 7.841893 7.359692 10.960203 11.342381 36 37 38 39 40 36 H 0.000000 37 H 4.616902 0.000000 38 H 5.000076 3.782407 0.000000 39 H 5.457488 2.350752 4.274523 0.000000 40 H 6.081584 5.504544 2.444774 4.925725 0.000000 41 H 6.470308 4.658233 4.932051 2.467216 4.272330 42 H 6.749122 5.847704 4.271004 4.275949 2.476111 43 H 5.701033 1.759021 3.075918 3.188194 5.041276 44 H 4.502399 2.988385 2.114856 4.607965 4.536334 45 H 10.319656 7.811659 11.421268 9.059423 13.312021 46 H 9.908354 5.385988 7.711360 6.149326 9.324986 47 H 9.450862 5.213294 7.129804 6.523077 9.040140 48 H 1.744193 5.530321 5.551227 6.829095 6.933714 49 H 1.784664 5.798007 4.961344 6.588034 5.792899 41 42 43 44 45 41 H 0.000000 42 H 2.468514 0.000000 43 H 5.128836 5.834444 0.000000 44 H 6.124199 6.106326 2.359651 0.000000 45 H 11.371876 13.309313 8.646023 9.863948 0.000000 46 H 8.101834 9.506765 4.785622 6.884499 6.886669 47 H 8.590485 9.672941 4.317467 6.011726 7.158467 48 H 8.001934 8.053485 6.338129 4.659886 10.679313 49 H 7.238942 6.895671 6.487635 4.772121 11.904387 46 47 48 49 46 H 0.000000 47 H 1.752552 0.000000 48 H 10.510601 9.784187 0.000000 49 H 11.021197 10.396925 1.739831 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.193130 2.915276 -2.030277 2 6 0 3.405447 2.068755 -0.800725 3 8 0 4.129584 2.462613 0.081670 4 7 0 2.743273 0.910251 -0.763071 5 6 0 2.863893 0.008506 0.349156 6 6 0 4.327982 -0.327146 0.651915 7 8 0 5.128562 -0.549914 -0.207335 8 6 0 2.131811 -1.308038 0.051910 9 8 0 0.729412 -1.146159 0.116317 10 1 0 2.115479 0.649003 -1.516074 11 7 0 4.616105 -0.437447 1.968992 12 6 0 5.925556 -0.781933 2.441661 13 1 0 3.896961 -0.266042 2.633294 14 6 0 -3.706846 -3.169153 1.583379 15 6 0 -3.388391 -2.392619 0.331428 16 8 0 -4.024547 -2.517566 -0.672432 17 7 0 -2.332153 -1.547121 0.468704 18 6 0 -1.771082 -0.727209 -0.556135 19 15 0 -0.152067 -1.290058 -1.254207 20 8 0 0.360909 -0.309667 -2.261858 21 8 0 -0.274760 -2.711070 -1.663955 22 6 0 -1.660395 0.793806 -0.135093 23 6 0 -2.971123 1.480491 0.228634 24 6 0 -4.155120 1.232149 -0.465933 25 6 0 -3.009605 2.394403 1.274987 26 6 0 -5.326957 1.878078 -0.123053 27 6 0 -4.183132 3.044032 1.620526 28 6 0 -5.347940 2.787655 0.923164 29 1 0 -1.906408 -1.512219 1.371451 30 1 0 4.164880 3.132747 -2.459450 31 1 0 2.403567 0.474761 1.216256 32 1 0 2.429688 -1.677227 -0.918577 33 1 0 2.411676 -2.046071 0.792987 34 1 0 5.849444 -1.304619 3.391167 35 1 0 6.403641 -1.446957 1.736871 36 1 0 -3.372183 -2.663619 2.486581 37 1 0 -0.973127 0.861434 0.716178 38 1 0 -4.165378 0.522754 -1.284179 39 1 0 -2.097874 2.601764 1.826237 40 1 0 -6.237047 1.669569 -0.675966 41 1 0 -4.190672 3.754553 2.441403 42 1 0 -6.269846 3.293041 1.193362 43 1 0 -1.215241 1.331369 -0.961528 44 1 0 -2.410843 -0.649724 -1.423873 45 1 0 6.573227 0.088689 2.580960 46 1 0 2.760824 3.885005 -1.717850 47 1 0 2.511482 2.520260 -2.788708 48 1 0 -3.182841 -4.135741 1.570495 49 1 0 -4.765620 -3.419865 1.667160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2700178 0.0987075 0.0861354 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2613.2372942169 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.71284461 A.U. after 13 cycles Convg = 0.7252D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009301528 -0.000023432 -0.023286380 2 6 -0.004733102 0.000129296 -0.004417420 3 8 0.004781547 0.002552034 0.001509002 4 7 -0.012171449 0.004231356 0.005976563 5 6 -0.000861580 0.003093599 -0.001760262 6 6 0.000492146 0.002812682 -0.005348691 7 8 -0.002894441 -0.004532607 0.004115494 8 6 -0.003613897 0.008641496 -0.004901749 9 8 0.012989137 -0.012599190 0.002059903 10 1 0.008805963 -0.000468084 -0.001007634 11 7 -0.000493729 0.005810128 -0.000219795 12 6 0.007350547 -0.005890317 0.005209511 13 1 -0.000342394 -0.003545295 -0.001897649 14 6 0.013421651 0.011497342 0.017866498 15 6 0.005064000 -0.014326297 -0.006722302 16 8 -0.009598437 0.003955422 -0.000586633 17 7 0.006411463 0.017953095 0.001549713 18 6 -0.012499452 -0.038389654 -0.036764248 19 15 -0.029569017 0.009119997 0.020208628 20 8 0.015163914 0.003501189 -0.006813693 21 8 0.012374902 -0.003318284 -0.008040897 22 6 0.011310579 0.011206163 0.011800104 23 6 0.001462797 0.002620584 0.006860882 24 6 -0.004789366 -0.002541214 0.004883775 25 6 0.004782345 -0.004819805 0.001765586 26 6 -0.004938609 0.005262728 -0.003304305 27 6 0.005460491 -0.000384837 -0.006127675 28 6 -0.001247159 0.005269745 -0.006364772 29 1 -0.005968653 -0.005073310 0.002081263 30 1 -0.002414366 0.001298555 0.001090817 31 1 0.002709727 0.000792522 0.003437356 32 1 0.000695885 -0.002006204 0.001542411 33 1 0.000727679 0.000352333 0.000261982 34 1 -0.000871576 0.000067350 -0.001984965 35 1 -0.001134542 -0.000424365 -0.001108317 36 1 -0.002800293 0.002404351 -0.002252384 37 1 -0.007198074 -0.000255851 -0.003781267 38 1 0.005611688 0.000611280 -0.004431648 39 1 -0.004435692 0.004490699 -0.001057956 40 1 0.004919639 -0.004110521 0.001127935 41 1 -0.004376156 -0.000212848 0.004878570 42 1 0.000082553 -0.003772034 0.005493181 43 1 0.000463730 -0.002133004 0.004175569 44 1 0.000567702 0.013394729 0.015137478 45 1 -0.003242578 0.004900550 0.000799476 46 1 0.001582561 -0.001369864 0.014010312 47 1 0.008525968 -0.002759016 0.006681226 48 1 -0.004177025 -0.003935321 -0.007656718 49 1 -0.002085501 -0.009077876 -0.004685874 ------------------------------------------------------------------- Cartesian Forces: Max 0.038389654 RMS 0.008287028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016191326 RMS 0.004320691 Search for a local minimum. Step number 5 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.45D-01 RLast= 4.59D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00287 0.00319 0.00353 0.00458 Eigenvalues --- 0.00467 0.00744 0.01063 0.01121 0.01215 Eigenvalues --- 0.01277 0.01322 0.01392 0.01430 0.01515 Eigenvalues --- 0.01668 0.01912 0.01961 0.01977 0.01998 Eigenvalues --- 0.02018 0.02051 0.02145 0.02156 0.02446 Eigenvalues --- 0.02570 0.02588 0.03611 0.03712 0.04527 Eigenvalues --- 0.04630 0.04739 0.04855 0.05283 0.05343 Eigenvalues --- 0.05811 0.05978 0.06042 0.06155 0.06333 Eigenvalues --- 0.06519 0.07137 0.07221 0.07351 0.07489 Eigenvalues --- 0.07640 0.08563 0.09733 0.10806 0.11502 Eigenvalues --- 0.12977 0.13946 0.14573 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16174 0.16312 Eigenvalues --- 0.17106 0.17367 0.19040 0.19801 0.20276 Eigenvalues --- 0.21949 0.22000 0.22000 0.22002 0.22006 Eigenvalues --- 0.22154 0.23329 0.23471 0.24558 0.24943 Eigenvalues --- 0.24997 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25119 0.25939 0.27076 0.28224 0.29124 Eigenvalues --- 0.29393 0.30046 0.30109 0.32662 0.32687 Eigenvalues --- 0.33562 0.33688 0.34831 0.34839 0.34868 Eigenvalues --- 0.34891 0.35053 0.35225 0.35886 0.38619 Eigenvalues --- 0.39275 0.41885 0.42819 0.44060 0.44755 Eigenvalues --- 0.46385 0.46873 0.47344 0.50042 0.50047 Eigenvalues --- 0.50052 0.50053 0.50056 0.50059 0.50064 Eigenvalues --- 0.50071 0.50108 0.50567 0.51860 0.53160 Eigenvalues --- 0.54268 0.56447 0.56929 0.58264 0.58915 Eigenvalues --- 0.59045 0.75069 0.87505 0.88812 0.91020 Eigenvalues --- 1.014371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67608053D-02. Quartic linear search produced a step of 0.55138. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.32580832 RMS(Int)= 0.01292808 Iteration 2 RMS(Cart)= 0.03484042 RMS(Int)= 0.00158691 Iteration 3 RMS(Cart)= 0.00036658 RMS(Int)= 0.00158114 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00158114 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84934 0.00307 0.00190 0.01366 0.01556 2.86489 R2 2.04909 -0.00082 -0.00186 -0.00293 -0.00479 2.04430 R3 2.09144 -0.01363 0.00568 -0.03524 -0.02956 2.06187 R4 2.06655 -0.00772 0.00265 -0.02317 -0.02052 2.04603 R5 2.28189 0.00301 0.00484 0.00604 0.01088 2.29278 R6 2.52264 0.00239 0.00176 0.00538 0.00714 2.52978 R7 2.71539 0.00178 -0.00484 0.00695 0.00211 2.71749 R8 1.91730 -0.00829 0.00151 -0.02170 -0.02019 1.89710 R9 2.89559 -0.00030 0.00284 -0.00132 0.00152 2.89711 R10 2.90157 -0.00739 0.01319 -0.03108 -0.01789 2.88368 R11 2.05377 -0.00028 0.00046 -0.00098 -0.00052 2.05325 R12 2.25888 0.00675 0.00611 0.01288 0.01899 2.27787 R13 2.55629 0.00142 0.00851 0.00327 0.01179 2.56807 R14 2.67052 -0.01344 0.00204 -0.04118 -0.03914 2.63138 R15 2.04132 0.00102 0.00020 0.00395 0.00415 2.04547 R16 2.04598 0.00079 -0.00006 0.00304 0.00297 2.04895 R17 3.09133 0.00618 0.01463 0.01443 0.02906 3.12039 R18 2.71013 0.00367 0.00087 0.01252 0.01339 2.72351 R19 1.87821 -0.00172 -0.00067 -0.00492 -0.00559 1.87262 R20 2.05325 -0.00123 -0.00503 -0.00441 -0.00944 2.04381 R21 2.04191 -0.00024 -0.00480 -0.00045 -0.00525 2.03666 R22 2.06739 -0.00544 0.00524 -0.01709 -0.01185 2.05554 R23 2.84829 0.00451 0.00452 0.01973 0.02425 2.87254 R24 2.05567 -0.00212 -0.00320 -0.00780 -0.01100 2.04467 R25 2.07787 -0.00806 0.00436 -0.02409 -0.01974 2.05814 R26 2.06221 -0.00702 0.00264 -0.02129 -0.01865 2.04355 R27 2.25824 0.01027 0.00769 0.01826 0.02595 2.28419 R28 2.56985 -0.00942 -0.00386 -0.02266 -0.02652 2.54333 R29 2.69732 0.00278 0.02806 -0.01059 0.01747 2.71479 R30 1.88729 -0.00539 -0.00691 -0.01486 -0.02178 1.86552 R31 3.49743 -0.00356 -0.00495 -0.01756 -0.02252 3.47491 R32 2.98972 -0.01619 -0.01958 -0.07439 -0.09397 2.89575 R33 2.04254 -0.00082 -0.00690 -0.00292 -0.00982 2.03272 R34 2.82808 -0.00797 -0.01795 -0.01699 -0.03494 2.79313 R35 2.80433 -0.01210 -0.00978 -0.02150 -0.03129 2.77304 R36 2.87949 -0.00166 -0.00021 -0.00685 -0.00706 2.87242 R37 2.07145 -0.00712 0.00427 -0.02158 -0.01731 2.05413 R38 2.04417 0.00072 -0.00239 0.00300 0.00061 2.04477 R39 2.63611 -0.00031 -0.00031 -0.00069 -0.00099 2.63512 R40 2.62636 0.00112 0.00107 0.00302 0.00410 2.63046 R41 2.61028 0.00302 0.00270 0.01007 0.01278 2.62306 R42 2.04656 -0.00707 0.00170 -0.02126 -0.01956 2.02700 R43 2.61751 0.00166 -0.00024 0.00627 0.00603 2.62354 R44 2.05114 -0.00636 0.00288 -0.01939 -0.01651 2.03463 R45 2.62008 0.00003 -0.00190 0.00048 -0.00143 2.61865 R46 2.05055 -0.00650 0.00283 -0.01974 -0.01690 2.03365 R47 2.61085 0.00139 0.00053 0.00424 0.00476 2.61561 R48 2.05167 -0.00651 0.00291 -0.01979 -0.01688 2.03479 R49 2.05132 -0.00666 0.00284 -0.02017 -0.01732 2.03399 A1 1.88511 0.00301 0.01529 0.01480 0.02879 1.91390 A2 1.89307 -0.00164 -0.00670 -0.00251 -0.00932 1.88375 A3 2.03815 -0.00882 -0.04958 -0.06413 -0.11489 1.92326 A4 1.86091 0.00104 0.00458 0.01480 0.01915 1.88006 A5 1.93537 -0.00004 -0.00057 -0.01441 -0.01728 1.91809 A6 1.84295 0.00719 0.04223 0.05875 0.10097 1.94392 A7 2.09118 0.00548 0.00618 0.02681 0.03297 2.12415 A8 2.02682 -0.00039 -0.00764 -0.00183 -0.00950 2.01732 A9 2.16508 -0.00510 0.00142 -0.02504 -0.02364 2.14145 A10 2.12329 0.00261 -0.00139 0.01386 0.01191 2.13520 A11 2.10535 0.00076 0.00429 0.00711 0.01081 2.11616 A12 2.05423 -0.00341 -0.00306 -0.02208 -0.02566 2.02857 A13 1.95047 0.00464 -0.00424 0.03115 0.02677 1.97723 A14 1.92647 -0.00998 0.01880 -0.07283 -0.05396 1.87250 A15 1.88891 0.00267 0.00284 0.02107 0.02320 1.91211 A16 1.88178 0.00359 -0.00612 0.01684 0.01106 1.89284 A17 1.91882 -0.00224 -0.00184 0.00234 -0.00004 1.91878 A18 1.89690 0.00117 -0.00949 0.00035 -0.00916 1.88775 A19 2.13973 0.00047 0.00826 0.00184 0.00996 2.14969 A20 1.99737 -0.00062 -0.00865 -0.00319 -0.01198 1.98540 A21 2.14365 0.00011 -0.00026 0.00051 0.00013 2.14379 A22 1.94562 -0.01445 0.02218 -0.08206 -0.06072 1.88490 A23 1.91293 -0.00104 0.01219 -0.03619 -0.02543 1.88750 A24 1.90576 0.00676 -0.01512 0.06018 0.04601 1.95176 A25 1.93237 0.00477 0.00300 0.00030 0.00033 1.93271 A26 1.87906 0.00593 -0.01857 0.05734 0.03969 1.91875 A27 1.88672 -0.00140 -0.00443 0.00590 0.00169 1.88840 A28 2.07885 -0.01614 0.03053 -0.07802 -0.04749 2.03136 A29 2.13526 0.00024 0.00275 0.00119 0.00369 2.13895 A30 2.07440 -0.00027 -0.00047 -0.00175 -0.00246 2.07194 A31 2.07349 0.00001 -0.00229 0.00030 -0.00224 2.07125 A32 1.91730 -0.00085 0.00162 -0.00472 -0.00346 1.91384 A33 1.91436 -0.00044 0.00209 -0.00207 -0.00032 1.91404 A34 1.97290 -0.00333 -0.03049 -0.02521 -0.05628 1.91661 A35 1.88065 0.00207 0.00904 0.01984 0.02877 1.90942 A36 1.88918 0.00160 0.01079 0.00868 0.01887 1.90805 A37 1.88694 0.00126 0.00953 0.00588 0.01485 1.90178 A38 1.96625 0.00232 0.02134 0.01387 0.03467 2.00092 A39 1.92034 -0.00468 -0.01984 -0.02489 -0.04604 1.87430 A40 1.96831 -0.00903 -0.04971 -0.06842 -0.12031 1.84800 A41 1.84589 0.00390 0.01681 0.03904 0.05600 1.90190 A42 1.91932 0.00117 -0.00115 -0.00426 -0.00670 1.91261 A43 1.83517 0.00742 0.03916 0.05405 0.08988 1.92505 A44 2.13107 -0.00284 0.00273 -0.01403 -0.01141 2.11965 A45 1.98294 0.00252 -0.01012 0.01254 0.00231 1.98525 A46 2.16914 0.00033 0.00750 0.00164 0.00902 2.17816 A47 2.20182 -0.00534 -0.01438 -0.02924 -0.04376 2.15805 A48 2.03094 0.00719 0.02276 0.04585 0.06844 2.09937 A49 2.05033 -0.00187 -0.00842 -0.01693 -0.02547 2.02485 A50 2.02638 -0.00387 -0.00942 -0.04225 -0.05105 1.97532 A51 1.96998 -0.00426 -0.03530 -0.03264 -0.06432 1.90566 A52 1.96593 -0.00484 -0.02593 -0.07613 -0.09869 1.86725 A53 1.90875 0.00583 0.02807 0.03874 0.06022 1.96897 A54 1.80984 0.00103 0.00231 0.02777 0.01542 1.82526 A55 1.75803 0.00820 0.05420 0.10958 0.15871 1.91674 A56 1.69977 0.00477 -0.01547 -0.00066 -0.01878 1.68100 A57 1.89840 -0.00817 -0.01615 -0.07930 -0.10197 1.79643 A58 1.93918 -0.00443 -0.01828 -0.02721 -0.04490 1.89428 A59 1.93327 -0.00848 -0.04059 -0.04382 -0.08859 1.84468 A60 1.89973 0.00450 0.01708 0.04553 0.06184 1.96156 A61 2.05978 0.01046 0.06034 0.08737 0.14770 2.20748 A62 2.02261 -0.00140 -0.00504 -0.00366 -0.00872 2.01389 A63 1.88583 0.00385 0.03226 0.02711 0.05977 1.94560 A64 1.87888 -0.00335 -0.03134 -0.02663 -0.05729 1.82158 A65 1.90302 -0.00234 -0.02361 -0.01923 -0.04248 1.86053 A66 1.88852 0.00469 0.03444 0.03986 0.07451 1.96304 A67 1.88036 -0.00156 -0.00854 -0.01929 -0.02586 1.85450 A68 2.13060 0.00301 0.00909 0.01483 0.02383 2.15443 A69 2.09425 -0.00162 -0.00387 -0.00765 -0.01159 2.08265 A70 2.05831 -0.00139 -0.00524 -0.00729 -0.01255 2.04576 A71 2.10971 0.00066 0.00184 0.00328 0.00514 2.11485 A72 2.09537 0.00001 0.00171 0.00065 0.00233 2.09770 A73 2.07810 -0.00067 -0.00355 -0.00397 -0.00755 2.07055 A74 2.11727 0.00115 0.00370 0.00595 0.00967 2.12694 A75 2.07685 0.00001 0.00012 0.00111 0.00122 2.07807 A76 2.08905 -0.00116 -0.00383 -0.00707 -0.01090 2.07815 A77 2.10241 0.00054 0.00224 0.00293 0.00518 2.10759 A78 2.08884 -0.00062 -0.00183 -0.00390 -0.00573 2.08311 A79 2.09193 0.00007 -0.00041 0.00096 0.00054 2.09247 A80 2.09595 0.00004 0.00084 0.00030 0.00112 2.09707 A81 2.09605 -0.00079 -0.00331 -0.00551 -0.00882 2.08724 A82 2.09119 0.00075 0.00247 0.00521 0.00769 2.09887 A83 2.08272 -0.00100 -0.00338 -0.00518 -0.00858 2.07414 A84 2.10146 0.00025 0.00051 0.00089 0.00140 2.10287 A85 2.09900 0.00075 0.00286 0.00430 0.00716 2.10617 D1 0.96869 0.00215 0.01359 0.02844 0.04127 1.00996 D2 -2.18720 0.00188 0.00913 0.02322 0.03145 -2.15575 D3 -1.04181 0.00021 0.00366 0.00464 0.00828 -1.03353 D4 2.08548 -0.00006 -0.00079 -0.00058 -0.00154 2.08394 D5 -3.12005 -0.00206 -0.01324 -0.02741 -0.03965 3.12349 D6 0.00725 -0.00233 -0.01770 -0.03262 -0.04947 -0.04222 D7 3.13601 0.00031 0.00088 0.01106 0.01219 -3.13498 D8 -0.03306 -0.00172 -0.01172 -0.03800 -0.05020 -0.08325 D9 -0.02056 0.00013 -0.00377 0.00608 0.00279 -0.01777 D10 3.09356 -0.00191 -0.01637 -0.04298 -0.05961 3.03395 D11 -0.92978 -0.00222 -0.01346 -0.06406 -0.07762 -1.00740 D12 -3.02380 -0.00308 -0.01563 -0.05669 -0.07202 -3.09582 D13 1.18551 -0.00033 -0.01651 -0.02760 -0.04350 1.14201 D14 2.23852 -0.00030 -0.00123 -0.01681 -0.01868 2.21983 D15 0.14449 -0.00116 -0.00340 -0.00944 -0.01308 0.13141 D16 -1.92938 0.00159 -0.00429 0.01965 0.01543 -1.91394 D17 -0.73038 0.00295 -0.01942 0.00797 -0.01153 -0.74191 D18 2.48422 0.00355 -0.00801 0.02066 0.01268 2.49689 D19 1.38968 -0.00418 -0.00273 -0.05203 -0.05484 1.33484 D20 -1.67891 -0.00359 0.00868 -0.03934 -0.03063 -1.70954 D21 -2.82824 -0.00193 -0.01897 -0.04043 -0.05940 -2.88764 D22 0.38636 -0.00133 -0.00756 -0.02774 -0.03519 0.35117 D23 -1.28324 0.00535 -0.01216 0.10926 0.09597 -1.18728 D24 0.86232 0.00086 0.01344 0.02860 0.04275 0.90507 D25 2.92601 0.00255 0.00646 0.05012 0.05655 2.98256 D26 2.86502 0.00346 -0.01462 0.10489 0.08927 2.95430 D27 -1.27260 -0.00102 0.01099 0.02423 0.03606 -1.23654 D28 0.79109 0.00066 0.00401 0.04575 0.04985 0.84095 D29 0.78575 0.00345 -0.00334 0.09237 0.08821 0.87396 D30 2.93131 -0.00104 0.02226 0.01171 0.03500 2.96631 D31 -1.28818 0.00065 0.01528 0.03323 0.04880 -1.23939 D32 3.11165 -0.00102 -0.01025 -0.01903 -0.02920 3.08245 D33 -0.03940 -0.00237 -0.01813 -0.05160 -0.06965 -0.10905 D34 0.04325 -0.00044 0.00091 -0.00637 -0.00555 0.03770 D35 -3.10780 -0.00179 -0.00697 -0.03894 -0.04600 3.12939 D36 1.97055 -0.00865 0.05166 -0.20729 -0.15506 1.81549 D37 -0.16386 -0.00062 0.01991 -0.10405 -0.08428 -0.24814 D38 -2.22284 -0.00514 0.03492 -0.14559 -0.11109 -2.33393 D39 -2.99838 0.00569 0.02250 0.04653 0.06697 -2.93141 D40 -0.99224 -0.00401 -0.03606 -0.02576 -0.05886 -1.05110 D41 1.30334 -0.00023 0.01705 0.00447 0.02062 1.32395 D42 -2.63145 -0.00160 -0.01093 -0.02777 -0.03850 -2.66994 D43 -0.56740 0.00016 0.00225 -0.00763 -0.00556 -0.57296 D44 1.53969 -0.00078 -0.00488 -0.01845 -0.02334 1.51635 D45 0.51960 -0.00024 -0.00304 0.00480 0.00194 0.52154 D46 2.58364 0.00151 0.01013 0.02494 0.03488 2.61852 D47 -1.59245 0.00057 0.00300 0.01411 0.01710 -1.57535 D48 -2.69520 0.00207 0.01282 0.02364 0.03596 -2.65924 D49 0.43722 0.00282 0.02023 0.04157 0.06115 0.49837 D50 1.53302 -0.00119 -0.00895 -0.01757 -0.02493 1.50809 D51 -1.61774 -0.00043 -0.00153 0.00037 0.00026 -1.61749 D52 -0.50980 -0.00176 -0.01184 -0.02616 -0.03885 -0.54865 D53 2.62262 -0.00101 -0.00443 -0.00822 -0.01366 2.60896 D54 3.09617 -0.00271 -0.01752 -0.05442 -0.07256 3.02361 D55 -0.02916 -0.00116 -0.01180 -0.02974 -0.04115 -0.07031 D56 -0.05483 -0.00196 -0.01000 -0.03612 -0.04651 -0.10134 D57 3.10303 -0.00041 -0.00428 -0.01145 -0.01510 3.08793 D58 -1.83981 0.00095 0.00318 0.00005 0.00327 -1.83654 D59 2.21979 0.00009 0.00555 0.01338 0.01809 2.23788 D60 0.24311 -0.00443 -0.02326 -0.05509 -0.07861 0.16450 D61 1.28536 -0.00054 -0.00251 -0.02435 -0.02612 1.25924 D62 -0.93823 -0.00140 -0.00013 -0.01102 -0.01129 -0.94952 D63 -2.91491 -0.00592 -0.02895 -0.07950 -0.10799 -3.02290 D64 -1.11026 -0.00398 -0.00967 -0.04752 -0.05436 -1.16462 D65 -3.08843 0.00544 0.03176 0.05434 0.08492 -3.00351 D66 0.90278 -0.00539 -0.03099 -0.06385 -0.09438 0.80840 D67 1.14332 -0.00790 -0.04115 -0.09373 -0.13316 1.01016 D68 -0.83485 0.00153 0.00029 0.00813 0.00613 -0.82873 D69 -3.12683 -0.00931 -0.06246 -0.11005 -0.17318 2.98318 D70 3.00701 0.00384 0.02847 0.05516 0.08548 3.09249 D71 1.02884 0.01327 0.06990 0.15702 0.22476 1.25360 D72 -1.26314 0.00243 0.00716 0.03884 0.04546 -1.21768 D73 -1.03898 0.00144 0.01237 0.02539 0.03887 -1.00011 D74 1.10158 0.00042 0.00337 0.01888 0.02362 1.12520 D75 3.12791 -0.00117 -0.00507 -0.00358 -0.00805 3.11987 D76 2.96001 0.00523 0.02984 0.07682 0.11068 3.07069 D77 -1.18261 0.00422 0.02084 0.07031 0.09543 -1.08718 D78 0.84372 0.00263 0.01239 0.04784 0.06376 0.90748 D79 1.06135 -0.00134 -0.00024 -0.01405 -0.01918 1.04217 D80 -3.08127 -0.00236 -0.00924 -0.02056 -0.03443 -3.11570 D81 -1.05494 -0.00395 -0.01768 -0.04303 -0.06610 -1.12104 D82 -0.67557 0.00101 0.00861 0.00140 0.01007 -0.66550 D83 2.47497 0.00160 0.01475 0.01516 0.03011 2.50508 D84 -2.80705 -0.00123 -0.01185 -0.01660 -0.02888 -2.83593 D85 0.34349 -0.00064 -0.00571 -0.00284 -0.00883 0.33466 D86 1.43554 -0.00070 -0.00891 -0.00527 -0.01404 1.42151 D87 -1.69710 -0.00011 -0.00278 0.00849 0.00601 -1.69109 D88 -3.13093 0.00063 0.00628 0.01405 0.02049 -3.11043 D89 0.01403 0.00104 0.00792 0.02377 0.03185 0.04588 D90 0.00190 0.00005 0.00026 0.00056 0.00084 0.00274 D91 -3.13633 0.00046 0.00191 0.01028 0.01219 -3.12414 D92 3.13055 -0.00070 -0.00689 -0.01597 -0.02256 3.10798 D93 -0.00704 -0.00061 -0.00574 -0.01404 -0.01949 -0.02654 D94 -0.00246 -0.00016 -0.00099 -0.00289 -0.00394 -0.00641 D95 -3.14005 -0.00007 0.00017 -0.00096 -0.00087 -3.14092 D96 -0.00133 0.00007 0.00028 0.00182 0.00210 0.00077 D97 -3.14069 0.00019 0.00115 0.00450 0.00563 -3.13507 D98 3.13693 -0.00034 -0.00136 -0.00780 -0.00906 3.12787 D99 -0.00243 -0.00021 -0.00048 -0.00512 -0.00553 -0.00796 D100 0.00246 0.00015 0.00118 0.00285 0.00410 0.00657 D101 -3.14133 0.00006 0.00044 0.00111 0.00158 -3.13975 D102 3.14002 0.00005 0.00002 0.00092 0.00106 3.14109 D103 -0.00377 -0.00003 -0.00072 -0.00082 -0.00146 -0.00524 D104 0.00126 -0.00009 -0.00011 -0.00191 -0.00203 -0.00078 D105 -3.13910 0.00003 0.00036 0.00055 0.00091 -3.13819 D106 3.14061 -0.00021 -0.00099 -0.00460 -0.00558 3.13503 D107 0.00026 -0.00009 -0.00051 -0.00215 -0.00264 -0.00238 D108 -0.00181 -0.00002 -0.00061 -0.00039 -0.00099 -0.00280 D109 3.13855 -0.00013 -0.00108 -0.00284 -0.00395 3.13460 D110 -3.14120 0.00007 0.00014 0.00136 0.00157 -3.13963 D111 -0.00085 -0.00005 -0.00034 -0.00109 -0.00139 -0.00223 Item Value Threshold Converged? Maximum Force 0.016191 0.000450 NO RMS Force 0.004321 0.000300 NO Maximum Displacement 1.303239 0.001800 NO RMS Displacement 0.339557 0.001200 NO Predicted change in Energy=-2.492249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453858 -3.967145 -1.261590 2 6 0 -0.097326 -3.587287 -0.701326 3 8 0 0.915431 -4.165535 -1.036011 4 7 0 -0.093511 -2.560390 0.157507 5 6 0 1.113447 -2.073926 0.769513 6 6 0 1.865026 -3.147634 1.564889 7 8 0 1.314109 -3.939306 2.287891 8 6 0 0.716880 -0.953191 1.726226 9 8 0 0.258640 0.119557 0.965835 10 1 0 -0.929655 -2.039063 0.349606 11 7 0 3.217428 -3.049778 1.474214 12 6 0 4.108300 -3.917226 2.202911 13 1 0 3.605888 -2.383783 0.851701 14 6 0 -0.564823 5.083976 0.640267 15 6 0 -1.435700 3.942475 0.141065 16 8 0 -2.630203 4.071845 0.008854 17 7 0 -0.753641 2.809230 -0.107788 18 6 0 -1.379529 1.562717 -0.451734 19 15 0 -1.376479 0.346516 0.927467 20 8 0 -1.872380 -0.918624 0.345944 21 8 0 -1.794428 0.944328 2.200768 22 6 0 -0.737971 1.012927 -1.730123 23 6 0 -0.795456 1.935394 -2.936860 24 6 0 -1.894297 2.739424 -3.237806 25 6 0 0.280226 1.971085 -3.819606 26 6 0 -1.911023 3.537632 -4.373281 27 6 0 0.267317 2.764224 -4.958988 28 6 0 -0.831873 3.556219 -5.242383 29 1 0 0.229492 2.790497 -0.020380 30 1 0 -1.655866 -5.008834 -1.050972 31 1 0 1.764067 -1.654112 0.007276 32 1 0 -0.065657 -1.324993 2.375091 33 1 0 1.549299 -0.638464 2.345616 34 1 0 5.048432 -3.411160 2.375460 35 1 0 3.664597 -4.180699 3.149095 36 1 0 0.460335 5.053412 0.295562 37 1 0 0.309827 0.768107 -1.576003 38 1 0 -2.742684 2.760969 -2.581803 39 1 0 1.144094 1.361447 -3.616355 40 1 0 -2.771918 4.151374 -4.574037 41 1 0 1.119061 2.762440 -5.617737 42 1 0 -0.848193 4.179189 -6.119968 43 1 0 -1.246251 0.073473 -1.903054 44 1 0 -2.420205 1.771322 -0.626503 45 1 0 4.287888 -4.825284 1.631627 46 1 0 -1.414649 -3.849050 -2.345568 47 1 0 -2.225865 -3.346393 -0.824617 48 1 0 -0.573574 5.048087 1.728759 49 1 0 -1.037769 5.991610 0.291048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516036 0.000000 3 O 2.388258 1.213285 0.000000 4 N 2.417300 1.338704 2.240299 0.000000 5 C 3.781628 2.433023 2.770191 1.438035 0.000000 6 C 4.435715 3.029827 2.950005 2.482226 1.533083 7 O 4.501247 3.324377 3.355360 2.901953 2.413582 8 C 4.766872 3.673474 4.241289 2.387614 1.525979 9 O 4.959355 4.080054 4.775016 2.821263 2.362330 10 H 2.566756 2.047982 3.137859 1.003903 2.086098 11 N 5.490637 4.001185 3.584038 3.596600 2.423969 12 C 6.553080 5.121596 4.554853 4.866199 3.797569 13 H 5.707369 4.192149 3.738536 3.768109 2.512972 14 C 9.291406 8.786879 9.516014 7.674081 7.353153 15 C 8.033047 7.694035 8.523681 6.639954 6.564310 16 O 8.223331 8.098279 9.028715 7.102355 7.236298 17 N 6.909473 6.457435 7.231511 5.416546 5.301027 18 C 5.589344 5.313087 6.198476 4.361770 4.575101 19 P 4.837936 4.445674 5.428325 3.269396 3.476093 20 O 3.471715 3.371848 4.497124 2.428020 3.229442 21 O 6.018843 5.642504 6.628030 4.398987 4.428779 22 C 5.053032 4.757186 5.480146 4.092319 4.382304 23 C 6.170899 5.998751 6.615263 5.502719 5.784095 24 C 7.005532 7.049121 7.773090 6.546679 6.947911 25 C 6.694256 6.384490 6.768308 6.040809 6.173847 26 C 8.137155 8.218103 8.858047 7.811355 8.190564 27 C 7.870484 7.655217 7.989453 7.393256 7.545817 28 C 8.534318 8.496495 8.965050 8.192491 8.463197 29 H 7.073895 6.422354 7.063172 5.363578 5.006787 30 H 1.081797 2.138246 2.706095 3.145831 4.426844 31 H 4.161151 2.775620 2.848838 2.072318 1.086533 32 H 4.704626 3.818811 4.546078 2.538633 2.128160 33 H 5.754216 4.548714 4.927212 3.343718 2.175918 34 H 7.471079 5.998038 5.411922 5.664159 4.455487 35 H 6.760053 5.415712 5.007319 5.069356 4.075447 36 H 9.351967 8.715874 9.325727 7.635168 7.172874 37 H 5.062811 4.460975 4.999917 3.774471 3.771525 38 H 6.976499 7.129829 7.984218 6.545135 7.034008 39 H 6.378728 5.876095 6.103933 5.581623 5.571227 40 H 8.866788 9.057494 9.761411 8.637659 9.077662 41 H 8.419219 8.122176 8.308461 7.947094 8.011706 42 H 9.504389 9.499665 9.929321 9.241113 9.508650 43 H 4.096482 4.020615 4.836716 3.537225 4.161984 44 H 5.853816 5.840896 6.822055 4.979147 5.405690 45 H 6.486506 5.119122 4.350290 5.147760 4.288390 46 H 1.091097 2.123061 2.691538 3.109893 4.387034 47 H 1.082715 2.145672 3.253217 2.475743 3.912982 48 H 9.538945 8.983419 9.734059 7.783843 7.381684 49 H 10.087647 9.675976 10.428024 8.605008 8.361192 6 7 8 9 10 6 C 0.000000 7 O 1.205398 0.000000 8 C 2.481905 3.096616 0.000000 9 O 3.689700 4.397296 1.392468 0.000000 10 H 3.242852 3.521697 2.405261 2.539966 0.000000 11 N 1.358965 2.252987 3.272908 4.365496 4.414135 12 C 2.455936 2.795570 4.529290 5.713656 5.687111 13 H 2.030445 3.120023 3.340322 4.181364 4.576252 14 C 8.632410 9.362941 6.266534 5.042771 7.138296 15 C 7.949322 8.619325 5.577981 4.262127 6.006526 16 O 8.645763 9.215755 6.277206 4.988166 6.352257 17 N 6.718594 7.453697 4.436423 3.067852 4.873000 18 C 6.064761 6.710700 3.932968 2.603039 3.717170 19 P 4.808613 5.240066 2.590253 1.651242 2.494908 20 O 4.519129 4.800978 2.934390 2.450170 1.464284 21 O 5.526310 5.789687 3.183149 2.533851 3.615973 22 C 5.911258 6.699259 4.234213 3.009906 3.698196 23 C 7.292536 8.140048 5.689943 4.431637 5.158989 24 C 8.476782 9.242976 6.715300 5.400873 6.052602 25 C 7.596425 8.561726 6.284768 5.131186 5.909943 26 C 9.706348 10.520327 8.017315 6.700510 7.373484 27 C 8.947833 9.927252 7.662465 6.488287 7.258476 28 C 9.927430 10.839426 8.443632 7.179264 7.911199 29 H 6.359988 7.196856 4.159732 2.847347 4.980477 30 H 4.764817 4.594850 5.458113 5.833802 3.362817 31 H 2.160315 3.259720 2.131356 2.516157 2.742538 32 H 2.775966 2.957362 1.082418 2.043991 2.314947 33 H 2.646726 3.309714 1.084259 2.035729 3.477204 34 H 3.295533 3.772502 5.022495 6.115154 6.459432 35 H 2.610629 2.514903 4.596781 5.904182 5.790587 36 H 8.416740 9.250258 6.179959 4.983259 7.227599 37 H 5.255176 6.172357 3.746101 2.623771 3.622774 38 H 8.563739 9.223077 6.657527 5.345160 5.909359 39 H 6.906291 7.936435 5.838085 4.829367 5.620743 40 H 10.604866 11.368410 8.827321 7.491996 8.121434 41 H 9.331429 10.365828 8.240234 7.146228 7.928484 42 H 10.959057 11.886025 9.505447 8.241012 8.973777 43 H 5.664116 6.342070 4.252011 3.239961 3.104435 44 H 6.881972 7.419572 4.774893 3.527049 4.206371 45 H 2.947749 3.171593 5.268221 6.413234 6.052220 46 H 5.151692 5.378030 5.432212 5.432783 3.282565 47 H 4.741796 4.750859 4.570992 4.625072 2.183591 48 H 8.552395 9.200500 6.138453 5.056188 7.228869 49 H 9.673401 10.399125 7.305394 6.051200 8.031614 11 12 13 14 15 11 N 0.000000 12 C 1.441221 0.000000 13 H 0.990946 2.104670 0.000000 14 C 9.008820 10.261656 8.556106 0.000000 15 C 8.504145 9.836770 8.120600 1.520084 0.000000 16 O 9.330572 10.679259 9.015229 2.385139 1.208741 17 N 7.252592 8.615278 6.847882 2.402021 1.345873 18 C 6.790906 8.197146 6.490623 3.775642 2.453123 19 P 5.739140 7.063219 5.681924 4.815059 3.681420 20 O 5.632136 6.943233 5.693321 6.150409 4.884971 21 O 6.449765 7.647020 6.485347 4.591707 3.655126 22 C 6.512951 7.953711 6.088724 4.714040 3.545479 23 C 7.772564 9.204197 7.237424 4.771016 3.729866 24 C 9.046973 10.485398 8.557064 4.722698 3.615855 25 C 7.865161 9.251869 7.200417 5.504059 4.745281 26 C 10.192555 11.621251 9.633270 5.416558 4.557318 27 C 9.159250 10.520823 8.450570 6.117628 5.504460 28 C 10.254205 11.648609 9.597667 6.083661 5.430959 29 H 6.728326 8.061124 6.239691 2.515440 2.031252 30 H 5.827818 6.708575 6.180382 10.291525 9.033014 31 H 2.492398 3.929113 2.153550 7.157250 6.448115 32 H 3.816426 4.916425 4.113635 6.658353 5.883376 33 H 3.058829 4.161627 3.083420 6.334354 5.895359 34 H 2.072538 1.081538 2.336296 10.328933 10.055467 35 H 2.069823 1.077754 2.917254 10.488871 10.052225 36 H 8.640166 9.870055 8.094174 1.081991 2.202952 37 H 5.686318 7.117650 5.166447 4.929867 4.008964 38 H 9.259534 10.697091 8.863508 4.530030 3.243173 39 H 7.047803 8.397308 6.328563 5.907322 5.237866 40 H 11.149448 12.584384 10.621832 5.738465 4.905232 41 H 9.406424 10.710557 8.632587 6.883866 6.409609 42 H 11.245392 12.624939 10.560095 6.826398 6.292990 43 H 6.409763 7.839378 6.096723 5.660209 4.379896 44 H 7.709664 9.109695 7.467515 4.002602 2.504458 45 H 2.079203 1.087743 2.652232 11.078133 10.576144 46 H 6.056873 7.155157 6.129872 9.457080 8.178731 47 H 5.916252 7.043679 6.143777 8.716425 7.394896 48 H 8.944937 10.125295 8.571453 1.089118 2.118115 49 H 10.062469 11.327943 9.592971 1.081402 2.092798 16 17 18 19 20 16 O 0.000000 17 N 2.264793 0.000000 18 C 2.841135 1.436604 0.000000 19 P 4.036551 2.743107 1.838845 0.000000 20 O 5.058923 3.918462 2.652592 1.478062 0.000000 21 O 3.909523 3.144921 2.755053 1.467432 2.630027 22 C 3.995192 2.420521 1.532366 2.813287 3.054149 23 C 4.075285 2.961247 2.579899 4.218429 4.481292 24 C 3.585764 3.332114 3.067868 4.831525 5.121040 25 C 5.247942 3.943218 3.776786 5.283806 5.507807 26 C 4.472774 4.479345 4.422816 6.210224 6.490823 27 C 5.897877 4.957674 4.946823 6.572498 6.803232 28 C 5.574527 5.189237 5.217690 6.976090 7.234381 29 H 3.133778 0.987189 2.069410 3.074182 4.278976 30 H 9.194090 7.926269 6.604600 5.715948 4.327594 31 H 7.217769 5.125770 4.521159 3.835661 3.725505 32 H 6.426650 4.871325 4.249244 2.570567 2.747148 33 H 6.716822 4.817605 4.609599 3.397280 3.973043 34 H 10.979873 8.861366 8.605299 7.582631 7.630813 35 H 10.843897 8.887475 8.449616 7.130481 7.011199 36 H 3.255318 2.583172 4.016030 5.091960 6.411654 37 H 4.697896 2.729982 2.179291 3.047742 3.361691 38 H 2.905606 3.174802 2.798426 4.473373 4.782105 39 H 5.893531 4.243527 4.052655 5.294308 5.477011 40 H 4.585771 5.081552 5.062930 6.833062 7.121815 41 H 6.886948 5.819686 5.862583 7.409731 7.620003 42 H 6.383536 6.167012 6.265549 8.039577 8.297268 43 H 4.643027 3.309081 2.083733 2.846641 2.536589 44 H 2.395868 2.030702 1.075670 2.352500 2.912314 45 H 11.386495 9.312808 8.790141 7.702494 7.407016 46 H 8.352332 7.055302 5.733678 5.321371 4.005140 47 H 7.475856 6.369693 4.995467 4.174786 2.718313 48 H 2.853217 2.901346 4.189501 4.836475 6.261047 49 H 2.510175 3.219836 4.503734 5.690944 6.960670 21 22 23 24 25 21 O 0.000000 22 C 4.070960 0.000000 23 C 5.326855 1.520021 0.000000 24 C 5.728039 2.567292 1.394447 0.000000 25 C 6.450065 2.514107 1.391980 2.378527 0.000000 26 C 7.068023 3.838811 2.423832 1.388063 2.749945 27 C 7.669741 3.808308 2.430113 2.763270 1.388318 28 C 7.946634 4.337409 2.818481 2.411271 2.402854 29 H 3.526768 2.649333 3.207425 3.855505 3.886918 30 H 6.784774 6.129061 7.247012 8.054476 7.754551 31 H 4.922010 4.048685 5.301287 6.573990 5.476209 32 H 2.858121 4.771861 6.275313 7.167148 7.025528 33 H 3.702259 4.956849 6.326703 7.378555 6.813975 34 H 8.113293 8.361269 9.537159 10.841582 9.491216 35 H 7.547595 8.376343 9.712750 10.935351 9.892482 36 H 5.059480 4.675987 4.663431 4.835650 5.144685 37 H 4.327002 1.087001 2.106215 3.392026 2.545936 38 H 5.203110 2.792826 2.144606 1.072643 3.360663 39 H 6.530531 2.687286 2.133772 3.357669 1.076678 40 H 7.559009 4.698365 3.390769 2.132917 3.826017 41 H 8.539496 4.650044 3.396540 3.839913 2.136156 42 H 8.977435 5.413695 3.894814 3.387346 3.382413 43 H 4.230869 1.082048 2.176861 3.051036 3.099070 44 H 3.011474 2.150128 2.829218 2.834202 4.186662 45 H 8.402792 8.405078 9.613440 10.915841 9.589991 46 H 6.617392 4.947270 5.847463 6.665893 6.238538 47 H 5.267768 4.694405 5.865571 6.555195 6.597426 48 H 4.307449 5.317274 5.613028 5.633915 6.401661 49 H 5.449277 5.381663 5.189508 4.874748 5.899086 26 27 28 29 30 26 C 0.000000 27 C 2.384613 0.000000 28 C 1.385731 1.384120 0.000000 29 H 4.907929 4.938823 5.383507 0.000000 30 H 9.173054 8.910200 9.571156 8.089886 0.000000 31 H 7.723326 6.813643 7.838710 4.702151 4.906118 32 H 8.520036 8.403647 9.079605 4.771022 5.276112 33 H 8.634650 8.159596 8.991278 4.370080 6.396095 34 H 11.927499 10.713942 11.880820 8.211137 7.696792 35 H 12.134509 11.203324 12.267642 8.393038 6.828887 36 H 5.451515 5.734800 5.880495 2.296496 10.370162 37 H 4.519647 3.928216 4.745460 2.552739 6.124758 38 H 2.122324 3.835509 3.370802 3.923721 7.993400 39 H 3.826546 2.130536 3.371266 3.976144 7.416297 40 H 1.076161 3.362934 2.136509 5.621054 9.877599 41 H 3.366156 1.076764 2.139421 5.667674 9.431240 42 H 2.142923 2.143447 1.076342 6.347822 10.524582 43 H 4.306314 4.343934 4.842762 3.620014 5.169494 44 H 4.173423 5.194137 5.197596 2.902929 6.836293 45 H 12.017645 10.825979 11.988059 8.786343 6.523668 46 H 7.676006 7.307145 7.973027 7.224491 1.754783 47 H 7.751254 7.787722 8.312997 6.658603 1.771961 48 H 6.426907 7.116817 7.133667 2.966667 10.489991 49 H 5.342335 6.299377 6.049164 3.456887 11.099227 31 32 33 34 35 31 H 0.000000 32 H 3.010441 0.000000 33 H 2.558418 1.755071 0.000000 34 H 4.413906 5.523223 4.464601 0.000000 35 H 4.457205 4.761190 4.203272 1.762300 0.000000 36 H 6.839130 6.729425 6.147033 9.850157 10.182277 37 H 3.238631 4.487003 4.346703 7.452161 7.620480 38 H 6.819609 6.959335 7.365916 11.107254 11.049126 39 H 4.754858 6.676667 6.301503 8.597877 9.101628 40 H 8.675670 9.252287 9.460288 12.909116 13.057523 41 H 7.180720 9.055163 8.669847 10.837181 11.469275 42 H 8.854062 10.152557 10.031144 12.827933 13.272849 43 H 3.961808 4.653175 5.135480 8.370865 8.230347 44 H 5.444575 4.913311 5.513395 9.573423 9.311633 45 H 4.366294 5.635435 5.053624 1.769593 1.762580 46 H 4.523037 5.520440 6.410933 8.015688 7.489996 47 H 4.413096 4.357830 5.624511 7.947331 7.154298 48 H 7.303939 6.425875 6.101144 10.177623 10.254264 49 H 8.147876 7.669480 7.407567 11.392923 11.565317 36 37 38 39 40 36 H 0.000000 37 H 4.678594 0.000000 38 H 4.877894 3.781660 0.000000 39 H 5.422289 2.282782 4.258638 0.000000 40 H 5.913892 5.471001 2.429625 4.902651 0.000000 41 H 6.375702 4.579066 4.912227 2.443141 4.261240 42 H 6.605719 5.798630 4.256648 4.263443 2.468075 43 H 5.704922 1.735183 3.150023 3.210611 5.107943 44 H 4.463163 3.059586 2.215082 4.670272 4.622918 45 H 10.678196 7.576271 11.168400 8.700598 12.997365 46 H 9.473381 4.988405 6.746245 5.942335 8.415167 47 H 8.889724 4.891158 6.376102 6.427611 8.400764 48 H 1.767215 5.479057 5.340120 6.716542 6.735135 49 H 1.767640 5.708492 4.647263 6.439467 5.482955 41 42 43 44 45 41 H 0.000000 42 H 2.475783 0.000000 43 H 5.159856 5.898959 0.000000 44 H 6.198479 6.200581 2.427024 0.000000 45 H 10.962131 12.943998 8.192587 9.675375 0.000000 46 H 7.799909 8.889296 3.950995 5.962794 7.020687 47 H 8.454607 9.304467 3.717278 5.125234 7.116827 48 H 7.877829 7.901450 6.195914 4.437847 11.005757 49 H 7.070587 6.664978 6.315212 4.534739 12.131157 46 47 48 49 46 H 0.000000 47 H 1.795558 0.000000 48 H 9.821740 8.928442 0.000000 49 H 10.194723 9.479166 1.781215 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.591903 2.284730 -2.623389 2 6 0 2.985840 1.813544 -1.237329 3 8 0 3.667570 2.496189 -0.501597 4 7 0 2.508535 0.616014 -0.876455 5 6 0 2.785165 0.033133 0.408719 6 6 0 4.283250 -0.131347 0.689840 7 8 0 5.068722 -0.530241 -0.132901 8 6 0 2.135364 -1.347419 0.429828 9 8 0 0.753913 -1.172891 0.419941 10 1 0 1.872362 0.109920 -1.465501 11 7 0 4.625802 0.099094 1.984577 12 6 0 5.970971 -0.071463 2.472994 13 1 0 3.933071 0.437000 2.607407 14 6 0 -3.798924 -3.054533 1.497271 15 6 0 -3.366345 -2.254306 0.279418 16 8 0 -3.941138 -2.356470 -0.778991 17 7 0 -2.298933 -1.464987 0.500738 18 6 0 -1.627206 -0.726466 -0.532315 19 15 0 -0.012049 -1.461644 -1.014117 20 8 0 0.615897 -0.483581 -1.927214 21 8 0 -0.095969 -2.912952 -1.214160 22 6 0 -1.508797 0.740833 -0.106689 23 6 0 -2.822978 1.435146 0.211618 24 6 0 -3.999755 1.218282 -0.504377 25 6 0 -2.869735 2.364735 1.246647 26 6 0 -5.165492 1.905772 -0.195939 27 6 0 -4.031655 3.058376 1.556859 28 6 0 -5.190874 2.830674 0.835644 29 1 0 -1.908173 -1.398044 1.404822 30 1 0 3.480953 2.499096 -3.201248 31 1 0 2.325949 0.635500 1.187712 32 1 0 2.459892 -1.886252 -0.451063 33 1 0 2.429656 -1.918194 1.303457 34 1 0 5.947788 -0.304754 3.528816 35 1 0 6.451490 -0.875061 1.939246 36 1 0 -3.572766 -2.588289 2.447100 37 1 0 -0.878709 0.850624 0.772234 38 1 0 -4.021778 0.500665 -1.301313 39 1 0 -1.977846 2.555888 1.818687 40 1 0 -6.058685 1.711091 -0.763765 41 1 0 -4.026115 3.770735 2.364284 42 1 0 -6.098043 3.359035 1.073114 43 1 0 -0.977362 1.214725 -0.921448 44 1 0 -2.233761 -0.801675 -1.417470 45 1 0 6.537983 0.843946 2.319015 46 1 0 2.033411 3.215832 -2.515552 47 1 0 2.002051 1.526225 -3.122405 48 1 0 -3.296381 -4.019519 1.447980 49 1 0 -4.868419 -3.183263 1.402189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2815530 0.1044286 0.0917885 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2665.4302553988 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.70777481 A.U. after 15 cycles Convg = 0.4635D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003151080 0.005526367 0.000607308 2 6 0.010545958 0.005116042 0.004246227 3 8 -0.000103096 -0.002928286 -0.002470067 4 7 0.025517416 -0.032223003 -0.001918468 5 6 -0.000516126 -0.009107582 -0.001591344 6 6 -0.001965357 -0.003235991 0.001217240 7 8 0.006359617 0.006401296 -0.006015356 8 6 -0.002424222 -0.004129371 -0.001497374 9 8 0.004456681 0.010931522 0.005037673 10 1 -0.003803893 -0.002152719 -0.003897629 11 7 -0.005378521 0.003126493 0.007464654 12 6 -0.003147470 -0.003521918 -0.007686128 13 1 -0.000186073 -0.001248294 -0.003129023 14 6 -0.011460699 0.001206417 -0.000176472 15 6 0.006887688 -0.002385185 0.001074715 16 8 0.009804116 -0.000811383 0.000627838 17 7 -0.013170785 0.007709728 0.001982838 18 6 0.001949446 -0.000840140 -0.002738107 19 15 0.026464749 0.023096811 -0.005484435 20 8 -0.048841166 0.008597126 0.006487897 21 8 -0.009034524 -0.005042074 -0.001380680 22 6 -0.003820196 -0.003919418 -0.000663215 23 6 -0.003363545 -0.000555071 -0.004112069 24 6 -0.000085957 0.000173371 -0.002116639 25 6 0.000608847 0.000212354 -0.001238327 26 6 0.000061750 -0.001082369 0.002095289 27 6 0.000197635 -0.000699372 0.001470583 28 6 0.000268776 -0.000985301 0.001115255 29 1 0.006075306 0.002594078 0.006033642 30 1 0.001013361 -0.001593520 0.000959949 31 1 0.002815609 -0.001008467 0.001373641 32 1 0.003059094 -0.000613713 0.004524351 33 1 0.001096124 0.000926302 -0.001923351 34 1 0.001586536 0.000551141 0.000163826 35 1 -0.000674163 -0.000426061 0.001109192 36 1 0.000759041 -0.002808068 -0.001022196 37 1 -0.003296879 -0.000607893 0.005973526 38 1 -0.000322260 0.000242222 0.001078525 39 1 0.000256787 0.000004220 -0.000034092 40 1 -0.000249001 -0.000087881 0.000255880 41 1 -0.000081443 -0.000004636 0.000006409 42 1 0.000109633 -0.000172510 -0.000017446 43 1 0.001533808 -0.001428706 -0.009175716 44 1 -0.003240059 0.001616477 -0.001922457 45 1 0.002660384 -0.000751742 0.004109856 46 1 -0.002694431 0.000708055 0.004826967 47 1 -0.002459571 -0.001439982 -0.005168938 48 1 0.000314627 0.003214519 -0.002972719 49 1 0.002765368 0.003856116 0.004508969 ------------------------------------------------------------------- Cartesian Forces: Max 0.048841166 RMS 0.007128585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116169490 RMS 0.015369789 Search for a local minimum. Step number 6 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 6 5 Trust test=-2.03D-01 RLast= 7.43D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00298 0.00319 0.00353 0.00458 Eigenvalues --- 0.00467 0.00744 0.01063 0.01121 0.01231 Eigenvalues --- 0.01240 0.01333 0.01415 0.01503 0.01642 Eigenvalues --- 0.01766 0.01913 0.01963 0.01979 0.01999 Eigenvalues --- 0.02020 0.02050 0.02146 0.02157 0.02450 Eigenvalues --- 0.02567 0.02588 0.03605 0.03689 0.04285 Eigenvalues --- 0.04577 0.04884 0.05050 0.05296 0.05415 Eigenvalues --- 0.05616 0.05857 0.05922 0.06436 0.06839 Eigenvalues --- 0.07091 0.07485 0.07641 0.07653 0.07702 Eigenvalues --- 0.07802 0.08872 0.09671 0.11143 0.12282 Eigenvalues --- 0.13064 0.13866 0.14164 0.15967 0.15988 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.16222 0.16669 Eigenvalues --- 0.16918 0.17741 0.19163 0.19402 0.19941 Eigenvalues --- 0.21903 0.21998 0.22000 0.22005 0.22008 Eigenvalues --- 0.22191 0.23446 0.23489 0.24522 0.24899 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25081 Eigenvalues --- 0.25574 0.26005 0.27051 0.28655 0.29122 Eigenvalues --- 0.29378 0.30058 0.30135 0.32671 0.32690 Eigenvalues --- 0.33680 0.33723 0.34834 0.34843 0.34865 Eigenvalues --- 0.34892 0.35187 0.35507 0.38588 0.39251 Eigenvalues --- 0.39871 0.41949 0.42916 0.44747 0.46191 Eigenvalues --- 0.46473 0.47010 0.50029 0.50043 0.50050 Eigenvalues --- 0.50052 0.50056 0.50059 0.50063 0.50064 Eigenvalues --- 0.50102 0.50323 0.51853 0.52224 0.52912 Eigenvalues --- 0.56194 0.56904 0.58068 0.58844 0.58903 Eigenvalues --- 0.74649 0.87496 0.88673 0.89917 1.00774 Eigenvalues --- 1.032231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.28743550D-02. Quartic linear search produced a step of -0.49296. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.19787865 RMS(Int)= 0.00450426 Iteration 2 RMS(Cart)= 0.02070977 RMS(Int)= 0.00059513 Iteration 3 RMS(Cart)= 0.00014861 RMS(Int)= 0.00059362 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00059362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86489 -0.00037 -0.00767 0.00549 -0.00218 2.86271 R2 2.04430 0.00153 0.00236 -0.00090 0.00146 2.04576 R3 2.06187 -0.00482 0.01457 -0.01167 0.00290 2.06477 R4 2.04603 -0.00116 0.01011 -0.00662 0.00349 2.04952 R5 2.29278 0.00199 -0.00536 0.00025 -0.00511 2.28766 R6 2.52978 -0.00609 -0.00352 0.00111 -0.00241 2.52737 R7 2.71749 -0.01515 -0.00104 -0.00501 -0.00605 2.71145 R8 1.89710 0.00130 0.00995 -0.01024 -0.00029 1.89681 R9 2.89711 -0.00243 -0.00075 -0.00246 -0.00321 2.89390 R10 2.88368 0.04020 0.00882 -0.00030 0.00851 2.89219 R11 2.05325 0.00033 0.00026 -0.00064 -0.00038 2.05287 R12 2.27787 -0.01072 -0.00936 -0.00052 -0.00988 2.26799 R13 2.56807 -0.00541 -0.00581 -0.00094 -0.00675 2.56133 R14 2.63138 0.04115 0.01929 -0.01058 0.00871 2.64009 R15 2.04547 0.00071 -0.00205 0.00196 -0.00009 2.04538 R16 2.04895 0.00001 -0.00146 0.00133 -0.00014 2.04882 R17 3.12039 0.04281 -0.01433 0.02399 0.00966 3.13006 R18 2.72351 0.00160 -0.00660 0.00738 0.00078 2.72429 R19 1.87262 0.00105 0.00276 -0.00104 0.00172 1.87433 R20 2.04381 0.00166 0.00465 -0.00235 0.00231 2.04612 R21 2.03666 0.00136 0.00259 -0.00064 0.00195 2.03861 R22 2.05554 -0.00109 0.00584 -0.00352 0.00232 2.05786 R23 2.87254 -0.00015 -0.01196 0.00888 -0.00308 2.86946 R24 2.04467 0.00112 0.00542 -0.00350 0.00192 2.04659 R25 2.05814 -0.00308 0.00973 -0.00800 0.00173 2.05986 R26 2.04355 0.00057 0.00920 -0.00493 0.00426 2.04782 R27 2.28419 -0.00984 -0.01279 0.00276 -0.01003 2.27416 R28 2.54333 -0.00231 0.01307 -0.01269 0.00038 2.54371 R29 2.71479 0.01418 -0.00861 0.01522 0.00660 2.72139 R30 1.86552 0.00654 0.01074 -0.00354 0.00720 1.87272 R31 3.47491 0.00292 0.01110 -0.00328 0.00782 3.48273 R32 2.89575 0.00424 0.04632 -0.03705 0.00928 2.90503 R33 2.03272 0.00376 0.00484 0.00077 0.00561 2.03833 R34 2.79313 0.00648 0.01723 -0.00910 0.00813 2.80126 R35 2.77304 -0.00068 0.01542 -0.01242 0.00300 2.77605 R36 2.87242 -0.00051 0.00348 -0.00474 -0.00126 2.87117 R37 2.05413 -0.00219 0.00853 -0.00632 0.00221 2.05635 R38 2.04477 0.00199 -0.00030 0.00215 0.00185 2.04662 R39 2.63512 -0.00125 0.00049 -0.00189 -0.00141 2.63372 R40 2.63046 -0.00013 -0.00202 0.00160 -0.00043 2.63004 R41 2.62306 -0.00325 -0.00630 0.00109 -0.00521 2.61785 R42 2.02700 0.00092 0.00964 -0.00520 0.00444 2.03144 R43 2.62354 -0.00253 -0.00297 -0.00080 -0.00377 2.61977 R44 2.03463 0.00020 0.00814 -0.00447 0.00367 2.03830 R45 2.61865 0.00033 0.00070 -0.00023 0.00048 2.61913 R46 2.03365 0.00010 0.00833 -0.00473 0.00360 2.03725 R47 2.61561 -0.00019 -0.00235 0.00161 -0.00073 2.61487 R48 2.03479 -0.00007 0.00832 -0.00481 0.00351 2.03830 R49 2.03399 -0.00009 0.00854 -0.00505 0.00349 2.03748 A1 1.91390 -0.00345 -0.01419 0.00396 -0.00973 1.90416 A2 1.88375 0.00165 0.00459 -0.00081 0.00383 1.88758 A3 1.92326 0.00757 0.05664 -0.03123 0.02585 1.94910 A4 1.88006 0.00017 -0.00944 0.00907 -0.00027 1.87979 A5 1.91809 -0.00104 0.00852 -0.01103 -0.00166 1.91643 A6 1.94392 -0.00507 -0.04978 0.03105 -0.01873 1.92519 A7 2.12415 -0.00227 -0.01625 0.01336 -0.00288 2.12127 A8 2.01732 -0.00298 0.00468 -0.00191 0.00278 2.02011 A9 2.14145 0.00525 0.01165 -0.01150 0.00016 2.14160 A10 2.13520 -0.01361 -0.00587 -0.00105 -0.00669 2.12852 A11 2.11616 0.00141 -0.00533 0.00415 -0.00092 2.11525 A12 2.02857 0.01208 0.01265 -0.00607 0.00680 2.03536 A13 1.97723 -0.02722 -0.01320 -0.00202 -0.01509 1.96215 A14 1.87250 0.06085 0.02660 0.00807 0.03462 1.90712 A15 1.91211 -0.00816 -0.01144 0.01038 -0.00089 1.91123 A16 1.89284 -0.02356 -0.00545 -0.00473 -0.01027 1.88257 A17 1.91878 0.01143 0.00002 -0.00433 -0.00420 1.91459 A18 1.88775 -0.01213 0.00451 -0.00763 -0.00332 1.88442 A19 2.14969 -0.00010 -0.00491 0.00087 -0.00400 2.14569 A20 1.98540 0.00374 0.00590 0.00230 0.00824 1.99364 A21 2.14379 -0.00359 -0.00007 -0.00369 -0.00372 2.14007 A22 1.88490 0.09284 0.02993 0.01368 0.04349 1.92839 A23 1.88750 0.01108 0.01253 0.00603 0.01831 1.90581 A24 1.95176 -0.05496 -0.02268 -0.02095 -0.04366 1.90810 A25 1.93271 -0.02103 -0.00016 0.00745 0.00713 1.93984 A26 1.91875 -0.03558 -0.01956 -0.00227 -0.02170 1.89705 A27 1.88840 0.00724 -0.00083 -0.00373 -0.00452 1.88388 A28 2.03136 0.11617 0.02341 0.02291 0.04632 2.07768 A29 2.13895 -0.00081 -0.00182 -0.00042 -0.00214 2.13681 A30 2.07194 -0.00018 0.00122 -0.00176 -0.00045 2.07149 A31 2.07125 0.00093 0.00110 0.00091 0.00211 2.07336 A32 1.91384 -0.00096 0.00171 -0.00471 -0.00289 1.91095 A33 1.91404 -0.00140 0.00016 -0.00373 -0.00347 1.91057 A34 1.91661 0.00742 0.02775 -0.00722 0.02073 1.93734 A35 1.90942 -0.00010 -0.01418 0.01091 -0.00326 1.90616 A36 1.90805 -0.00255 -0.00930 0.00327 -0.00583 1.90222 A37 1.90178 -0.00244 -0.00732 0.00163 -0.00549 1.89629 A38 2.00092 -0.00612 -0.01709 -0.00051 -0.01732 1.98360 A39 1.87430 0.00315 0.02270 -0.01351 0.00971 1.88401 A40 1.84800 0.00944 0.05931 -0.03171 0.02849 1.87648 A41 1.90190 -0.00013 -0.02761 0.02305 -0.00459 1.89730 A42 1.91261 -0.00100 0.00330 -0.00380 0.00010 1.91272 A43 1.92505 -0.00534 -0.04431 0.02663 -0.01646 1.90859 A44 2.11965 -0.00425 0.00563 -0.01155 -0.00588 2.11378 A45 1.98525 0.00828 -0.00114 0.01511 0.01401 1.99926 A46 2.17816 -0.00403 -0.00445 -0.00372 -0.00811 2.17005 A47 2.15805 0.00517 0.02157 -0.00750 0.01414 2.17219 A48 2.09937 -0.00625 -0.03374 0.01379 -0.01987 2.07951 A49 2.02485 0.00103 0.01256 -0.00712 0.00549 2.03034 A50 1.97532 -0.00751 0.02517 -0.03398 -0.00884 1.96648 A51 1.90566 0.01068 0.03171 -0.00826 0.02205 1.92771 A52 1.86725 -0.00151 0.04865 -0.04986 -0.00233 1.86492 A53 1.96897 -0.00352 -0.02969 0.01639 -0.01068 1.95829 A54 1.82526 0.00470 -0.00760 0.01450 0.01290 1.83817 A55 1.91674 -0.00323 -0.07824 0.06228 -0.01399 1.90275 A56 1.68100 -0.01613 0.00926 -0.00290 0.00710 1.68809 A57 1.79643 0.04848 0.05027 0.00557 0.05767 1.85410 A58 1.89428 -0.00444 0.02214 -0.02315 -0.00129 1.89299 A59 1.84468 -0.00414 0.04367 -0.03043 0.01437 1.85904 A60 1.96156 -0.00207 -0.03048 0.01198 -0.01833 1.94323 A61 2.20748 -0.01749 -0.07281 0.03031 -0.04244 2.16504 A62 2.01389 0.00114 0.00430 -0.00265 0.00165 2.01554 A63 1.94560 -0.00715 -0.02947 0.00789 -0.02165 1.92395 A64 1.82158 0.00829 0.02824 -0.00225 0.02586 1.84744 A65 1.86053 0.00546 0.02094 -0.00437 0.01646 1.87699 A66 1.96304 -0.00778 -0.03673 0.01418 -0.02265 1.94038 A67 1.85450 -0.00059 0.01275 -0.01332 -0.00106 1.85344 A68 2.15443 -0.00188 -0.01175 0.00625 -0.00546 2.14897 A69 2.08265 -0.00009 0.00572 -0.00447 0.00127 2.08393 A70 2.04576 0.00197 0.00619 -0.00201 0.00419 2.04995 A71 2.11485 -0.00076 -0.00253 0.00071 -0.00183 2.11302 A72 2.09770 0.00003 -0.00115 0.00053 -0.00060 2.09709 A73 2.07055 0.00073 0.00372 -0.00134 0.00239 2.07294 A74 2.12694 -0.00121 -0.00477 0.00209 -0.00268 2.12426 A75 2.07807 0.00075 -0.00060 0.00204 0.00144 2.07951 A76 2.07815 0.00046 0.00537 -0.00413 0.00125 2.07940 A77 2.10759 -0.00051 -0.00255 0.00127 -0.00128 2.10630 A78 2.08311 -0.00010 0.00283 -0.00290 -0.00008 2.08304 A79 2.09247 0.00061 -0.00027 0.00162 0.00136 2.09383 A80 2.09707 -0.00052 -0.00055 -0.00048 -0.00103 2.09603 A81 2.08724 0.00029 0.00435 -0.00329 0.00106 2.08829 A82 2.09887 0.00023 -0.00379 0.00377 -0.00002 2.09885 A83 2.07414 0.00104 0.00423 -0.00159 0.00265 2.07679 A84 2.10287 -0.00036 -0.00069 -0.00001 -0.00071 2.10216 A85 2.10617 -0.00068 -0.00353 0.00159 -0.00194 2.10423 D1 1.00996 -0.00064 -0.02034 0.01636 -0.00373 1.00623 D2 -2.15575 -0.00037 -0.01550 0.01406 -0.00111 -2.15687 D3 -1.03353 0.00010 -0.00408 0.00382 -0.00025 -1.03378 D4 2.08394 0.00038 0.00076 0.00153 0.00236 2.08630 D5 3.12349 0.00067 0.01954 -0.01475 0.00442 3.12791 D6 -0.04222 0.00095 0.02439 -0.01705 0.00704 -0.03519 D7 -3.13498 0.00042 -0.00601 0.01077 0.00463 -3.13034 D8 -0.08325 -0.00058 0.02475 -0.03045 -0.00548 -0.08873 D9 -0.01777 0.00058 -0.00137 0.00883 0.00723 -0.01054 D10 3.03395 -0.00041 0.02938 -0.03239 -0.00288 3.03108 D11 -1.00740 0.00088 0.03826 -0.04176 -0.00350 -1.01090 D12 -3.09582 0.00570 0.03550 -0.04008 -0.00461 -3.10044 D13 1.14201 -0.00958 0.02144 -0.04106 -0.01998 1.12203 D14 2.21983 0.00226 0.00921 -0.00296 0.00651 2.22635 D15 0.13141 0.00708 0.00645 -0.00128 0.00540 0.13681 D16 -1.91394 -0.00820 -0.00761 -0.00226 -0.00997 -1.92391 D17 -0.74191 -0.02225 0.00568 -0.02302 -0.01729 -0.75921 D18 2.49689 -0.02260 -0.00625 -0.01692 -0.02316 2.47373 D19 1.33484 0.02117 0.02703 -0.01736 0.00971 1.34455 D20 -1.70954 0.02082 0.01510 -0.01127 0.00384 -1.70570 D21 -2.88764 -0.00083 0.02928 -0.03184 -0.00258 -2.89023 D22 0.35117 -0.00118 0.01735 -0.02574 -0.00845 0.34271 D23 -1.18728 -0.02890 -0.04731 0.01539 -0.03193 -1.21921 D24 0.90507 0.00466 -0.02107 0.03539 0.01439 0.91946 D25 2.98256 -0.01215 -0.02788 0.02215 -0.00563 2.97693 D26 2.95430 -0.01862 -0.04401 0.01577 -0.02825 2.92605 D27 -1.23654 0.01494 -0.01777 0.03578 0.01807 -1.21847 D28 0.84095 -0.00187 -0.02458 0.02253 -0.00194 0.83900 D29 0.87396 -0.01217 -0.04349 0.02792 -0.01574 0.85822 D30 2.96631 0.02139 -0.01725 0.04792 0.03058 2.99689 D31 -1.23939 0.00458 -0.02406 0.03468 0.01056 -1.22882 D32 3.08245 0.00023 0.01439 -0.01107 0.00329 3.08575 D33 -0.10905 -0.00125 0.03433 -0.04113 -0.00681 -0.11586 D34 0.03770 -0.00034 0.00273 -0.00529 -0.00253 0.03517 D35 3.12939 -0.00181 0.02268 -0.03534 -0.01264 3.11674 D36 1.81549 0.07265 0.07644 0.06599 0.14250 1.95799 D37 -0.24814 0.01515 0.04155 0.04615 0.08750 -0.16064 D38 -2.33393 0.04221 0.05476 0.04754 0.10243 -2.23150 D39 -2.93141 -0.00735 -0.03301 0.00646 -0.02607 -2.95748 D40 -1.05110 -0.00693 0.02901 -0.02504 0.00329 -1.04781 D41 1.32395 0.00311 -0.01016 0.00127 -0.00869 1.31526 D42 -2.66994 0.00003 0.01898 -0.02034 -0.00145 -2.67139 D43 -0.57296 -0.00155 0.00274 -0.01217 -0.00936 -0.58232 D44 1.51635 -0.00085 0.01151 -0.01693 -0.00542 1.51093 D45 0.52154 0.00153 -0.00096 0.00977 0.00874 0.53028 D46 2.61852 -0.00005 -0.01720 0.01795 0.00083 2.61935 D47 -1.57535 0.00065 -0.00843 0.01319 0.00477 -1.57059 D48 -2.65924 -0.00102 -0.01773 0.01178 -0.00573 -2.66497 D49 0.49837 -0.00134 -0.03014 0.02243 -0.00743 0.49094 D50 1.50809 0.00080 0.01229 -0.00747 0.00426 1.51234 D51 -1.61749 0.00048 -0.00013 0.00319 0.00256 -1.61493 D52 -0.54865 0.00067 0.01915 -0.01567 0.00373 -0.54492 D53 2.60896 0.00036 0.00673 -0.00501 0.00204 2.61100 D54 3.02361 -0.00068 0.03577 -0.04042 -0.00434 3.01927 D55 -0.07031 0.00077 0.02028 -0.01859 0.00148 -0.06883 D56 -0.10134 -0.00101 0.02293 -0.02927 -0.00613 -0.10747 D57 3.08793 0.00044 0.00744 -0.00744 -0.00031 3.08762 D58 -1.83654 -0.00143 -0.00161 -0.00344 -0.00503 -1.84157 D59 2.23788 0.00041 -0.00892 0.00694 -0.00161 2.23627 D60 0.16450 -0.00065 0.03875 -0.03445 0.00445 0.16896 D61 1.25924 -0.00301 0.01287 -0.02389 -0.01135 1.24789 D62 -0.94952 -0.00117 0.00557 -0.01351 -0.00794 -0.95745 D63 -3.02290 -0.00224 0.05324 -0.05490 -0.00187 -3.02477 D64 -1.16462 0.01698 0.02680 -0.00606 0.01976 -1.14486 D65 -3.00351 -0.02825 -0.04186 -0.00516 -0.04688 -3.05038 D66 0.80840 0.00341 0.04653 -0.02991 0.01637 0.82477 D67 1.01016 0.02253 0.06564 -0.03137 0.03383 1.04399 D68 -0.82873 -0.02269 -0.00302 -0.03047 -0.03281 -0.86154 D69 2.98318 0.00896 0.08537 -0.05522 0.03044 3.01362 D70 3.09249 0.01970 -0.04214 0.06182 0.01925 3.11174 D71 1.25360 -0.02553 -0.11080 0.06271 -0.04739 1.20621 D72 -1.21768 0.00612 -0.02241 0.03797 0.01586 -1.20182 D73 -1.00011 -0.00390 -0.01916 0.01675 -0.00286 -1.00297 D74 1.12520 -0.00145 -0.01164 0.01521 0.00306 1.12826 D75 3.11987 -0.00088 0.00397 0.00204 0.00564 3.12551 D76 3.07069 0.00025 -0.05456 0.05575 -0.00039 3.07030 D77 -1.08718 0.00270 -0.04704 0.05421 0.00552 -1.08166 D78 0.90748 0.00327 -0.03143 0.04104 0.00811 0.91559 D79 1.04217 -0.00137 0.00946 -0.01253 -0.00107 1.04110 D80 -3.11570 0.00108 0.01697 -0.01407 0.00485 -3.11085 D81 -1.12104 0.00165 0.03258 -0.02724 0.00743 -1.11360 D82 -0.66550 -0.00328 -0.00496 -0.00445 -0.00941 -0.67491 D83 2.50508 -0.00333 -0.01485 0.00513 -0.00977 2.49532 D84 -2.83593 0.00099 0.01424 -0.00950 0.00487 -2.83106 D85 0.33466 0.00094 0.00435 0.00008 0.00452 0.33917 D86 1.42151 0.00255 0.00692 0.00164 0.00851 1.43002 D87 -1.69109 0.00250 -0.00296 0.01123 0.00815 -1.68294 D88 -3.11043 -0.00007 -0.01010 0.00962 -0.00055 -3.11098 D89 0.04588 0.00026 -0.01570 0.01812 0.00236 0.04823 D90 0.00274 -0.00005 -0.00042 0.00019 -0.00024 0.00250 D91 -3.12414 0.00029 -0.00601 0.00868 0.00267 -3.12147 D92 3.10798 0.00002 0.01112 -0.01080 0.00020 3.10819 D93 -0.02654 -0.00005 0.00961 -0.00977 -0.00027 -0.02681 D94 -0.00641 0.00003 0.00194 -0.00194 0.00002 -0.00638 D95 -3.14092 -0.00003 0.00043 -0.00091 -0.00045 -3.14138 D96 0.00077 0.00009 -0.00104 0.00171 0.00066 0.00144 D97 -3.13507 0.00007 -0.00277 0.00349 0.00073 -3.13434 D98 3.12787 -0.00025 0.00446 -0.00665 -0.00223 3.12565 D99 -0.00796 -0.00027 0.00273 -0.00487 -0.00217 -0.01013 D100 0.00657 -0.00006 -0.00202 0.00182 -0.00023 0.00634 D101 -3.13975 0.00000 -0.00078 0.00083 0.00004 -3.13972 D102 3.14109 0.00001 -0.00052 0.00082 0.00024 3.14133 D103 -0.00524 0.00007 0.00072 -0.00018 0.00051 -0.00472 D104 -0.00078 -0.00010 0.00100 -0.00185 -0.00084 -0.00162 D105 -3.13819 -0.00007 -0.00045 0.00007 -0.00038 -3.13857 D106 3.13503 -0.00009 0.00275 -0.00366 -0.00091 3.13412 D107 -0.00238 -0.00005 0.00130 -0.00174 -0.00045 -0.00283 D108 -0.00280 0.00008 0.00049 0.00013 0.00061 -0.00219 D109 3.13460 0.00005 0.00195 -0.00180 0.00016 3.13476 D110 -3.13963 0.00002 -0.00077 0.00114 0.00034 -3.13929 D111 -0.00223 -0.00001 0.00068 -0.00078 -0.00012 -0.00235 Item Value Threshold Converged? Maximum Force 0.116169 0.000450 NO RMS Force 0.015370 0.000300 NO Maximum Displacement 0.797616 0.001800 NO RMS Displacement 0.214873 0.001200 NO Predicted change in Energy=-2.585992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171098 -4.248241 -1.424252 2 6 0 0.101133 -3.748383 -0.771227 3 8 0 1.177086 -4.245254 -1.018100 4 7 0 -0.042883 -2.715926 0.066627 5 6 0 1.075461 -2.128206 0.746808 6 6 0 1.837109 -3.143336 1.603862 7 8 0 1.287941 -3.949188 2.303452 8 6 0 0.576467 -1.014547 1.670469 9 8 0 0.120739 0.073779 0.922349 10 1 0 -0.930019 -2.261152 0.183618 11 7 0 3.182882 -2.982540 1.592155 12 6 0 4.065777 -3.797097 2.389216 13 1 0 3.577099 -2.313443 0.975164 14 6 0 -0.244569 5.081682 0.678408 15 6 0 -1.236338 4.039847 0.191912 16 8 0 -2.409624 4.292183 0.102618 17 7 0 -0.692486 2.843968 -0.101377 18 6 0 -1.448579 1.666073 -0.440155 19 15 0 -1.495951 0.434021 0.929658 20 8 0 -2.189535 -0.762607 0.396343 21 8 0 -1.824550 1.072102 2.211413 22 6 0 -0.932097 1.055471 -1.753023 23 6 0 -0.953492 1.981377 -2.957467 24 6 0 -1.984323 2.886287 -3.204314 25 6 0 0.079326 1.915845 -3.888044 26 6 0 -1.978195 3.685661 -4.335699 27 6 0 0.088055 2.710271 -5.024132 28 6 0 -0.943499 3.603409 -5.254170 29 1 0 0.290729 2.733858 -0.044451 30 1 0 -1.291110 -5.301731 -1.205822 31 1 0 1.749450 -1.683883 0.019872 32 1 0 -0.206051 -1.405040 2.308203 33 1 0 1.390486 -0.683304 2.305380 34 1 0 4.970105 -3.242972 2.607166 35 1 0 3.576977 -4.057276 3.315046 36 1 0 0.758300 4.939210 0.295180 37 1 0 0.089971 0.703542 -1.627947 38 1 0 -2.794473 2.985922 -2.504784 39 1 0 0.891073 1.224737 -3.724147 40 1 0 -2.786352 4.380990 -4.495777 41 1 0 0.904605 2.631013 -5.724412 42 1 0 -0.941184 4.229379 -6.132036 43 1 0 -1.536116 0.173481 -1.926807 44 1 0 -2.471518 1.979706 -0.576848 45 1 0 4.329900 -4.714386 1.865120 46 1 0 -1.062055 -4.143593 -2.506381 47 1 0 -2.040790 -3.699969 -1.078844 48 1 0 -0.213096 5.032950 1.766895 49 1 0 -0.615689 6.052916 0.372977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514883 0.000000 3 O 2.383052 1.210579 0.000000 4 N 2.417350 1.337426 2.236918 0.000000 5 C 3.775590 2.424607 2.758100 1.434836 0.000000 6 C 4.409036 3.003456 2.919681 2.465795 1.531384 7 O 4.475721 3.301892 3.336563 2.880176 2.405049 8 C 4.805003 3.696171 4.245775 2.418800 1.530483 9 O 5.084804 4.180611 4.851314 2.922582 2.406459 10 H 2.567467 2.046182 3.133796 1.003751 2.087297 11 N 5.445903 3.958443 3.525776 3.578251 2.426050 12 C 6.493914 5.070421 4.489452 4.841945 3.797984 13 H 5.660920 4.146236 3.669476 3.753891 2.518859 14 C 9.608699 8.954943 9.585978 7.824170 7.330051 15 C 8.444444 7.960715 8.713876 6.861523 6.610386 16 O 8.763796 8.468660 9.327825 7.397050 7.333635 17 N 7.230387 6.673651 7.388690 5.600234 5.344864 18 C 6.002046 5.641591 6.493991 4.629765 4.709163 19 P 5.250715 4.789175 5.730140 3.574688 3.634640 20 O 4.062195 3.940208 5.046149 2.921007 3.556387 21 O 6.476968 5.986775 6.907521 4.703573 4.560384 22 C 5.319265 5.010838 5.752082 4.280802 4.518324 23 C 6.419209 6.222702 6.860862 5.660301 5.892960 24 C 7.398071 7.368031 8.101414 6.771487 7.079463 25 C 6.754983 6.465176 6.884823 6.091606 6.231251 26 C 8.489684 8.502592 9.157601 8.006636 8.304080 27 C 7.935081 7.733149 8.100223 7.441545 7.595367 28 C 8.738906 8.673919 9.167479 8.309993 8.540454 29 H 7.265707 6.525611 7.102227 5.461115 4.988142 30 H 1.082569 2.130752 2.691353 3.140635 4.414146 31 H 4.146207 2.757707 2.822340 2.068757 1.086333 32 H 4.790233 3.881818 4.587393 2.601866 2.145506 33 H 5.760264 4.530194 4.876325 3.346358 2.148518 34 H 7.414666 5.947762 5.341733 5.644658 4.457789 35 H 6.711306 5.373503 4.956911 5.045279 4.071209 36 H 9.544018 8.777435 9.287327 7.700339 7.088930 37 H 5.113897 4.533622 5.103363 3.818638 3.824847 38 H 7.492397 7.532637 8.382923 6.833335 7.190518 39 H 6.284549 5.837436 6.109442 5.547167 5.591571 40 H 9.300911 9.396624 10.110151 8.871774 9.206951 41 H 8.374011 8.116421 8.337065 7.938742 8.034678 42 H 9.699801 9.667957 10.122194 9.352413 9.581453 43 H 4.465135 4.404199 5.264260 3.814734 4.389342 44 H 6.418451 6.282302 7.228910 5.325532 5.586419 45 H 6.426371 5.076018 4.298055 5.133192 4.304686 46 H 1.092632 2.126019 2.690551 3.114051 4.383378 47 H 1.084561 2.164441 3.264315 2.504411 3.938841 48 H 9.861120 9.146180 9.786412 7.935046 7.347320 49 H 10.471502 9.893861 10.545209 8.792868 8.362445 6 7 8 9 10 6 C 0.000000 7 O 1.200171 0.000000 8 C 2.474954 3.085284 0.000000 9 O 3.709476 4.410676 1.397077 0.000000 10 H 3.233008 3.501786 2.456471 2.664905 0.000000 11 N 1.355396 2.243024 3.266884 4.377950 4.406851 12 C 2.451763 2.783318 4.520449 5.718277 5.672897 13 H 2.027695 3.111311 3.342808 4.200957 4.576395 14 C 8.534680 9.303008 6.230754 5.027132 7.391338 15 C 7.939634 8.640328 5.569496 4.254984 6.308446 16 O 8.693412 9.297089 6.287788 4.986946 6.718779 17 N 6.719710 7.473437 4.431458 3.063217 5.118583 18 C 6.172857 6.822542 3.967527 2.618125 4.010124 19 P 4.935719 5.371209 2.634781 1.656356 2.853211 20 O 4.831132 5.087652 3.055755 2.512686 1.969079 21 O 5.616652 5.908420 3.226702 2.538204 4.002839 22 C 6.047079 6.813969 4.275633 3.038059 3.840647 23 C 7.406474 8.238500 5.721374 4.454871 5.278827 24 C 8.606873 9.368400 6.748160 5.419487 6.251861 25 C 7.671124 8.613593 6.303286 5.151195 5.919841 26 C 9.821921 10.631881 8.043152 6.715526 7.542379 27 C 9.014113 9.974048 7.676621 6.504830 7.271327 28 C 10.014138 10.915067 8.460877 7.193072 7.997674 29 H 6.296796 7.153334 4.131965 2.835423 5.147074 30 H 4.726389 4.560250 5.490067 5.951348 3.362447 31 H 2.155623 3.249513 2.132690 2.560574 2.745834 32 H 2.773494 2.950376 1.082370 2.052873 2.402274 33 H 2.596797 3.267495 1.084187 2.024402 3.517986 34 H 3.291232 3.761558 5.014712 6.111939 6.453605 35 H 2.605874 2.504934 4.578853 5.893742 5.774506 36 H 8.258573 9.127831 6.113240 4.946943 7.396491 37 H 5.319357 6.207973 3.750740 2.627082 3.620989 38 H 8.712079 9.374486 6.693260 5.359504 6.183484 39 H 6.954331 7.953549 5.849380 4.848509 5.544224 40 H 10.733009 11.498750 8.856803 7.507286 8.334312 41 H 9.376368 10.387136 8.251184 7.164728 7.886947 42 H 11.041737 11.958906 9.522663 8.255971 9.056192 43 H 5.903012 6.547274 4.337604 3.297393 3.278519 44 H 7.040265 7.588244 4.827650 3.549641 4.575960 45 H 2.958118 3.167204 5.273989 6.444562 6.042562 46 H 5.128330 5.356749 5.470078 5.562501 3.285896 47 H 4.748142 4.752103 4.649757 4.787291 2.213101 48 H 8.430989 9.122489 6.099584 5.041635 7.498311 49 H 9.596996 10.363041 7.283801 6.049315 8.322162 11 12 13 14 15 11 N 0.000000 12 C 1.441635 0.000000 13 H 0.991854 2.107030 0.000000 14 C 8.809883 10.016918 8.329531 0.000000 15 C 8.414518 9.713817 8.009179 1.518455 0.000000 16 O 9.296045 10.611117 8.957482 2.375355 1.203432 17 N 7.199634 8.540952 6.781385 2.411651 1.346076 18 C 6.869521 8.261942 6.564839 3.790410 2.465635 19 P 5.831233 7.139011 5.769442 4.819734 3.689667 20 O 5.934723 7.232468 5.999516 6.165887 4.900402 21 O 6.472865 7.644387 6.493692 4.574185 3.637566 22 C 6.665494 8.104585 6.255033 4.753412 3.575169 23 C 7.902476 9.336532 7.378165 4.830534 3.773048 24 C 9.173291 10.609378 8.685312 4.787696 3.663950 25 C 7.978648 9.377286 7.332946 5.565961 4.784182 26 C 10.307331 11.736513 9.749657 5.485946 4.601636 27 C 9.260741 10.636064 8.567538 6.184917 5.543366 28 C 10.357312 11.759323 9.708221 6.153802 5.471384 29 H 6.612128 7.926354 6.108608 2.514228 2.023217 30 H 5.764020 6.624535 6.114411 10.604756 9.445726 31 H 2.492652 3.929991 2.156207 7.083971 6.457988 32 H 3.806061 4.896632 4.112713 6.688444 5.931861 33 H 3.001310 4.106083 3.034485 6.209307 5.803025 34 H 2.071772 1.082758 2.338359 10.010634 9.868781 35 H 2.068507 1.078787 2.918219 10.250689 9.923980 36 H 8.385396 9.573267 7.810825 1.083008 2.190456 37 H 5.789850 7.224983 5.295135 4.959768 4.025159 38 H 9.388090 10.817745 8.988339 4.585514 3.287965 39 H 7.156580 8.524714 6.466605 5.962231 5.271265 40 H 11.265711 12.697870 10.734996 5.807222 4.949075 41 H 9.499194 10.823334 8.744952 6.951438 6.447584 42 H 11.343846 12.732074 10.664694 6.898829 6.333668 43 H 6.679260 8.110163 6.383666 5.704882 4.419006 44 H 7.829477 9.214402 7.577971 4.019606 2.522071 45 H 2.095102 1.088971 2.668943 10.876443 10.508056 46 H 6.013778 7.097999 6.082134 9.793716 8.618576 47 H 5.910642 7.023321 6.140202 9.134097 7.884586 48 H 8.706968 9.831875 8.304331 1.090031 2.124582 49 H 9.876993 11.090720 9.377529 1.083657 2.114341 16 17 18 19 20 16 O 0.000000 17 N 2.255550 0.000000 18 C 2.848625 1.440098 0.000000 19 P 4.050211 2.741611 1.842982 0.000000 20 O 5.068098 3.936529 2.673430 1.482364 0.000000 21 O 3.893360 3.125712 2.743167 1.469020 2.606501 22 C 4.012829 2.446235 1.537274 2.810856 3.083235 23 C 4.101740 2.994902 2.584839 4.218805 4.506140 24 C 3.618456 3.361376 3.068635 4.831339 5.130426 25 C 5.269463 3.974412 3.779527 5.280867 5.538756 26 C 4.500295 4.504550 4.419784 6.207230 6.497997 27 C 5.918143 4.986044 4.946155 6.567953 6.828606 28 C 5.596348 5.214502 5.213743 6.970649 7.248655 29 H 3.121204 0.990998 2.078928 3.070890 4.309441 30 H 9.747116 8.242000 7.011515 6.123813 4.896708 31 H 7.281354 5.145793 4.654162 3.980686 4.062768 32 H 6.494513 4.908846 4.304542 2.635598 2.828805 33 H 6.636902 4.751094 4.595413 3.387115 4.057988 34 H 10.840283 8.743683 8.636226 7.625234 7.893060 35 H 10.764412 8.804967 8.492024 7.183066 7.254401 36 H 3.239053 2.579162 4.015527 5.077493 6.419554 37 H 4.703315 2.743005 2.168975 3.021445 3.382823 38 H 2.941593 3.196070 2.795733 4.471437 4.778489 39 H 5.911680 4.272473 4.056273 5.289708 5.515262 40 H 4.614655 5.104651 5.060482 6.832206 7.123596 41 H 6.906365 5.849322 5.864466 7.407165 7.652059 42 H 6.405558 6.192743 6.263027 8.036170 8.312524 43 H 4.673894 3.342963 2.108466 2.868604 2.588483 44 H 2.411028 2.034202 1.078636 2.368635 2.923507 45 H 11.386215 9.285483 8.911531 7.830820 7.763820 46 H 8.932253 7.399097 6.178261 5.740138 4.596530 47 H 8.087421 6.752516 5.436271 4.628261 3.290349 48 H 2.853645 2.917516 4.211098 4.847352 6.274807 49 H 2.528137 3.244727 4.538643 5.714607 6.994919 21 22 23 24 25 21 O 0.000000 22 C 4.063681 0.000000 23 C 5.320041 1.519356 0.000000 24 C 5.713746 2.562286 1.393704 0.000000 25 C 6.445155 2.514266 1.391755 2.380734 0.000000 26 C 7.051167 3.831766 2.419530 1.385304 2.750643 27 C 7.661251 3.805158 2.426358 2.763597 1.386321 28 C 7.932130 4.330144 2.811749 2.408212 2.400071 29 H 3.510663 2.689146 3.255761 3.896644 3.935359 30 H 7.251745 6.390802 7.498394 8.456841 7.820858 31 H 5.017149 4.223495 5.441008 6.724797 5.569485 32 H 2.960598 4.803626 6.305059 7.208716 7.035851 33 H 3.664251 4.988824 6.347622 7.381602 6.843480 34 H 8.058773 8.504343 9.661675 10.940987 9.629168 35 H 7.530274 8.494543 9.815034 11.029197 9.989808 36 H 5.029670 4.704891 4.717915 4.897237 5.205872 37 H 4.306031 1.088173 2.118796 3.398824 2.564729 38 H 5.181310 2.785719 2.145518 1.074994 3.364104 39 H 6.529071 2.690339 2.136052 3.361380 1.078622 40 H 7.540570 4.692551 3.388793 2.131963 3.828628 41 H 8.535561 4.650563 3.395664 3.842130 2.136538 42 H 8.964478 5.408283 3.889930 3.385793 3.380737 43 H 4.244476 1.083026 2.161064 3.031869 3.080898 44 H 3.002784 2.146489 2.823430 2.821848 4.180300 45 H 8.454622 8.606441 9.798205 11.105801 9.753268 46 H 7.074069 5.254970 6.142517 7.124388 6.318903 47 H 5.800449 4.929292 6.081869 6.920952 6.627508 48 H 4.299150 5.359769 5.672731 5.697221 6.463760 49 H 5.445153 5.440078 5.270996 4.969679 5.979524 26 27 28 29 30 26 C 0.000000 27 C 2.386360 0.000000 28 C 1.385984 1.383732 0.000000 29 H 4.946590 4.983861 5.424077 0.000000 30 H 9.541563 8.981859 9.788334 8.271741 0.000000 31 H 7.854829 6.892809 7.938700 4.652789 4.882229 32 H 8.555534 8.413408 9.100433 4.786674 5.358165 33 H 8.633643 8.181346 8.998343 4.290474 6.391351 34 H 12.020325 10.840307 11.985168 8.040531 7.614472 35 H 12.220758 11.292218 12.351205 8.258641 6.759082 36 H 5.523118 5.806245 5.956154 2.279813 10.551301 37 H 4.527942 3.944749 4.756762 2.582624 6.176479 38 H 2.123250 3.838237 3.371427 3.954144 8.522476 39 H 3.829209 2.131107 3.371158 4.022191 7.327938 40 H 1.078066 3.366404 2.139135 5.656481 10.335117 41 H 3.369176 1.078623 2.140601 5.713964 9.389742 42 H 2.144260 2.143472 1.078190 6.388497 10.734622 43 H 4.281775 4.320493 4.815282 3.665537 5.527911 44 H 4.157235 5.182999 5.181563 2.912423 7.403263 45 H 12.198484 10.980920 12.152314 8.685488 6.432062 46 H 8.092153 7.391704 8.220732 7.429028 1.756475 47 H 8.072084 7.822305 8.483909 6.920988 1.773073 48 H 6.494029 7.183563 7.202252 2.969955 10.807627 49 H 5.443523 6.387278 6.145920 3.465831 11.483763 31 32 33 34 35 31 H 0.000000 32 H 3.022945 0.000000 33 H 2.520627 1.752097 0.000000 34 H 4.415594 5.500906 4.410969 0.000000 35 H 4.453204 4.728572 4.145342 1.762099 0.000000 36 H 6.702502 6.725455 6.004433 9.488556 9.899560 37 H 3.342002 4.475157 4.368723 7.571451 7.697908 38 H 6.987718 7.010373 7.356275 11.190167 11.138781 39 H 4.818149 6.671481 6.343912 8.756966 9.201303 40 H 8.817441 9.296787 9.452448 12.989967 13.141737 41 H 7.233871 9.057935 8.700479 10.974843 11.557967 42 H 8.947187 10.174711 10.037984 12.928768 13.354018 43 H 4.246682 4.711275 5.216367 8.634812 8.456953 44 H 5.620901 4.991229 5.505810 9.632864 9.390223 45 H 4.387210 5.632313 5.008354 1.767924 1.760958 46 H 4.509622 5.604698 6.414172 7.959047 7.444265 47 H 4.431444 4.483866 5.685675 7.933988 7.140956 48 H 7.212456 6.460711 5.961292 9.801149 9.969636 49 H 8.097939 7.715828 7.289415 11.072770 11.333587 36 37 38 39 40 36 H 0.000000 37 H 4.699570 0.000000 38 H 4.927203 3.781285 0.000000 39 H 5.474480 2.303793 4.262847 0.000000 40 H 5.985769 5.479170 2.431118 4.907220 0.000000 41 H 6.448617 4.599978 4.916822 2.445170 4.265575 42 H 6.685896 5.812196 4.258853 4.264150 2.470825 43 H 5.737049 1.736214 3.134859 3.197939 5.085846 44 H 4.466634 3.048709 2.198569 4.667171 4.606874 45 H 10.412154 7.715729 11.364308 8.850910 13.184382 46 H 9.677796 5.059005 7.336979 5.840944 8.921851 47 H 9.184674 4.922658 6.877679 6.312382 8.805293 48 H 1.765883 5.510042 5.394541 6.772977 6.802040 49 H 1.770378 5.754776 4.736567 6.509076 5.586759 41 42 43 44 45 41 H 0.000000 42 H 2.475453 0.000000 43 H 5.139881 5.872666 0.000000 44 H 6.190301 6.185715 2.441273 0.000000 45 H 11.103537 13.104571 8.525263 9.850552 0.000000 46 H 7.753629 9.125057 4.381526 6.573011 6.964840 47 H 8.386774 9.466702 3.997168 5.718062 7.090956 48 H 7.945957 7.973014 6.245658 4.462723 10.754489 49 H 7.155338 6.763611 6.379964 4.575731 11.942367 46 47 48 49 46 H 0.000000 47 H 1.786781 0.000000 48 H 10.158275 9.364964 0.000000 49 H 10.604656 9.962803 1.773533 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903620 2.724629 -2.274068 2 6 0 3.200381 2.017333 -0.967723 3 8 0 3.879502 2.533038 -0.108453 4 7 0 2.644980 0.809452 -0.821903 5 6 0 2.827074 0.028532 0.367955 6 6 0 4.303569 -0.250740 0.663095 7 8 0 5.088381 -0.575893 -0.184700 8 6 0 2.118698 -1.317929 0.201750 9 8 0 0.732348 -1.145280 0.208797 10 1 0 2.010334 0.442827 -1.507706 11 7 0 4.625337 -0.208689 1.979072 12 6 0 5.949948 -0.510930 2.461116 13 1 0 3.937113 0.089194 2.628216 14 6 0 -3.687251 -3.100989 1.592416 15 6 0 -3.363271 -2.290198 0.350095 16 8 0 -4.014724 -2.405650 -0.655155 17 7 0 -2.301498 -1.472611 0.477010 18 6 0 -1.719799 -0.718847 -0.603430 19 15 0 -0.120126 -1.427089 -1.183104 20 8 0 0.415589 -0.485491 -2.194936 21 8 0 -0.219232 -2.879211 -1.381946 22 6 0 -1.592570 0.763528 -0.216658 23 6 0 -2.889030 1.449078 0.180401 24 6 0 -4.104961 1.206191 -0.455939 25 6 0 -2.877606 2.392051 1.203950 26 6 0 -5.254912 1.882298 -0.082365 27 6 0 -4.024536 3.074709 1.578672 28 6 0 -5.223684 2.821685 0.936226 29 1 0 -1.848024 -1.403218 1.355431 30 1 0 3.837243 2.970901 -2.763612 31 1 0 2.375867 0.542694 1.211856 32 1 0 2.449566 -1.782981 -0.717912 33 1 0 2.391737 -1.970808 1.023128 34 1 0 5.889376 -0.877299 3.478206 35 1 0 6.395505 -1.269304 1.836513 36 1 0 -3.387949 -2.619999 2.515440 37 1 0 -0.894339 0.878194 0.610049 38 1 0 -4.167270 0.473215 -1.239824 39 1 0 -1.951093 2.601549 1.714938 40 1 0 -6.182096 1.667819 -0.588878 41 1 0 -3.977402 3.800097 2.375552 42 1 0 -6.121578 3.343656 1.225753 43 1 0 -1.135864 1.253189 -1.067891 44 1 0 -2.391247 -0.806693 -1.443010 45 1 0 6.584160 0.374059 2.440452 46 1 0 2.391271 3.662067 -2.044824 47 1 0 2.294276 2.113571 -2.931016 48 1 0 -3.170806 -4.057643 1.513257 49 1 0 -4.757558 -3.270327 1.601393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2730915 0.1021126 0.0889547 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2636.8502619567 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.72645584 A.U. after 13 cycles Convg = 0.7676D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932334 0.004043147 -0.002674513 2 6 0.003313274 0.000956786 -0.002313390 3 8 -0.000501303 -0.000708474 0.000057307 4 7 -0.001826446 -0.002433356 0.002890790 5 6 0.000854625 -0.000104906 -0.000111506 6 6 0.001103052 -0.000640093 -0.001144368 7 8 0.000340326 0.000355678 -0.000945697 8 6 -0.002652765 0.002550702 0.000521972 9 8 0.005325132 -0.000336173 -0.000954679 10 1 -0.002578147 0.001734815 -0.001271536 11 7 -0.002564225 0.003701388 0.004221667 12 6 -0.000905896 -0.003149360 -0.004560766 13 1 0.000294440 -0.001894633 -0.002344621 14 6 -0.005538975 0.001956494 0.001655929 15 6 0.006288877 -0.004512494 0.000293018 16 8 -0.000688810 0.001131697 -0.000535220 17 7 -0.001607354 0.008392063 -0.000889079 18 6 -0.000207639 -0.003745865 -0.004032196 19 15 0.008344168 0.006799964 -0.004081495 20 8 -0.006202176 -0.009252423 0.002275655 21 8 -0.003934692 -0.001398091 0.001030071 22 6 -0.000947692 -0.000110655 0.001168769 23 6 -0.001077226 -0.000516735 -0.002097913 24 6 -0.001339704 -0.000377176 0.000579526 25 6 0.001225610 -0.001293518 -0.000049698 26 6 -0.000884908 0.000874898 -0.000040824 27 6 0.001243272 -0.000086545 -0.000755906 28 6 -0.000073892 0.000605238 -0.000836674 29 1 0.002537797 0.000169046 0.005208157 30 1 0.000333655 -0.000604217 0.000716670 31 1 0.001550682 -0.000683311 0.000830561 32 1 0.001548686 -0.001366438 0.001597326 33 1 0.000426714 0.000633011 0.000009338 34 1 0.000720743 0.000296711 0.000065721 35 1 -0.000297412 -0.000179833 0.000508180 36 1 0.000584120 -0.001231548 -0.000414303 37 1 -0.003025061 0.000169362 0.002884576 38 1 0.001071727 0.000077126 -0.000196205 39 1 -0.000903869 0.000908292 -0.000071105 40 1 0.000937033 -0.000891217 0.000245950 41 1 -0.001115073 0.000184321 0.000840318 42 1 0.000019288 -0.000883182 0.001078277 43 1 0.000190289 -0.000513106 -0.004410663 44 1 -0.001184049 0.000401945 0.001577629 45 1 0.000584227 0.001099014 0.002602350 46 1 -0.002002183 -0.000037127 0.005827734 47 1 0.000012984 -0.001711249 -0.003030886 48 1 0.000246354 0.001571059 -0.003478916 49 1 0.002030089 0.000048966 0.002554670 ------------------------------------------------------------------- Cartesian Forces: Max 0.009252423 RMS 0.002449705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009552176 RMS 0.001830575 Search for a local minimum. Step number 7 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 5 7 Trust test= 5.26D-01 RLast= 6.19D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00231 0.00290 0.00319 0.00353 0.00458 Eigenvalues --- 0.00466 0.00747 0.01063 0.01121 0.01230 Eigenvalues --- 0.01241 0.01330 0.01418 0.01521 0.01657 Eigenvalues --- 0.01913 0.01925 0.01963 0.01979 0.01999 Eigenvalues --- 0.02020 0.02051 0.02146 0.02156 0.02446 Eigenvalues --- 0.02557 0.02590 0.03622 0.03689 0.04416 Eigenvalues --- 0.04764 0.04818 0.05210 0.05297 0.05357 Eigenvalues --- 0.05814 0.05854 0.05973 0.06466 0.06920 Eigenvalues --- 0.06988 0.07485 0.07522 0.07585 0.07694 Eigenvalues --- 0.07735 0.09131 0.09716 0.11369 0.12128 Eigenvalues --- 0.13646 0.14148 0.15422 0.15964 0.15983 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16165 0.16260 0.16699 Eigenvalues --- 0.17047 0.18425 0.19178 0.19639 0.20039 Eigenvalues --- 0.21959 0.21998 0.22000 0.22007 0.22138 Eigenvalues --- 0.22203 0.23445 0.23520 0.24638 0.24916 Eigenvalues --- 0.24991 0.24998 0.25000 0.25066 0.25189 Eigenvalues --- 0.25558 0.26026 0.27099 0.28766 0.29129 Eigenvalues --- 0.29390 0.30067 0.30133 0.32671 0.32694 Eigenvalues --- 0.33679 0.33724 0.34834 0.34842 0.34880 Eigenvalues --- 0.34892 0.35187 0.35503 0.38597 0.39259 Eigenvalues --- 0.40112 0.41930 0.42916 0.44750 0.46074 Eigenvalues --- 0.46451 0.47004 0.50017 0.50043 0.50050 Eigenvalues --- 0.50052 0.50056 0.50059 0.50064 0.50064 Eigenvalues --- 0.50100 0.50408 0.51726 0.51884 0.53330 Eigenvalues --- 0.56281 0.57094 0.58643 0.58836 0.58928 Eigenvalues --- 0.74815 0.87481 0.88634 0.89599 1.00521 Eigenvalues --- 1.091661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72373596D-03. Quartic linear search produced a step of -0.04976. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.08915230 RMS(Int)= 0.00097873 Iteration 2 RMS(Cart)= 0.00276556 RMS(Int)= 0.00005699 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00005698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86271 -0.00031 -0.00067 -0.00043 -0.00110 2.86162 R2 2.04576 0.00070 0.00017 0.00096 0.00112 2.04688 R3 2.06477 -0.00598 0.00133 -0.00565 -0.00432 2.06045 R4 2.04952 -0.00184 0.00085 -0.00202 -0.00117 2.04835 R5 2.28766 -0.00017 -0.00029 0.00028 -0.00001 2.28765 R6 2.52737 -0.00038 -0.00024 -0.00042 -0.00065 2.52672 R7 2.71145 0.00120 0.00020 0.00029 0.00049 2.71194 R8 1.89681 0.00292 0.00102 0.00293 0.00395 1.90076 R9 2.89390 -0.00098 0.00008 -0.00163 -0.00155 2.89235 R10 2.89219 0.00017 0.00047 0.00433 0.00479 2.89699 R11 2.05287 0.00013 0.00004 0.00024 0.00028 2.05316 R12 2.26799 -0.00095 -0.00045 -0.00048 -0.00094 2.26706 R13 2.56133 -0.00217 -0.00025 -0.00151 -0.00176 2.55957 R14 2.64009 -0.00110 0.00151 0.00067 0.00219 2.64228 R15 2.04538 0.00031 -0.00020 0.00054 0.00033 2.04572 R16 2.04882 0.00052 -0.00014 0.00078 0.00064 2.04945 R17 3.13006 0.00358 -0.00193 0.00666 0.00473 3.13479 R18 2.72429 0.00039 -0.00071 0.00077 0.00007 2.72436 R19 1.87433 0.00030 0.00019 0.00028 0.00047 1.87481 R20 2.04612 0.00077 0.00036 0.00079 0.00115 2.04726 R21 2.03861 0.00061 0.00016 0.00055 0.00072 2.03933 R22 2.05786 -0.00204 0.00047 -0.00196 -0.00149 2.05637 R23 2.86946 -0.00004 -0.00105 0.00037 -0.00068 2.86878 R24 2.04659 0.00085 0.00045 0.00101 0.00147 2.04805 R25 2.05986 -0.00354 0.00090 -0.00377 -0.00288 2.05698 R26 2.04782 -0.00137 0.00072 -0.00142 -0.00070 2.04711 R27 2.27416 0.00095 -0.00079 0.00085 0.00006 2.27422 R28 2.54371 -0.00208 0.00130 -0.00263 -0.00133 2.54239 R29 2.72139 0.00921 -0.00120 0.00300 0.00181 2.72320 R30 1.87272 0.00280 0.00073 0.00254 0.00327 1.87598 R31 3.48273 0.00129 0.00073 0.00222 0.00295 3.48568 R32 2.90503 0.00058 0.00421 -0.00104 0.00317 2.90820 R33 2.03833 0.00104 0.00021 0.00117 0.00138 2.03971 R34 2.80126 0.00955 0.00133 0.00721 0.00854 2.80980 R35 2.77605 0.00117 0.00141 -0.00013 0.00128 2.77732 R36 2.87117 0.00019 0.00041 0.00020 0.00062 2.87178 R37 2.05635 -0.00256 0.00075 -0.00268 -0.00193 2.05442 R38 2.04662 0.00102 -0.00012 0.00148 0.00136 2.04798 R39 2.63372 -0.00044 0.00012 -0.00065 -0.00053 2.63319 R40 2.63004 0.00010 -0.00018 0.00022 0.00004 2.63007 R41 2.61785 -0.00037 -0.00038 -0.00046 -0.00083 2.61701 R42 2.03144 -0.00093 0.00075 -0.00099 -0.00024 2.03120 R43 2.61977 -0.00018 -0.00011 -0.00045 -0.00057 2.61920 R44 2.03830 -0.00127 0.00064 -0.00129 -0.00065 2.03765 R45 2.61913 0.00009 0.00005 -0.00007 -0.00002 2.61911 R46 2.03725 -0.00131 0.00066 -0.00134 -0.00068 2.03657 R47 2.61487 0.00011 -0.00020 0.00018 -0.00002 2.61485 R48 2.03830 -0.00140 0.00067 -0.00144 -0.00077 2.03753 R49 2.03748 -0.00139 0.00069 -0.00143 -0.00075 2.03674 A1 1.90416 -0.00168 -0.00095 -0.00374 -0.00464 1.89952 A2 1.88758 0.00093 0.00027 0.00209 0.00235 1.88993 A3 1.94910 0.00388 0.00443 0.00642 0.01088 1.95999 A4 1.87979 0.00016 -0.00094 0.00099 0.00006 1.87984 A5 1.91643 -0.00077 0.00094 -0.00284 -0.00182 1.91461 A6 1.92519 -0.00263 -0.00409 -0.00304 -0.00716 1.91804 A7 2.12127 -0.00010 -0.00150 0.00044 -0.00108 2.12019 A8 2.02011 -0.00128 0.00033 -0.00366 -0.00334 2.01676 A9 2.14160 0.00138 0.00117 0.00343 0.00458 2.14619 A10 2.12852 -0.00175 -0.00026 -0.00623 -0.00668 2.12184 A11 2.11525 0.00012 -0.00049 -0.00104 -0.00172 2.11353 A12 2.03536 0.00151 0.00094 0.00368 0.00442 2.03978 A13 1.96215 0.00044 -0.00058 -0.00205 -0.00264 1.95951 A14 1.90712 -0.00260 0.00096 0.00211 0.00307 1.91019 A15 1.91123 0.00034 -0.00111 -0.00146 -0.00257 1.90865 A16 1.88257 0.00202 -0.00004 0.00371 0.00368 1.88624 A17 1.91459 -0.00081 0.00021 -0.00274 -0.00253 1.91206 A18 1.88442 0.00063 0.00062 0.00063 0.00125 1.88567 A19 2.14569 -0.00082 -0.00030 -0.00071 -0.00101 2.14468 A20 1.99364 0.00123 0.00019 0.00212 0.00230 1.99594 A21 2.14007 -0.00037 0.00018 -0.00109 -0.00091 2.13916 A22 1.92839 -0.00500 0.00086 -0.00043 0.00043 1.92882 A23 1.90581 -0.00086 0.00035 -0.00166 -0.00131 1.90450 A24 1.90810 0.00263 -0.00012 -0.00040 -0.00052 1.90758 A25 1.93984 0.00215 -0.00037 0.00530 0.00493 1.94477 A26 1.89705 0.00204 -0.00090 0.00115 0.00026 1.89731 A27 1.88388 -0.00081 0.00014 -0.00410 -0.00396 1.87992 A28 2.07768 -0.00703 0.00006 -0.00197 -0.00191 2.07577 A29 2.13681 -0.00062 -0.00008 -0.00165 -0.00190 2.13491 A30 2.07149 0.00028 0.00014 -0.00020 -0.00023 2.07126 A31 2.07336 0.00027 0.00001 -0.00016 -0.00033 2.07304 A32 1.91095 -0.00045 0.00032 -0.00162 -0.00130 1.90965 A33 1.91057 -0.00057 0.00019 -0.00212 -0.00192 1.90865 A34 1.93734 0.00312 0.00177 0.00717 0.00895 1.94629 A35 1.90616 -0.00003 -0.00127 0.00017 -0.00110 1.90506 A36 1.90222 -0.00106 -0.00065 -0.00165 -0.00229 1.89993 A37 1.89629 -0.00105 -0.00047 -0.00203 -0.00248 1.89381 A38 1.98360 -0.00243 -0.00086 -0.00593 -0.00676 1.97684 A39 1.88401 0.00138 0.00181 0.00131 0.00314 1.88715 A40 1.87648 0.00418 0.00457 0.00822 0.01285 1.88934 A41 1.89730 -0.00022 -0.00256 0.00029 -0.00228 1.89503 A42 1.91272 -0.00045 0.00033 -0.00085 -0.00045 1.91227 A43 1.90859 -0.00250 -0.00365 -0.00301 -0.00661 1.90198 A44 2.11378 -0.00195 0.00086 -0.00420 -0.00334 2.11043 A45 1.99926 0.00216 -0.00081 0.00430 0.00349 2.00275 A46 2.17005 -0.00021 -0.00005 -0.00004 -0.00009 2.16996 A47 2.17219 0.00134 0.00147 0.00169 0.00313 2.17532 A48 2.07951 -0.00225 -0.00242 -0.00459 -0.00703 2.07248 A49 2.03034 0.00084 0.00099 0.00207 0.00303 2.03337 A50 1.96648 -0.00393 0.00298 -0.01780 -0.01481 1.95167 A51 1.92771 0.00458 0.00210 0.00795 0.00992 1.93763 A52 1.86492 -0.00046 0.00503 -0.00940 -0.00447 1.86045 A53 1.95829 -0.00091 -0.00247 0.00174 -0.00048 1.95780 A54 1.83817 0.00162 -0.00141 0.00732 0.00642 1.84459 A55 1.90275 -0.00102 -0.00720 0.01050 0.00346 1.90621 A56 1.68809 0.00044 0.00058 0.00199 0.00258 1.69068 A57 1.85410 -0.00068 0.00220 0.00401 0.00624 1.86035 A58 1.89299 0.00132 0.00230 0.00011 0.00240 1.89539 A59 1.85904 0.00669 0.00369 0.01202 0.01574 1.87479 A60 1.94323 -0.00087 -0.00217 -0.00168 -0.00384 1.93940 A61 2.16504 -0.00556 -0.00524 -0.01284 -0.01807 2.14697 A62 2.01554 0.00190 0.00035 0.00462 0.00497 2.02051 A63 1.92395 -0.00377 -0.00190 -0.00932 -0.01121 1.91274 A64 1.84744 0.00338 0.00156 0.01151 0.01310 1.86054 A65 1.87699 0.00227 0.00130 0.00674 0.00804 1.88504 A66 1.94038 -0.00406 -0.00258 -0.01087 -0.01348 1.92691 A67 1.85344 0.00000 0.00134 -0.00377 -0.00241 1.85103 A68 2.14897 -0.00107 -0.00091 -0.00143 -0.00234 2.14663 A69 2.08393 0.00033 0.00051 0.00016 0.00068 2.08460 A70 2.04995 0.00073 0.00042 0.00116 0.00158 2.05152 A71 2.11302 -0.00028 -0.00016 -0.00056 -0.00073 2.11229 A72 2.09709 -0.00014 -0.00009 -0.00035 -0.00044 2.09666 A73 2.07294 0.00042 0.00026 0.00083 0.00108 2.07402 A74 2.12426 -0.00049 -0.00035 -0.00075 -0.00110 2.12316 A75 2.07951 0.00019 -0.00013 0.00054 0.00041 2.07992 A76 2.07940 0.00030 0.00048 0.00022 0.00070 2.08009 A77 2.10630 -0.00015 -0.00019 -0.00015 -0.00035 2.10596 A78 2.08304 0.00000 0.00029 -0.00036 -0.00007 2.08297 A79 2.09383 0.00015 -0.00009 0.00051 0.00042 2.09425 A80 2.09603 -0.00015 0.00000 -0.00022 -0.00023 2.09581 A81 2.08829 0.00020 0.00039 0.00007 0.00045 2.08874 A82 2.09885 -0.00005 -0.00038 0.00016 -0.00022 2.09863 A83 2.07679 0.00033 0.00030 0.00053 0.00083 2.07761 A84 2.10216 -0.00010 -0.00003 -0.00019 -0.00023 2.10193 A85 2.10423 -0.00023 -0.00026 -0.00034 -0.00060 2.10363 D1 1.00623 -0.00032 -0.00187 0.00154 -0.00030 1.00593 D2 -2.15687 0.00012 -0.00151 0.01227 0.01078 -2.14609 D3 -1.03378 -0.00012 -0.00040 0.00124 0.00086 -1.03293 D4 2.08630 0.00033 -0.00004 0.01197 0.01193 2.09824 D5 3.12791 0.00009 0.00175 -0.00040 0.00132 3.12923 D6 -0.03519 0.00054 0.00211 0.01033 0.01240 -0.02279 D7 -3.13034 0.00062 -0.00084 0.01591 0.01501 -3.11534 D8 -0.08873 -0.00076 0.00277 -0.02803 -0.02521 -0.11394 D9 -0.01054 0.00105 -0.00050 0.02674 0.02619 0.01565 D10 3.03108 -0.00033 0.00311 -0.01720 -0.01402 3.01705 D11 -1.01090 -0.00038 0.00404 -0.03440 -0.03039 -1.04129 D12 -3.10044 -0.00145 0.00381 -0.03918 -0.03540 -3.13583 D13 1.12203 -0.00088 0.00316 -0.04032 -0.03720 1.08483 D14 2.22635 0.00101 0.00061 0.00786 0.00850 2.23485 D15 0.13681 -0.00006 0.00038 0.00308 0.00350 0.14030 D16 -1.92391 0.00051 -0.00027 0.00194 0.00169 -1.92222 D17 -0.75921 0.00026 0.00143 -0.03940 -0.03796 -0.79717 D18 2.47373 -0.00013 0.00052 -0.04322 -0.04270 2.43103 D19 1.34455 -0.00136 0.00225 -0.03556 -0.03331 1.31124 D20 -1.70570 -0.00174 0.00133 -0.03938 -0.03804 -1.74374 D21 -2.89023 0.00010 0.00308 -0.03419 -0.03111 -2.92134 D22 0.34271 -0.00029 0.00217 -0.03801 -0.03585 0.30686 D23 -1.21921 0.00221 -0.00319 0.07857 0.07539 -1.14382 D24 0.91946 0.00107 -0.00284 0.08381 0.08097 1.00043 D25 2.97693 0.00112 -0.00253 0.07766 0.07514 3.05207 D26 2.92605 0.00199 -0.00304 0.07749 0.07446 3.00050 D27 -1.21847 0.00085 -0.00269 0.08273 0.08003 -1.13844 D28 0.83900 0.00090 -0.00238 0.07659 0.07420 0.91320 D29 0.85822 0.00152 -0.00361 0.07837 0.07476 0.93298 D30 2.99689 0.00038 -0.00326 0.08361 0.08034 3.07723 D31 -1.22882 0.00042 -0.00295 0.07746 0.07451 -1.15432 D32 3.08575 0.00008 0.00129 0.00385 0.00514 3.09089 D33 -0.11586 -0.00134 0.00381 -0.03553 -0.03172 -0.14758 D34 0.03517 -0.00028 0.00040 0.00003 0.00043 0.03560 D35 3.11674 -0.00169 0.00292 -0.03935 -0.03643 3.08031 D36 1.95799 -0.00329 0.00063 -0.00354 -0.00292 1.95507 D37 -0.16064 -0.00025 -0.00016 -0.00472 -0.00489 -0.16553 D38 -2.23150 -0.00181 0.00043 -0.00357 -0.00313 -2.23463 D39 -2.95748 -0.00216 -0.00204 -0.00188 -0.00391 -2.96140 D40 -1.04781 0.00496 0.00277 0.01254 0.01529 -1.03252 D41 1.31526 -0.00177 -0.00059 -0.00093 -0.00151 1.31375 D42 -2.67139 -0.00043 0.00199 -0.02106 -0.01908 -2.69047 D43 -0.58232 -0.00108 0.00074 -0.02313 -0.02237 -0.60469 D44 1.51093 -0.00080 0.00143 -0.02250 -0.02107 1.48986 D45 0.53028 0.00099 -0.00053 0.01836 0.01782 0.54810 D46 2.61935 0.00033 -0.00178 0.01630 0.01452 2.63387 D47 -1.57059 0.00062 -0.00109 0.01692 0.01583 -1.55476 D48 -2.66497 -0.00043 -0.00150 0.00172 0.00024 -2.66473 D49 0.49094 -0.00070 -0.00267 -0.00233 -0.00497 0.48597 D50 1.51234 0.00042 0.00103 0.00420 0.00521 1.51755 D51 -1.61493 0.00015 -0.00014 0.00016 0.00000 -1.61493 D52 -0.54492 0.00040 0.00175 0.00266 0.00440 -0.54052 D53 2.61100 0.00013 0.00058 -0.00138 -0.00081 2.61019 D54 3.01927 -0.00104 0.00383 -0.01910 -0.01522 3.00405 D55 -0.06883 0.00052 0.00197 0.00004 0.00197 -0.06686 D56 -0.10747 -0.00131 0.00262 -0.02326 -0.02060 -0.12807 D57 3.08762 0.00026 0.00077 -0.00412 -0.00341 3.08421 D58 -1.84157 -0.00084 0.00009 -0.00539 -0.00529 -1.84686 D59 2.23627 -0.00024 -0.00082 -0.00029 -0.00104 2.23523 D60 0.16896 -0.00125 0.00369 -0.01169 -0.00799 0.16097 D61 1.24789 -0.00245 0.00186 -0.02423 -0.02241 1.22548 D62 -0.95745 -0.00185 0.00096 -0.01912 -0.01816 -0.97562 D63 -3.02477 -0.00286 0.00547 -0.03053 -0.02511 -3.04987 D64 -1.14486 -0.00127 0.00172 0.00330 0.00497 -1.13988 D65 -3.05038 -0.00222 -0.00189 -0.00443 -0.00635 -3.05674 D66 0.82477 0.00015 0.00388 0.00388 0.00773 0.83250 D67 1.04399 0.00103 0.00494 0.00119 0.00615 1.05014 D68 -0.86154 0.00008 0.00133 -0.00654 -0.00518 -0.86672 D69 3.01362 0.00245 0.00710 0.00177 0.00891 3.02253 D70 3.11174 0.00031 -0.00521 0.01925 0.01403 3.12577 D71 1.20621 -0.00064 -0.00883 0.01152 0.00270 1.20891 D72 -1.20182 0.00173 -0.00305 0.01982 0.01679 -1.18503 D73 -1.00297 -0.00199 -0.00179 0.01506 0.01326 -0.98972 D74 1.12826 -0.00057 -0.00133 0.02002 0.01865 1.14691 D75 3.12551 -0.00057 0.00012 0.01729 0.01735 -3.14033 D76 3.07030 0.00031 -0.00549 0.03107 0.02548 3.09578 D77 -1.08166 0.00173 -0.00502 0.03603 0.03088 -1.05078 D78 0.91559 0.00173 -0.00358 0.03330 0.02958 0.94517 D79 1.04110 -0.00050 0.00101 0.01450 0.01569 1.05679 D80 -3.11085 0.00091 0.00147 0.01945 0.02108 -3.08977 D81 -1.11360 0.00091 0.00292 0.01672 0.01978 -1.09382 D82 -0.67491 -0.00143 -0.00003 -0.00274 -0.00275 -0.67766 D83 2.49532 -0.00141 -0.00101 0.00183 0.00084 2.49616 D84 -2.83106 0.00040 0.00119 0.00097 0.00216 -2.82890 D85 0.33917 0.00043 0.00021 0.00554 0.00574 0.34492 D86 1.43002 0.00127 0.00028 0.00741 0.00767 1.43768 D87 -1.68294 0.00129 -0.00070 0.01199 0.01126 -1.67168 D88 -3.11098 0.00004 -0.00099 0.00433 0.00333 -3.10765 D89 0.04823 0.00027 -0.00170 0.01014 0.00842 0.05666 D90 0.00250 0.00001 -0.00003 -0.00017 -0.00020 0.00230 D91 -3.12147 0.00023 -0.00074 0.00563 0.00489 -3.11659 D92 3.10819 -0.00006 0.00111 -0.00444 -0.00334 3.10484 D93 -0.02681 -0.00012 0.00098 -0.00535 -0.00438 -0.03119 D94 -0.00638 0.00000 0.00019 -0.00008 0.00012 -0.00627 D95 -3.14138 -0.00007 0.00007 -0.00099 -0.00092 3.14089 D96 0.00144 0.00003 -0.00014 0.00099 0.00085 0.00229 D97 -3.13434 0.00003 -0.00032 0.00128 0.00097 -3.13337 D98 3.12565 -0.00020 0.00056 -0.00474 -0.00419 3.12146 D99 -0.01013 -0.00020 0.00038 -0.00445 -0.00407 -0.01420 D100 0.00634 -0.00004 -0.00019 -0.00048 -0.00068 0.00566 D101 -3.13972 -0.00001 -0.00008 0.00003 -0.00005 -3.13977 D102 3.14133 0.00002 -0.00006 0.00043 0.00036 -3.14149 D103 -0.00472 0.00006 0.00005 0.00094 0.00099 -0.00374 D104 -0.00162 -0.00008 0.00014 -0.00153 -0.00139 -0.00301 D105 -3.13857 -0.00004 -0.00003 -0.00069 -0.00071 -3.13928 D106 3.13412 -0.00008 0.00032 -0.00183 -0.00151 3.13262 D107 -0.00283 -0.00004 0.00015 -0.00098 -0.00083 -0.00366 D108 -0.00219 0.00008 0.00002 0.00127 0.00129 -0.00089 D109 3.13476 0.00004 0.00019 0.00043 0.00062 3.13538 D110 -3.13929 0.00004 -0.00010 0.00076 0.00066 -3.13863 D111 -0.00235 0.00000 0.00007 -0.00009 -0.00001 -0.00236 Item Value Threshold Converged? Maximum Force 0.009552 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.353463 0.001800 NO RMS Displacement 0.089685 0.001200 NO Predicted change in Energy=-2.177764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083155 -4.095053 -1.532185 2 6 0 0.174675 -3.647930 -0.817301 3 8 0 1.244840 -4.170529 -1.034390 4 7 0 0.019074 -2.640644 0.048118 5 6 0 1.130793 -2.093718 0.772307 6 6 0 1.826937 -3.141353 1.644358 7 8 0 1.226868 -3.909410 2.343804 8 6 0 0.639238 -0.965044 1.685881 9 8 0 0.157758 0.105599 0.926301 10 1 0 -0.858974 -2.156822 0.129736 11 7 0 3.178994 -3.060618 1.642533 12 6 0 4.003780 -3.923126 2.451373 13 1 0 3.618094 -2.442103 1.003076 14 6 0 -0.256026 5.081716 0.680605 15 6 0 -1.246644 4.040498 0.191577 16 8 0 -2.418570 4.297768 0.098154 17 7 0 -0.706459 2.844446 -0.104547 18 6 0 -1.463120 1.661756 -0.429118 19 15 0 -1.465308 0.446802 0.958765 20 8 0 -2.165511 -0.774435 0.480099 21 8 0 -1.781039 1.102193 2.235786 22 6 0 -0.972444 1.037009 -1.747188 23 6 0 -0.996572 1.951277 -2.960846 24 6 0 -2.020982 2.864346 -3.202742 25 6 0 0.022436 1.862333 -3.904642 26 6 0 -2.022199 3.650175 -4.343057 27 6 0 0.023337 2.643288 -5.049703 28 6 0 -1.002062 3.544587 -5.275308 29 1 0 0.278658 2.737488 -0.044468 30 1 0 -1.237033 -5.150261 -1.342178 31 1 0 1.845109 -1.671793 0.070753 32 1 0 -0.122535 -1.352847 2.350124 33 1 0 1.463269 -0.614654 2.297756 34 1 0 4.945956 -3.430017 2.658322 35 1 0 3.499834 -4.129130 3.383145 36 1 0 0.746724 4.931631 0.297779 37 1 0 0.043899 0.672114 -1.621513 38 1 0 -2.816783 2.983672 -2.490142 39 1 0 0.828726 1.164779 -3.743393 40 1 0 -2.824100 4.353031 -4.499256 41 1 0 0.828139 2.547196 -5.760762 42 1 0 -1.005611 4.159525 -6.160453 43 1 0 -1.586013 0.160923 -1.921864 44 1 0 -2.489663 1.974609 -0.544733 45 1 0 4.204005 -4.868283 1.950641 46 1 0 -0.930010 -3.970051 -2.604460 47 1 0 -1.956441 -3.535832 -1.216631 48 1 0 -0.223060 5.033585 1.767550 49 1 0 -0.615829 6.058908 0.382038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514304 0.000000 3 O 2.381818 1.210574 0.000000 4 N 2.414036 1.337081 2.239391 0.000000 5 C 3.770622 2.420039 2.755050 1.435095 0.000000 6 C 4.412324 3.007716 2.928093 2.463141 1.530565 7 O 4.515967 3.341866 3.388318 2.887682 2.403242 8 C 4.808279 3.698596 4.247559 2.423738 1.533020 9 O 5.022897 4.138769 4.828180 2.886571 2.409877 10 H 2.563002 2.046635 3.136278 1.005840 2.091901 11 N 5.414314 3.927040 3.484073 3.564215 2.426379 12 C 6.463373 5.042024 4.452359 4.826829 3.797374 13 H 5.591201 4.077367 3.573662 3.728848 2.522160 14 C 9.475953 8.867691 9.528790 7.753100 7.308798 15 C 8.317769 7.883521 8.667840 6.801491 6.604397 16 O 8.653369 8.408157 9.295982 7.354330 7.341904 17 N 7.094836 6.590551 7.340439 5.534972 5.341332 18 C 5.873839 5.570083 6.458711 4.575511 4.719681 19 P 5.194163 4.755080 5.712908 3.544713 3.637135 20 O 4.030793 3.926410 5.045555 2.905470 3.562515 21 O 6.457245 5.975770 6.903013 4.694159 4.564470 22 C 5.137756 4.912151 5.704637 4.210862 4.535737 23 C 6.213427 6.108824 6.797917 5.583112 5.901195 24 C 7.218277 7.274681 8.053373 6.710800 7.093455 25 C 6.507022 6.318057 6.791763 5.991754 6.225162 26 C 8.292850 8.397592 9.098584 7.938741 8.312678 27 C 7.681308 7.583901 8.002682 7.342188 7.586928 28 C 8.507740 8.543467 9.086087 8.224273 8.538922 29 H 7.124006 6.432857 7.045151 5.385189 4.973310 30 H 1.083164 2.127303 2.685945 3.131917 4.406824 31 H 4.125085 2.735709 2.797382 2.067266 1.086484 32 H 4.849207 3.922795 4.611288 2.641535 2.146911 33 H 5.767660 4.534845 4.878028 3.354282 2.150620 34 H 7.372435 5.906993 5.280411 5.631203 4.460742 35 H 6.720522 5.378845 4.959972 5.045165 4.070839 36 H 9.390328 8.670612 9.212606 7.611252 7.051824 37 H 4.899399 4.396208 5.023760 3.709805 3.815959 38 H 7.350612 7.464942 8.354555 6.791007 7.211575 39 H 6.017521 5.670270 5.998113 5.432526 5.576791 40 H 9.121652 9.304022 10.060450 8.813270 9.219063 41 H 8.102677 7.952635 8.224358 7.830156 8.019393 42 H 9.463875 9.534081 10.036476 9.264913 9.577600 43 H 4.303260 4.339060 5.250030 3.782315 4.441058 44 H 6.308259 6.227836 7.207565 5.286378 5.602998 45 H 6.378246 5.038478 4.260742 5.108387 4.304801 46 H 1.090345 2.125566 2.689849 3.115164 4.378366 47 H 1.083943 2.171102 3.268677 2.510698 3.945450 48 H 9.744744 9.066882 9.732487 7.868219 7.322696 49 H 10.343383 9.812544 10.493319 8.729078 8.346755 6 7 8 9 10 6 C 0.000000 7 O 1.199674 0.000000 8 C 2.479652 3.073672 0.000000 9 O 3.720815 4.390058 1.398235 0.000000 10 H 3.236897 3.510612 2.467096 2.605150 0.000000 11 N 1.354466 2.241210 3.292972 4.434612 4.405744 12 C 2.449711 2.779028 4.544928 5.774803 5.670644 13 H 2.026927 3.109421 3.394334 4.297744 4.570366 14 C 8.537355 9.263128 6.194787 4.999332 7.284465 15 C 7.945846 8.599499 5.553823 4.242122 6.209741 16 O 8.703770 9.256885 6.290331 4.989747 6.640412 17 N 6.731015 7.439539 4.419134 3.051361 5.009075 18 C 6.180100 6.779603 3.974067 2.624125 3.906257 19 P 4.917701 5.304972 2.636498 1.658860 2.798891 20 O 4.785128 4.980933 3.058899 2.524111 1.934111 21 O 5.601336 5.845967 3.230109 2.543007 3.988336 22 C 6.066122 6.785296 4.288554 3.048347 3.706248 23 C 7.423948 8.211617 5.724760 4.455212 5.142675 24 C 8.623764 9.337906 6.755712 5.422785 6.137411 25 C 7.686645 8.591085 6.295113 5.142221 5.762525 26 C 9.838183 10.602729 8.045594 6.714340 7.421602 27 C 9.029147 9.952401 7.665995 6.493886 7.116608 28 C 10.029298 10.889493 8.455104 7.185525 7.857547 29 H 6.309523 7.126303 4.102788 2.807819 5.027805 30 H 4.726841 4.604019 5.495960 5.891987 3.357103 31 H 2.153177 3.248986 2.135944 2.595812 2.747871 32 H 2.738120 2.890837 1.082547 2.057402 2.473629 33 H 2.635032 3.303546 1.084524 2.025837 3.531488 34 H 3.292374 3.763025 5.056634 6.198977 6.458482 35 H 2.607233 2.508960 4.590768 5.927772 5.785661 36 H 8.255496 9.087396 6.058808 4.902296 7.269984 37 H 5.328009 6.173615 3.738124 2.612520 3.447453 38 H 8.727781 9.339846 6.706386 5.366869 6.092738 39 H 6.969008 7.934726 5.835158 4.835091 5.374244 40 H 10.749044 11.467595 8.861859 7.507917 8.226024 41 H 9.391112 10.369703 8.235533 7.150358 7.724772 42 H 11.056275 11.933736 9.514814 8.246807 8.915392 43 H 5.938956 6.532674 4.385815 3.340036 3.179558 44 H 7.042601 7.535113 4.838101 3.558929 4.492525 45 H 2.954072 3.152358 5.292724 6.493141 6.025070 46 H 5.132246 5.398251 5.468055 5.500948 3.281565 47 H 4.759708 4.790586 4.665948 4.724617 2.217838 48 H 8.428955 9.078078 6.060840 5.013758 7.401944 49 H 9.602363 10.325280 7.253351 6.027980 8.223199 11 12 13 14 15 11 N 0.000000 12 C 1.441671 0.000000 13 H 0.992106 2.107070 0.000000 14 C 8.889447 10.117744 8.468804 0.000000 15 C 8.492196 9.802701 8.145448 1.518094 0.000000 16 O 9.373562 10.694265 9.093187 2.372851 1.203464 17 N 7.281402 8.632445 6.919262 2.413448 1.345374 18 C 6.938427 8.329173 6.686671 3.792715 2.467902 19 P 5.859955 7.157868 5.847111 4.798142 3.681174 20 O 5.928036 7.201411 6.041913 6.162860 4.910310 21 O 6.502528 7.665796 6.575123 4.536613 3.619117 22 C 6.746494 8.184965 6.382884 4.771488 3.585379 23 C 7.984080 9.423601 7.503973 4.858830 3.790138 24 C 9.253196 10.692828 8.811725 4.807514 3.674824 25 C 8.060425 9.472146 7.452692 5.609497 4.809779 26 C 10.388187 11.825040 9.874710 5.514151 4.617005 27 C 9.342308 10.734424 8.684447 6.233812 5.571002 28 C 10.438701 11.854399 9.828754 6.196147 5.494777 29 H 6.698951 8.029292 6.251187 2.511379 2.019926 30 H 5.725068 6.585060 6.033788 10.476039 9.317862 31 H 2.485674 3.923737 2.146178 7.099054 6.496446 32 H 3.783815 4.862412 4.122295 6.648964 5.917020 33 H 3.058720 4.174180 3.107899 6.166019 5.783604 34 H 2.071338 1.083366 2.340733 10.169640 10.012079 35 H 2.067459 1.079166 2.919721 10.307758 9.972862 36 H 8.461699 9.677453 7.944442 1.083784 2.186073 37 H 5.866524 7.306524 5.418642 4.983402 4.037178 38 H 9.463709 10.892314 9.113136 4.583984 3.282352 39 H 7.237813 8.622231 6.581728 6.007566 5.297255 40 H 11.345523 12.783816 10.860542 5.827259 4.958825 41 H 9.580337 10.926524 8.855871 7.006456 6.478041 42 H 11.424883 12.829138 10.783148 6.943514 6.357715 43 H 6.766723 8.188433 6.512584 5.723278 4.430904 44 H 7.891217 9.269559 7.694657 4.018047 2.520941 45 H 2.100769 1.088184 2.669741 10.977583 10.591046 46 H 5.978957 7.064413 6.002849 9.652999 8.490404 47 H 5.896892 7.009171 6.099080 8.986270 7.738710 48 H 8.780986 9.927560 8.439478 1.088509 2.125473 49 H 9.957674 11.192137 9.517299 1.083284 2.123248 16 17 18 19 20 16 O 0.000000 17 N 2.254896 0.000000 18 C 2.852974 1.441054 0.000000 19 P 4.059470 2.730418 1.844543 0.000000 20 O 5.092855 3.945497 2.693521 1.486885 0.000000 21 O 3.897129 3.109233 2.741514 1.469696 2.598459 22 C 4.016108 2.456796 1.538954 2.813084 3.108946 23 C 4.109207 3.006719 2.590586 4.224513 4.542690 24 C 3.620593 3.365588 3.074154 4.844733 5.179280 25 C 5.283203 3.992061 3.785019 5.279189 5.564676 26 C 4.505646 4.510580 4.425527 6.219408 6.546797 27 C 5.933014 5.002763 4.952046 6.568280 6.859344 28 C 5.607841 5.226313 5.219500 6.976714 7.289189 29 H 3.119272 0.992726 2.083014 3.048793 4.310770 30 H 9.629945 8.107316 6.876654 6.055870 4.830178 31 H 7.335896 5.190149 4.723007 4.029376 4.130120 32 H 6.501738 4.897310 4.313837 2.641526 2.829365 33 H 6.636175 4.737527 4.602352 3.390598 4.061706 34 H 10.977676 8.885501 8.748411 7.682612 7.897451 35 H 10.808852 8.859326 8.526348 7.174218 7.195678 36 H 3.234303 2.574869 4.012963 5.044173 6.408865 37 H 4.708119 2.753770 2.161551 2.997718 3.375023 38 H 2.929966 3.188090 2.797800 4.489672 4.834238 39 H 5.926048 4.291768 4.060044 5.280945 5.528463 40 H 4.615592 5.106241 5.065693 6.847988 7.177648 41 H 6.923332 5.868229 5.870289 7.404296 7.677469 42 H 6.417611 6.204266 6.268681 8.042319 8.353817 43 H 4.678367 3.358206 2.120352 2.897296 2.641996 44 H 2.411520 2.032288 1.079368 2.375711 2.951711 45 H 11.458913 9.371373 8.967773 7.834223 7.713159 46 H 8.824781 7.262018 6.060822 5.700149 4.610090 47 H 7.956602 6.595993 5.280005 4.564530 3.247755 48 H 2.854570 2.920745 4.210977 4.820362 6.258094 49 H 2.536154 3.252345 4.550915 5.705257 7.007547 21 22 23 24 25 21 O 0.000000 22 C 4.064746 0.000000 23 C 5.323657 1.519683 0.000000 24 C 5.721919 2.560710 1.393422 0.000000 25 C 6.444780 2.515066 1.391776 2.381649 0.000000 26 C 7.059146 3.830034 2.418402 1.384863 2.751203 27 C 7.662187 3.805039 2.425370 2.763942 1.386022 28 C 7.936538 4.328563 2.809876 2.407583 2.399645 29 H 3.480819 2.712221 3.278659 3.908854 3.966420 30 H 7.224330 6.206154 7.287644 8.264999 7.571589 31 H 5.052852 4.310583 5.512929 6.799926 5.622806 32 H 2.964950 4.818892 6.315662 7.226559 7.034238 33 H 3.671095 5.002226 6.347261 7.382340 6.832365 34 H 8.122310 8.624981 9.790149 11.068393 9.763325 35 H 7.521355 8.544622 9.870929 11.079803 10.054937 36 H 4.980969 4.722872 4.747656 4.918081 5.254096 37 H 4.288838 1.087151 2.124300 3.401456 2.574832 38 H 5.191063 2.782636 2.144894 1.074866 3.364428 39 H 6.524215 2.691724 2.136042 3.361796 1.078280 40 H 7.550942 4.690257 3.387475 2.131227 3.828826 41 H 8.534672 4.650972 3.394734 3.842075 2.136206 42 H 8.969136 5.406303 3.887663 3.384748 3.379742 43 H 4.267327 1.083745 2.152276 3.022970 3.068112 44 H 2.999091 2.151033 2.840329 2.841884 4.196693 45 H 8.458643 8.679979 9.883072 11.184873 9.852464 46 H 7.062569 5.080094 5.932416 6.946736 6.050977 47 H 5.784567 4.707505 5.837122 6.701573 6.346774 48 H 4.254690 5.374716 5.697075 5.713311 6.503142 49 H 5.418775 5.466283 5.309659 5.003032 6.032765 26 27 28 29 30 26 C 0.000000 27 C 2.386920 0.000000 28 C 1.385973 1.383720 0.000000 29 H 4.960323 5.012628 5.445488 0.000000 30 H 9.331100 8.722023 9.545947 8.136213 0.000000 31 H 7.922192 6.939585 7.993583 4.680684 4.857542 32 H 8.569576 8.411172 9.105254 4.756666 5.412537 33 H 8.627726 8.165339 8.984901 4.257485 6.411902 34 H 12.153337 10.978655 12.122974 8.193098 7.562579 35 H 12.276181 11.360660 12.414580 8.323157 6.768257 36 H 5.553955 5.861346 6.003453 2.269468 10.405254 37 H 4.532594 3.954546 4.763964 2.609206 5.968155 38 H 2.123413 3.838424 3.371200 3.952681 8.365064 39 H 3.829434 2.130982 3.370761 4.056850 7.064908 40 H 1.077706 3.366617 2.139080 5.664117 10.138959 41 H 3.369106 1.078214 2.140114 5.745795 9.112610 42 H 2.143785 2.142773 1.077795 6.409119 10.485297 43 H 4.269345 4.305289 4.799559 3.693278 5.354111 44 H 4.177716 5.201640 5.201551 2.914765 7.277965 45 H 12.285779 11.086320 12.251279 8.788433 6.366087 46 H 7.891985 7.115078 7.975487 7.280488 1.755140 47 H 7.836935 7.536145 8.216813 6.761965 1.771918 48 H 6.518453 7.228358 7.240566 2.967691 10.696227 49 H 5.486929 6.448163 6.202947 3.466100 11.358006 31 32 33 34 35 31 H 0.000000 32 H 3.028016 0.000000 33 H 2.494572 1.749984 0.000000 34 H 4.404784 5.486275 4.492814 0.000000 35 H 4.443935 4.679362 4.204426 1.762214 0.000000 36 H 6.698000 6.668013 5.939245 9.650019 9.959743 37 H 3.406174 4.461174 4.362460 7.692505 7.748679 38 H 7.068577 7.035094 7.361439 11.309386 11.179763 39 H 4.860749 6.661403 6.329654 8.890765 9.270805 40 H 8.887350 9.315015 9.447688 13.121758 13.193613 41 H 7.269158 9.049894 8.679885 11.115956 11.632812 42 H 8.997711 10.178211 10.021450 13.068783 13.419430 43 H 4.370580 4.762683 5.263539 8.748690 8.509613 44 H 5.697835 5.005543 5.514500 9.734371 9.410522 45 H 4.394988 5.588991 5.072029 1.766328 1.759055 46 H 4.487765 5.661243 6.404545 7.906674 7.449848 47 H 4.425356 4.566221 5.707768 7.916410 7.161066 48 H 7.219317 6.413736 5.918398 9.957146 10.021249 49 H 8.118920 7.684453 7.247694 11.231857 11.390410 36 37 38 39 40 36 H 0.000000 37 H 4.724525 0.000000 38 H 4.926016 3.779063 0.000000 39 H 5.525122 2.315393 4.262481 0.000000 40 H 6.008087 5.482333 2.431406 4.907078 0.000000 41 H 6.511382 4.611328 4.916597 2.445578 4.265125 42 H 6.736141 5.819405 4.258421 4.263270 2.470612 43 H 5.755705 1.734399 3.131397 3.186951 5.074404 44 H 4.464080 3.045470 2.215814 4.679632 4.626769 45 H 10.522502 7.795047 11.430889 8.956136 13.267556 46 H 9.511802 4.844004 7.206056 5.545881 8.743656 47 H 9.016566 4.676761 6.698205 6.019752 8.588516 48 H 1.763831 5.529868 5.390499 6.815013 6.819194 49 H 1.770425 5.785068 4.748757 6.561892 5.622589 41 42 43 44 45 41 H 0.000000 42 H 2.474267 0.000000 43 H 5.124408 5.855879 0.000000 44 H 6.208271 6.205850 2.450006 0.000000 45 H 11.218357 13.207242 8.591479 9.892282 0.000000 46 H 7.451700 8.873601 4.238068 6.481818 6.921985 47 H 8.087412 9.195866 3.781609 5.576803 7.053944 48 H 7.997664 8.014336 6.261968 4.454377 10.848014 49 H 7.221577 6.823766 6.405892 4.588208 12.045531 46 47 48 49 46 H 0.000000 47 H 1.779936 0.000000 48 H 10.033927 9.238227 0.000000 49 H 10.468901 9.818962 1.767823 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712871 2.784651 -2.174918 2 6 0 3.095567 2.051021 -0.906673 3 8 0 3.812090 2.559585 -0.073938 4 7 0 2.580706 0.824385 -0.772255 5 6 0 2.833162 0.027196 0.394043 6 6 0 4.325507 -0.243283 0.599902 7 8 0 5.054167 -0.585481 -0.289578 8 6 0 2.120079 -1.322613 0.253769 9 8 0 0.733110 -1.145623 0.246444 10 1 0 1.905325 0.469754 -1.427855 11 7 0 4.734450 -0.167176 1.888914 12 6 0 6.091222 -0.450991 2.285190 13 1 0 4.099060 0.173162 2.570620 14 6 0 -3.645747 -3.121443 1.630304 15 6 0 -3.343641 -2.310547 0.382991 16 8 0 -4.010670 -2.433524 -0.611128 17 7 0 -2.289784 -1.481346 0.491806 18 6 0 -1.716561 -0.737520 -0.601253 19 15 0 -0.107984 -1.454550 -1.149601 20 8 0 0.450285 -0.551179 -2.190312 21 8 0 -0.209002 -2.910418 -1.323526 22 6 0 -1.597076 0.756025 -0.249932 23 6 0 -2.890037 1.445330 0.153239 24 6 0 -4.113262 1.182465 -0.460150 25 6 0 -2.866292 2.413109 1.153179 26 6 0 -5.259831 1.863660 -0.087059 27 6 0 -4.010131 3.100852 1.526940 28 6 0 -5.216880 2.828410 0.907091 29 1 0 -1.827721 -1.408925 1.367454 30 1 0 3.616043 3.060356 -2.705496 31 1 0 2.430896 0.530974 1.268591 32 1 0 2.461139 -1.811600 -0.649822 33 1 0 2.385380 -1.956956 1.092469 34 1 0 6.104231 -0.774583 3.319018 35 1 0 6.488438 -1.238063 1.662827 36 1 0 -3.333770 -2.631579 2.545341 37 1 0 -0.881666 0.884241 0.558552 38 1 0 -4.183764 0.426942 -1.221433 39 1 0 -1.933655 2.636972 1.645886 40 1 0 -6.193128 1.633318 -0.574246 41 1 0 -3.955053 3.845624 2.304645 42 1 0 -6.111907 3.354808 1.196007 43 1 0 -1.162654 1.243742 -1.114752 44 1 0 -2.388050 -0.852968 -1.438397 45 1 0 6.728440 0.425148 2.182830 46 1 0 2.198217 3.704526 -1.895972 47 1 0 2.078090 2.187803 -2.819712 48 1 0 -3.122861 -4.072805 1.550612 49 1 0 -4.712406 -3.307491 1.663916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2748688 0.1029949 0.0887076 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2639.0824932781 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.72846393 A.U. after 13 cycles Convg = 0.3348D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535941 0.002500845 -0.002776901 2 6 0.000850964 0.000744073 -0.000882617 3 8 0.000160374 -0.000204002 0.000038004 4 7 -0.000972778 -0.000908376 0.001185764 5 6 0.000443586 0.001798723 -0.000064056 6 6 0.001458508 -0.000666442 -0.001616651 7 8 -0.000277045 -0.000136181 -0.000189866 8 6 -0.002466293 0.000484999 0.000728191 9 8 0.003352930 -0.000774325 -0.001554123 10 1 -0.002391483 0.000094256 0.001009962 11 7 -0.000925164 0.003946400 0.004134177 12 6 -0.000700212 -0.002333793 -0.003133516 13 1 0.000007481 -0.002150184 -0.002056755 14 6 -0.002947087 0.001063484 0.001263397 15 6 0.003905061 -0.002208241 -0.000413125 16 8 -0.001394281 0.000556391 -0.000323480 17 7 0.002268456 0.007459756 -0.002248572 18 6 -0.001451486 -0.004501095 -0.003653716 19 15 0.003169693 0.002505653 -0.001400157 20 8 -0.001100215 -0.004117273 0.000275251 21 8 -0.002279836 -0.000432318 0.000242398 22 6 -0.000441052 0.000770101 0.001293318 23 6 -0.000493423 -0.000453885 -0.001285583 24 6 -0.000954172 -0.000227734 0.001061986 25 6 0.000948147 -0.001215452 0.000252562 26 6 -0.000749998 0.000868222 -0.000329774 27 6 0.000938717 -0.000046619 -0.000804580 28 6 -0.000100521 0.000608834 -0.000769834 29 1 0.000825864 -0.000480099 0.005050588 30 1 0.000129286 -0.000320122 0.000409799 31 1 0.001315699 -0.000421193 0.000649618 32 1 0.000779042 -0.000770026 0.000511525 33 1 0.000605226 0.000400404 -0.000440690 34 1 0.000372707 0.000162337 0.000011261 35 1 -0.000131089 -0.000094418 0.000377772 36 1 0.000385769 -0.000635395 -0.000102996 37 1 -0.002068876 0.000298750 0.001521207 38 1 0.000832017 -0.000043640 -0.000213197 39 1 -0.000744900 0.000744043 -0.000028219 40 1 0.000759987 -0.000716492 0.000145105 41 1 -0.000868025 0.000173917 0.000684630 42 1 0.000014370 -0.000675951 0.000857628 43 1 -0.000233490 -0.000177696 -0.002250241 44 1 -0.000819575 -0.000333652 0.001840067 45 1 0.000177060 0.000933764 0.001492773 46 1 -0.001451248 -0.000336095 0.004016322 47 1 0.000457333 -0.001051464 -0.001609638 48 1 0.000184832 0.000838447 -0.002366087 49 1 0.001083198 -0.000521235 0.001461068 ------------------------------------------------------------------- Cartesian Forces: Max 0.007459756 RMS 0.001636621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007771005 RMS 0.001219097 Search for a local minimum. Step number 8 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 9.22D-01 RLast= 2.87D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00228 0.00318 0.00353 0.00418 0.00457 Eigenvalues --- 0.00569 0.00741 0.01062 0.01101 0.01232 Eigenvalues --- 0.01251 0.01326 0.01382 0.01422 0.01693 Eigenvalues --- 0.01913 0.01954 0.01978 0.01999 0.02015 Eigenvalues --- 0.02051 0.02080 0.02147 0.02159 0.02448 Eigenvalues --- 0.02524 0.02591 0.03658 0.03748 0.04143 Eigenvalues --- 0.04793 0.04912 0.05242 0.05284 0.05338 Eigenvalues --- 0.05592 0.05904 0.06019 0.06539 0.06909 Eigenvalues --- 0.06923 0.07466 0.07482 0.07520 0.07703 Eigenvalues --- 0.07777 0.09212 0.09775 0.11360 0.12269 Eigenvalues --- 0.13110 0.14256 0.15071 0.15896 0.15952 Eigenvalues --- 0.15982 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16153 0.16180 0.16659 Eigenvalues --- 0.16978 0.17688 0.19324 0.19514 0.20279 Eigenvalues --- 0.21871 0.21986 0.22000 0.22005 0.22016 Eigenvalues --- 0.22262 0.23439 0.24056 0.24569 0.24925 Eigenvalues --- 0.24965 0.24992 0.24999 0.25083 0.25388 Eigenvalues --- 0.25827 0.26185 0.27078 0.29109 0.29375 Eigenvalues --- 0.29531 0.30096 0.30176 0.32668 0.32689 Eigenvalues --- 0.33677 0.33699 0.34830 0.34844 0.34867 Eigenvalues --- 0.34891 0.35191 0.35513 0.38615 0.39262 Eigenvalues --- 0.40234 0.41916 0.42929 0.44750 0.46119 Eigenvalues --- 0.46459 0.47008 0.49973 0.50043 0.50048 Eigenvalues --- 0.50052 0.50056 0.50059 0.50065 0.50066 Eigenvalues --- 0.50082 0.50472 0.51322 0.51863 0.53254 Eigenvalues --- 0.56185 0.56909 0.58729 0.58842 0.58966 Eigenvalues --- 0.74843 0.87325 0.88724 0.90086 0.97148 Eigenvalues --- 1.377611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.56880097D-03. Quartic linear search produced a step of 0.68425. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.13524146 RMS(Int)= 0.00614336 Iteration 2 RMS(Cart)= 0.00999239 RMS(Int)= 0.00030337 Iteration 3 RMS(Cart)= 0.00007089 RMS(Int)= 0.00029966 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86162 0.00002 -0.00075 -0.00060 -0.00135 2.86027 R2 2.04688 0.00037 0.00077 0.00212 0.00289 2.04978 R3 2.06045 -0.00419 -0.00296 -0.01247 -0.01543 2.04503 R4 2.04835 -0.00138 -0.00080 -0.00465 -0.00545 2.04290 R5 2.28765 0.00022 -0.00001 0.00090 0.00090 2.28855 R6 2.52672 -0.00040 -0.00045 -0.00176 -0.00221 2.52451 R7 2.71194 0.00118 0.00033 0.00200 0.00234 2.71427 R8 1.90076 0.00221 0.00270 0.00798 0.01068 1.91145 R9 2.89235 -0.00034 -0.00106 -0.00243 -0.00349 2.88886 R10 2.89699 -0.00204 0.00328 0.00300 0.00628 2.90327 R11 2.05316 0.00028 0.00019 0.00127 0.00147 2.05462 R12 2.26706 0.00012 -0.00064 -0.00042 -0.00106 2.26600 R13 2.55957 -0.00117 -0.00120 -0.00351 -0.00472 2.55485 R14 2.64228 -0.00100 0.00150 0.00457 0.00606 2.64835 R15 2.04572 0.00004 0.00023 0.00045 0.00067 2.04639 R16 2.04945 0.00034 0.00044 0.00156 0.00200 2.05145 R17 3.13479 0.00111 0.00324 0.00957 0.01281 3.14760 R18 2.72436 -0.00007 0.00005 -0.00011 -0.00006 2.72430 R19 1.87481 -0.00001 0.00032 0.00026 0.00058 1.87539 R20 2.04726 0.00040 0.00078 0.00225 0.00303 2.05030 R21 2.03933 0.00041 0.00049 0.00193 0.00242 2.04175 R22 2.05637 -0.00147 -0.00102 -0.00498 -0.00600 2.05037 R23 2.86878 -0.00025 -0.00047 -0.00135 -0.00182 2.86696 R24 2.04805 0.00048 0.00100 0.00265 0.00365 2.05171 R25 2.05698 -0.00239 -0.00197 -0.00827 -0.01024 2.04674 R26 2.04711 -0.00123 -0.00048 -0.00387 -0.00435 2.04276 R27 2.27422 0.00150 0.00004 0.00218 0.00222 2.27644 R28 2.54239 -0.00140 -0.00091 -0.00407 -0.00498 2.53741 R29 2.72320 0.00777 0.00124 0.00352 0.00476 2.72796 R30 1.87598 0.00118 0.00223 0.00508 0.00731 1.88329 R31 3.48568 0.00027 0.00202 0.00287 0.00489 3.49057 R32 2.90820 -0.00109 0.00217 -0.00265 -0.00048 2.90772 R33 2.03971 0.00049 0.00095 0.00266 0.00360 2.04331 R34 2.80980 0.00381 0.00585 0.01337 0.01922 2.82902 R35 2.77732 0.00051 0.00087 0.00151 0.00239 2.77971 R36 2.87178 -0.00024 0.00042 -0.00053 -0.00011 2.87167 R37 2.05442 -0.00186 -0.00132 -0.00632 -0.00764 2.04678 R38 2.04798 0.00064 0.00093 0.00327 0.00420 2.05218 R39 2.63319 -0.00031 -0.00036 -0.00123 -0.00159 2.63159 R40 2.63007 -0.00005 0.00003 -0.00012 -0.00009 2.62999 R41 2.61701 0.00013 -0.00057 -0.00023 -0.00080 2.61622 R42 2.03120 -0.00076 -0.00017 -0.00237 -0.00253 2.02867 R43 2.61920 0.00017 -0.00039 0.00005 -0.00033 2.61887 R44 2.03765 -0.00104 -0.00044 -0.00335 -0.00379 2.03386 R45 2.61911 0.00009 -0.00001 0.00022 0.00020 2.61931 R46 2.03657 -0.00105 -0.00046 -0.00339 -0.00386 2.03271 R47 2.61485 0.00020 -0.00002 0.00055 0.00053 2.61538 R48 2.03753 -0.00111 -0.00053 -0.00362 -0.00415 2.03338 R49 2.03674 -0.00109 -0.00051 -0.00353 -0.00404 2.03269 A1 1.89952 -0.00091 -0.00318 -0.00940 -0.01252 1.88700 A2 1.88993 0.00082 0.00161 0.00753 0.00907 1.89901 A3 1.95999 0.00180 0.00745 0.01829 0.02569 1.98568 A4 1.87984 -0.00002 0.00004 -0.00010 -0.00003 1.87981 A5 1.91461 -0.00038 -0.00125 -0.00434 -0.00552 1.90908 A6 1.91804 -0.00136 -0.00490 -0.01252 -0.01756 1.90048 A7 2.12019 0.00005 -0.00074 -0.00089 -0.00168 2.11850 A8 2.01676 -0.00016 -0.00229 -0.00405 -0.00640 2.01037 A9 2.14619 0.00012 0.00314 0.00503 0.00811 2.15429 A10 2.12184 -0.00086 -0.00457 -0.01227 -0.01738 2.10445 A11 2.11353 0.00009 -0.00118 -0.00103 -0.00272 2.11081 A12 2.03978 0.00074 0.00302 0.01044 0.01288 2.05266 A13 1.95951 0.00005 -0.00181 -0.01305 -0.01487 1.94464 A14 1.91019 -0.00341 0.00210 -0.00243 -0.00030 1.90989 A15 1.90865 0.00151 -0.00176 0.01256 0.01073 1.91938 A16 1.88624 0.00252 0.00251 0.00829 0.01081 1.89705 A17 1.91206 -0.00101 -0.00173 -0.00692 -0.00866 1.90340 A18 1.88567 0.00035 0.00085 0.00196 0.00281 1.88848 A19 2.14468 -0.00088 -0.00069 -0.00417 -0.00488 2.13980 A20 1.99594 0.00106 0.00158 0.00659 0.00814 2.00408 A21 2.13916 -0.00017 -0.00062 -0.00183 -0.00247 2.13669 A22 1.92882 -0.00506 0.00029 -0.00392 -0.00371 1.92511 A23 1.90450 -0.00084 -0.00090 -0.00029 -0.00127 1.90324 A24 1.90758 0.00258 -0.00035 -0.00529 -0.00574 1.90184 A25 1.94477 0.00276 0.00337 0.02441 0.02779 1.97256 A26 1.89731 0.00103 0.00018 -0.01381 -0.01369 1.88362 A27 1.87992 -0.00030 -0.00271 -0.00154 -0.00422 1.87570 A28 2.07577 -0.00237 -0.00131 0.01398 0.01267 2.08844 A29 2.13491 -0.00050 -0.00130 -0.00533 -0.00907 2.12584 A30 2.07126 0.00018 -0.00015 -0.00181 -0.00444 2.06682 A31 2.07304 0.00019 -0.00022 -0.00129 -0.00399 2.06905 A32 1.90965 -0.00029 -0.00089 -0.00319 -0.00410 1.90555 A33 1.90865 -0.00018 -0.00132 -0.00292 -0.00426 1.90439 A34 1.94629 0.00151 0.00613 0.01657 0.02268 1.96898 A35 1.90506 -0.00004 -0.00075 -0.00181 -0.00259 1.90246 A36 1.89993 -0.00047 -0.00157 -0.00404 -0.00563 1.89430 A37 1.89381 -0.00055 -0.00170 -0.00491 -0.00662 1.88719 A38 1.97684 -0.00109 -0.00462 -0.01179 -0.01638 1.96046 A39 1.88715 0.00076 0.00215 0.00590 0.00796 1.89511 A40 1.88934 0.00194 0.00879 0.02205 0.03080 1.92013 A41 1.89503 -0.00023 -0.00156 -0.00433 -0.00590 1.88912 A42 1.91227 -0.00014 -0.00031 0.00009 -0.00014 1.91212 A43 1.90198 -0.00127 -0.00453 -0.01220 -0.01692 1.88506 A44 2.11043 -0.00059 -0.00229 -0.00515 -0.00744 2.10299 A45 2.00275 0.00081 0.00239 0.00628 0.00867 2.01142 A46 2.16996 -0.00022 -0.00006 -0.00116 -0.00122 2.16874 A47 2.17532 0.00004 0.00214 0.00134 0.00296 2.17828 A48 2.07248 -0.00079 -0.00481 -0.00996 -0.01527 2.05721 A49 2.03337 0.00066 0.00208 0.00580 0.00731 2.04068 A50 1.95167 -0.00237 -0.01013 -0.03113 -0.04119 1.91049 A51 1.93763 0.00248 0.00679 0.02094 0.02753 1.96516 A52 1.86045 0.00004 -0.00306 -0.00380 -0.00706 1.85339 A53 1.95780 -0.00029 -0.00033 -0.00098 -0.00110 1.95670 A54 1.84459 0.00072 0.00439 0.00939 0.01354 1.85813 A55 1.90621 -0.00064 0.00237 0.00560 0.00786 1.91407 A56 1.69068 -0.00096 0.00177 -0.00463 -0.00298 1.68770 A57 1.86035 -0.00136 0.00427 0.00861 0.01264 1.87299 A58 1.89539 0.00194 0.00164 0.01210 0.01374 1.90913 A59 1.87479 0.00322 0.01077 0.02345 0.03418 1.90896 A60 1.93940 -0.00100 -0.00262 -0.00966 -0.01223 1.92717 A61 2.14697 -0.00173 -0.01236 -0.02481 -0.03705 2.10992 A62 2.02051 0.00093 0.00340 0.00861 0.01199 2.03250 A63 1.91274 -0.00186 -0.00767 -0.01963 -0.02729 1.88545 A64 1.86054 0.00154 0.00896 0.02116 0.03031 1.89085 A65 1.88504 0.00124 0.00550 0.01756 0.02319 1.90822 A66 1.92691 -0.00206 -0.00922 -0.02668 -0.03598 1.89093 A67 1.85103 0.00011 -0.00165 -0.00253 -0.00384 1.84720 A68 2.14663 -0.00098 -0.00160 -0.00608 -0.00769 2.13894 A69 2.08460 0.00035 0.00046 0.00193 0.00239 2.08699 A70 2.05152 0.00063 0.00108 0.00406 0.00514 2.05666 A71 2.11229 -0.00023 -0.00050 -0.00179 -0.00230 2.10999 A72 2.09666 -0.00014 -0.00030 -0.00142 -0.00174 2.09491 A73 2.07402 0.00037 0.00074 0.00307 0.00378 2.07780 A74 2.12316 -0.00041 -0.00075 -0.00283 -0.00358 2.11957 A75 2.07992 0.00013 0.00028 0.00087 0.00115 2.08107 A76 2.08009 0.00028 0.00048 0.00197 0.00244 2.08254 A77 2.10596 -0.00013 -0.00024 -0.00086 -0.00109 2.10486 A78 2.08297 0.00005 -0.00005 0.00012 0.00007 2.08303 A79 2.09425 0.00008 0.00028 0.00074 0.00103 2.09527 A80 2.09581 -0.00005 -0.00015 -0.00028 -0.00044 2.09537 A81 2.08874 0.00013 0.00031 0.00094 0.00125 2.08999 A82 2.09863 -0.00007 -0.00015 -0.00065 -0.00081 2.09782 A83 2.07761 0.00020 0.00056 0.00170 0.00226 2.07987 A84 2.10193 -0.00005 -0.00016 -0.00046 -0.00061 2.10132 A85 2.10363 -0.00014 -0.00041 -0.00125 -0.00166 2.10197 D1 1.00593 -0.00003 -0.00021 0.00556 0.00539 1.01133 D2 -2.14609 0.00011 0.00738 0.01514 0.02250 -2.12358 D3 -1.03293 0.00004 0.00059 0.00664 0.00732 -1.02561 D4 2.09824 0.00017 0.00817 0.01623 0.02443 2.12267 D5 3.12923 0.00004 0.00090 0.00552 0.00637 3.13561 D6 -0.02279 0.00018 0.00848 0.01511 0.02349 0.00070 D7 -3.11534 0.00008 0.01027 0.00843 0.01848 -3.09686 D8 -0.11394 -0.00005 -0.01725 -0.01556 -0.03268 -0.14662 D9 0.01565 0.00022 0.01792 0.01813 0.03592 0.05157 D10 3.01705 0.00009 -0.00960 -0.00586 -0.01524 3.00181 D11 -1.04129 -0.00053 -0.02080 -0.09852 -0.11937 -1.16066 D12 -3.13583 -0.00142 -0.02422 -0.09889 -0.12319 3.02416 D13 1.08483 -0.00073 -0.02546 -0.10724 -0.13282 0.95201 D14 2.23485 -0.00036 0.00582 -0.07471 -0.06877 2.16607 D15 0.14030 -0.00125 0.00239 -0.07508 -0.07259 0.06771 D16 -1.92222 -0.00056 0.00116 -0.08342 -0.08222 -2.00444 D17 -0.79717 0.00094 -0.02598 -0.04998 -0.07590 -0.87307 D18 2.43103 0.00075 -0.02922 -0.05740 -0.08655 2.34449 D19 1.31124 -0.00159 -0.02279 -0.05559 -0.07839 1.23285 D20 -1.74374 -0.00179 -0.02603 -0.06301 -0.08904 -1.83278 D21 -2.92134 -0.00030 -0.02129 -0.05235 -0.07371 -2.99505 D22 0.30686 -0.00049 -0.02453 -0.05977 -0.08436 0.22250 D23 -1.14382 -0.00009 0.05159 -0.07230 -0.02069 -1.16451 D24 1.00043 -0.00051 0.05540 -0.04449 0.01091 1.01133 D25 3.05207 0.00013 0.05141 -0.04955 0.00186 3.05392 D26 3.00050 0.00036 0.05095 -0.06003 -0.00905 2.99145 D27 -1.13844 -0.00006 0.05476 -0.03221 0.02255 -1.11589 D28 0.91320 0.00058 0.05077 -0.03728 0.01350 0.92670 D29 0.93298 -0.00001 0.05116 -0.05743 -0.00627 0.92672 D30 3.07723 -0.00043 0.05497 -0.02961 0.02534 3.10256 D31 -1.15432 0.00021 0.05098 -0.03467 0.01628 -1.13803 D32 3.09089 0.00020 0.00352 0.02002 0.02344 3.11433 D33 -0.14758 -0.00133 -0.02171 -0.08253 -0.10413 -0.25171 D34 0.03560 0.00005 0.00029 0.01276 0.01295 0.04855 D35 3.08031 -0.00148 -0.02493 -0.08979 -0.11462 2.96569 D36 1.95507 -0.00383 -0.00200 -0.05801 -0.05999 1.89508 D37 -0.16553 -0.00114 -0.00334 -0.07152 -0.07497 -0.24050 D38 -2.23463 -0.00308 -0.00214 -0.07554 -0.07759 -2.31222 D39 -2.96140 -0.00219 -0.00268 -0.04282 -0.04555 -3.00694 D40 -1.03252 0.00058 0.01046 -0.01732 -0.00679 -1.03931 D41 1.31375 -0.00125 -0.00103 -0.03378 -0.03483 1.27892 D42 -2.69047 -0.00066 -0.01305 -0.05414 -0.06711 -2.75758 D43 -0.60469 -0.00099 -0.01531 -0.06004 -0.07525 -0.67995 D44 1.48986 -0.00084 -0.01442 -0.05760 -0.07193 1.41793 D45 0.54810 0.00087 0.01219 0.04854 0.06064 0.60873 D46 2.63387 0.00054 0.00994 0.04264 0.05250 2.68637 D47 -1.55476 0.00069 0.01083 0.04509 0.05582 -1.49894 D48 -2.66473 -0.00032 0.00016 -0.00608 -0.00589 -2.67062 D49 0.48597 -0.00030 -0.00340 -0.00308 -0.00644 0.47953 D50 1.51755 0.00014 0.00356 0.00275 0.00638 1.52393 D51 -1.61493 0.00015 0.00000 0.00575 0.00582 -1.60910 D52 -0.54052 0.00017 0.00301 0.00197 0.00487 -0.53565 D53 2.61019 0.00018 -0.00055 0.00497 0.00432 2.61451 D54 3.00405 -0.00107 -0.01041 -0.04408 -0.05425 2.94981 D55 -0.06686 0.00050 0.00135 0.00515 0.00626 -0.06060 D56 -0.12807 -0.00105 -0.01409 -0.04094 -0.05479 -0.18286 D57 3.08421 0.00052 -0.00233 0.00829 0.00571 3.08992 D58 -1.84686 -0.00080 -0.00362 -0.01552 -0.01927 -1.86614 D59 2.23523 -0.00051 -0.00071 -0.00657 -0.00705 2.22818 D60 0.16097 -0.00114 -0.00547 -0.02258 -0.02771 0.13326 D61 1.22548 -0.00239 -0.01533 -0.06433 -0.08009 1.14539 D62 -0.97562 -0.00210 -0.01243 -0.05538 -0.06786 -1.04348 D63 -3.04987 -0.00273 -0.01718 -0.07139 -0.08852 -3.13840 D64 -1.13988 -0.00122 0.00340 0.01547 0.01879 -1.12109 D65 -3.05674 -0.00017 -0.00435 0.00231 -0.00229 -3.05903 D66 0.83250 0.00020 0.00529 0.02390 0.02907 0.86157 D67 1.05014 -0.00001 0.00421 0.01816 0.02251 1.07265 D68 -0.86672 0.00104 -0.00354 0.00500 0.00143 -0.86529 D69 3.02253 0.00140 0.00610 0.02659 0.03278 3.05531 D70 3.12577 -0.00050 0.00960 0.03023 0.03998 -3.11744 D71 1.20891 0.00055 0.00185 0.01706 0.01890 1.22781 D72 -1.18503 0.00092 0.01149 0.03866 0.05026 -1.13478 D73 -0.98972 -0.00126 0.00907 0.00254 0.01162 -0.97810 D74 1.14691 -0.00042 0.01276 0.01647 0.02913 1.17604 D75 -3.14033 -0.00039 0.01187 0.01504 0.02666 -3.11366 D76 3.09578 0.00018 0.01744 0.02821 0.04579 3.14157 D77 -1.05078 0.00102 0.02113 0.04214 0.06330 -0.98748 D78 0.94517 0.00104 0.02024 0.04071 0.06083 1.00600 D79 1.05679 -0.00013 0.01074 0.01367 0.02463 1.08142 D80 -3.08977 0.00070 0.01443 0.02760 0.04214 -3.04763 D81 -1.09382 0.00073 0.01354 0.02618 0.03967 -1.05415 D82 -0.67766 -0.00049 -0.00188 0.00845 0.00676 -0.67090 D83 2.49616 -0.00050 0.00058 0.01176 0.01251 2.50867 D84 -2.82890 0.00032 0.00148 0.01432 0.01568 -2.81322 D85 0.34492 0.00031 0.00393 0.01763 0.02143 0.36635 D86 1.43768 0.00060 0.00525 0.02173 0.02694 1.46462 D87 -1.67168 0.00058 0.00770 0.02504 0.03268 -1.63900 D88 -3.10765 0.00005 0.00228 0.00577 0.00804 -3.09960 D89 0.05666 0.00015 0.00576 0.01334 0.01908 0.07574 D90 0.00230 0.00005 -0.00014 0.00249 0.00235 0.00464 D91 -3.11659 0.00016 0.00334 0.01005 0.01338 -3.10320 D92 3.10484 -0.00006 -0.00229 -0.00551 -0.00783 3.09701 D93 -0.03119 -0.00010 -0.00300 -0.00731 -0.01033 -0.04152 D94 -0.00627 -0.00004 0.00008 -0.00220 -0.00212 -0.00838 D95 3.14089 -0.00008 -0.00063 -0.00400 -0.00462 3.13626 D96 0.00229 -0.00001 0.00058 -0.00009 0.00050 0.00279 D97 -3.13337 -0.00001 0.00066 0.00005 0.00072 -3.13265 D98 3.12146 -0.00012 -0.00286 -0.00762 -0.01050 3.11096 D99 -0.01420 -0.00012 -0.00279 -0.00747 -0.01028 -0.02448 D100 0.00566 -0.00001 -0.00046 -0.00051 -0.00097 0.00468 D101 -3.13977 0.00000 -0.00004 0.00031 0.00027 -3.13950 D102 -3.14149 0.00002 0.00025 0.00129 0.00153 -3.13997 D103 -0.00374 0.00004 0.00068 0.00210 0.00278 -0.00096 D104 -0.00301 -0.00005 -0.00095 -0.00265 -0.00361 -0.00661 D105 -3.13928 -0.00002 -0.00049 -0.00122 -0.00171 -3.14099 D106 3.13262 -0.00004 -0.00103 -0.00280 -0.00384 3.12878 D107 -0.00366 -0.00002 -0.00057 -0.00137 -0.00194 -0.00560 D108 -0.00089 0.00006 0.00088 0.00293 0.00382 0.00292 D109 3.13538 0.00003 0.00042 0.00150 0.00192 3.13730 D110 -3.13863 0.00004 0.00045 0.00211 0.00256 -3.13607 D111 -0.00236 0.00002 -0.00001 0.00067 0.00066 -0.00170 Item Value Threshold Converged? Maximum Force 0.007771 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.623800 0.001800 NO RMS Displacement 0.136123 0.001200 NO Predicted change in Energy=-3.045077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147514 -4.148967 -1.359461 2 6 0 0.132566 -3.635747 -0.735796 3 8 0 1.212267 -4.083025 -1.053330 4 7 0 -0.026073 -2.675555 0.179371 5 6 0 1.114600 -2.066676 0.804813 6 6 0 1.868267 -3.064697 1.683973 7 8 0 1.319533 -3.746980 2.503275 8 6 0 0.651292 -0.891737 1.679581 9 8 0 0.129312 0.133783 0.879650 10 1 0 -0.928907 -2.245261 0.330555 11 7 0 3.211638 -3.053454 1.532146 12 6 0 4.071360 -3.909777 2.310548 13 1 0 3.593928 -2.588357 0.743206 14 6 0 -0.355040 5.010382 0.840249 15 6 0 -1.304974 4.011314 0.206864 16 8 0 -2.459861 4.299074 0.020884 17 7 0 -0.762604 2.822918 -0.103778 18 6 0 -1.511117 1.653776 -0.499682 19 15 0 -1.510476 0.426104 0.880432 20 8 0 -2.187223 -0.830237 0.427897 21 8 0 -1.890114 1.075058 2.144732 22 6 0 -1.001917 1.044032 -1.817453 23 6 0 -0.961352 1.970825 -3.021059 24 6 0 -1.950541 2.918744 -3.270522 25 6 0 0.073442 1.852962 -3.944215 26 6 0 -1.905093 3.712106 -4.404185 27 6 0 0.120219 2.642207 -5.082402 28 6 0 -0.872684 3.576860 -5.319092 29 1 0 0.214639 2.702343 0.050035 30 1 0 -1.208391 -5.216116 -1.174930 31 1 0 1.791234 -1.679637 0.046854 32 1 0 -0.054863 -1.255902 2.415385 33 1 0 1.506158 -0.493670 2.217388 34 1 0 5.071534 -3.489658 2.328222 35 1 0 3.694746 -3.964289 3.321763 36 1 0 0.675455 4.847367 0.539776 37 1 0 -0.011637 0.642602 -1.640463 38 1 0 -2.745871 3.063919 -2.564242 39 1 0 0.852593 1.130925 -3.771145 40 1 0 -2.677848 4.442207 -4.568061 41 1 0 0.932103 2.526881 -5.779081 42 1 0 -0.840298 4.195373 -6.198538 43 1 0 -1.627708 0.191336 -2.063658 44 1 0 -2.535434 1.978257 -0.620688 45 1 0 4.128147 -4.919139 1.916585 46 1 0 -1.096884 -4.002535 -2.430493 47 1 0 -2.039290 -3.668199 -0.982258 48 1 0 -0.414398 4.908358 1.916888 49 1 0 -0.651922 6.017502 0.583161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513591 0.000000 3 O 2.380469 1.211049 0.000000 4 N 2.407608 1.335914 2.243660 0.000000 5 C 3.759944 2.408288 2.743701 1.436331 0.000000 6 C 4.419623 3.032167 2.993351 2.450261 1.528719 7 O 4.600940 3.451500 3.574055 2.891217 2.397956 8 C 4.804272 3.692251 4.238846 2.427233 1.536345 9 O 4.998585 4.101102 4.763473 2.899469 2.412140 10 H 2.555003 2.048727 3.142792 1.011494 2.105406 11 N 5.344506 3.868244 3.426687 3.529246 2.429055 12 C 6.384577 4.986923 4.418156 4.780604 3.795614 13 H 5.416455 3.907109 3.336747 3.664686 2.534366 14 C 9.453064 8.802115 9.419773 7.721309 7.228129 15 C 8.310737 7.837899 8.569883 6.808125 6.569158 16 O 8.660081 8.381803 9.214013 7.388768 7.342622 17 N 7.094510 6.550964 7.245261 5.554805 5.315785 18 C 5.877351 5.544051 6.374499 4.627049 4.736863 19 P 5.106872 4.670163 5.611150 3.509306 3.620870 20 O 3.910194 3.821844 4.932666 2.852636 3.545826 21 O 6.334135 5.880507 6.816024 4.626488 4.549086 22 C 5.215189 4.935318 5.636773 4.333002 4.586113 23 C 6.344086 6.152458 6.726491 5.718947 5.937028 24 C 7.365429 7.329770 7.996503 6.848469 7.131470 25 C 6.647920 6.357938 6.700006 6.125466 6.245066 26 C 8.464085 8.461683 9.039371 8.083435 8.345450 27 C 7.847770 7.635826 7.915474 7.482397 7.604057 28 C 8.685771 8.604582 9.012080 8.369142 8.561601 29 H 7.126191 6.387148 6.946502 5.384836 4.911534 30 H 1.084695 2.118624 2.675494 3.112307 4.385732 31 H 4.087977 2.681434 2.705897 2.076540 1.087260 32 H 4.879875 3.953320 4.650831 2.648774 2.149172 33 H 5.761685 4.525561 4.864918 3.355870 2.150124 34 H 7.260183 5.814031 5.165357 5.591594 4.472469 35 H 6.737615 5.409331 5.031723 5.037852 4.073466 36 H 9.373599 8.595641 9.087246 7.564152 6.933043 37 H 4.932374 4.375327 4.916728 3.784465 3.819421 38 H 7.485450 7.517589 8.308340 6.918546 7.250985 39 H 6.139536 5.696748 5.890768 5.555891 5.588622 40 H 9.297597 9.372194 10.008292 8.957263 9.252892 41 H 8.271928 8.003247 8.130317 7.967848 8.030052 42 H 9.650859 9.597628 9.960827 9.410120 9.595928 43 H 4.423201 4.416825 5.230332 3.976868 4.565851 44 H 6.325739 6.216793 7.139438 5.347425 5.631721 45 H 6.257655 4.964563 4.245213 5.030817 4.295817 46 H 1.082181 2.125577 2.689839 3.117515 4.370974 47 H 1.081057 2.186036 3.278682 2.527404 3.963020 48 H 9.659558 8.963127 9.607976 7.790090 7.226732 49 H 10.362263 9.774471 10.400670 8.724906 8.277903 6 7 8 9 10 6 C 0.000000 7 O 1.199114 0.000000 8 C 2.490543 3.045888 0.000000 9 O 3.728429 4.371854 1.401444 0.000000 10 H 3.213627 3.468625 2.479704 2.661050 0.000000 11 N 1.351970 2.236992 3.354121 4.481625 4.386469 12 C 2.441388 2.763367 4.604731 5.825598 5.629712 13 H 2.022337 3.100503 3.523411 4.408201 4.554562 14 C 8.417949 9.069798 6.045840 4.900751 7.296127 15 C 7.894380 8.506037 5.480490 4.188682 6.269087 16 O 8.701936 9.229576 6.274955 4.979050 6.728153 17 N 6.691902 7.368554 4.356390 2.999015 5.089474 18 C 6.201014 6.796948 3.988087 2.627535 4.028741 19 P 4.924153 5.296905 2.654917 1.665640 2.788688 20 O 4.797660 5.011180 3.102848 2.549460 1.896082 21 O 5.610285 5.803657 3.247059 2.562130 3.903803 22 C 6.113886 6.856502 4.325454 3.063102 3.929214 23 C 7.449870 8.271276 5.735059 4.447449 5.386071 24 C 8.656321 9.405424 6.767039 5.413476 6.377965 25 C 7.686434 8.630308 6.284454 5.121364 6.006147 26 C 9.860475 10.665326 8.046284 6.697918 7.672087 27 C 9.022653 9.990124 7.648216 6.468256 7.368047 28 C 10.033245 10.937727 8.442291 7.161227 8.112877 29 H 6.217958 6.988058 3.970327 2.700563 5.085782 30 H 4.718872 4.698719 5.505171 5.884911 3.342241 31 H 2.145806 3.245060 2.141507 2.596927 2.792774 32 H 2.739550 2.846430 1.082903 2.079333 2.467651 33 H 2.650629 3.271175 1.085582 2.019639 3.543692 34 H 3.294931 3.764886 5.168024 6.297083 6.445502 35 H 2.612977 2.521662 4.626008 5.955706 5.768930 36 H 8.082868 8.839285 5.851244 4.757274 7.274828 37 H 5.322591 6.181505 3.717037 2.574827 3.614699 38 H 8.769124 9.412523 6.722943 5.358429 6.314159 39 H 6.956518 7.961177 5.817396 4.811166 5.603241 40 H 10.775375 11.534541 8.863812 7.491343 8.472158 41 H 9.372263 10.397541 8.209594 7.121101 7.972725 42 H 11.053458 11.977788 9.495699 8.218115 9.171624 43 H 6.071929 6.712186 4.514280 3.428336 3.486772 44 H 7.080638 7.576163 4.866551 3.571269 4.617780 45 H 2.932596 3.099431 5.325848 6.526710 5.936237 46 H 5.157566 5.499677 5.442967 5.437806 3.277135 47 H 4.768858 4.841162 4.693971 4.756534 2.231856 48 H 8.296651 8.846765 5.901958 4.916101 7.345437 49 H 9.489441 10.144880 7.116044 5.942758 8.271263 11 12 13 14 15 11 N 0.000000 12 C 1.441639 0.000000 13 H 0.992414 2.104911 0.000000 14 C 8.844510 10.065984 8.564146 0.000000 15 C 8.489234 9.801741 8.236659 1.517131 0.000000 16 O 9.407947 10.737069 9.198196 2.368035 1.204641 17 N 7.280288 8.632808 6.998475 2.417084 1.342739 18 C 6.970707 8.367471 6.752922 3.794566 2.469754 19 P 5.901730 7.211241 5.929650 4.727816 3.653717 20 O 5.942201 7.224805 6.050794 6.135124 4.926239 21 O 6.591490 7.772725 6.742374 4.420961 3.566415 22 C 6.764854 8.204801 6.393201 4.818066 3.604784 23 C 7.961715 9.398708 7.463673 4.951386 3.834209 24 C 9.240176 10.678967 8.785176 4.880473 3.701713 25 C 7.994480 9.397583 7.354662 5.748390 4.877496 26 C 10.353442 11.785530 9.819914 5.620701 4.659554 27 C 9.260111 10.639348 8.565230 6.396243 5.646412 28 C 10.372184 11.777296 9.732008 6.345110 5.559839 29 H 6.656414 7.981501 6.315979 2.505198 2.011771 30 H 5.616229 6.459942 5.800572 10.458031 9.330816 31 H 2.472045 3.911113 2.135505 7.070525 6.480666 32 H 3.831623 4.907114 4.229101 6.468189 5.846700 33 H 3.151303 4.273024 3.304499 5.971193 5.677987 34 H 2.069596 1.084970 2.346899 10.193745 10.070977 35 H 2.065368 1.080447 2.924433 10.153984 9.915142 36 H 8.357032 9.558001 7.990548 1.085716 2.175296 37 H 5.840871 7.280488 5.396395 5.034815 4.053832 38 H 9.470721 10.902782 9.114850 4.592968 3.263858 39 H 7.155348 8.529720 6.459671 6.146017 5.364354 40 H 11.317398 12.752361 10.815432 5.913382 4.987020 41 H 9.475782 10.804054 8.705814 7.186101 6.560457 42 H 11.345799 12.736656 10.670950 7.102411 6.424872 43 H 6.846731 8.272374 6.547569 5.768497 4.455520 44 H 7.936097 9.322597 7.764229 4.010266 2.516385 45 H 2.113898 1.085008 2.663597 10.947732 10.592211 46 H 5.930145 7.014044 5.837464 9.616692 8.439237 47 H 5.854262 6.945573 5.989694 9.026406 7.805649 48 H 8.757089 9.901339 8.581664 1.083090 2.126498 49 H 9.905044 11.128528 9.597587 1.080983 2.143098 16 17 18 19 20 16 O 0.000000 17 N 2.252833 0.000000 18 C 2.858094 1.443573 0.000000 19 P 4.079221 2.696794 1.847131 0.000000 20 O 5.152652 3.956988 2.736392 1.497053 0.000000 21 O 3.902515 3.063020 2.733400 1.470959 2.581849 22 C 4.012528 2.481610 1.538699 2.814081 3.155856 23 C 4.113354 3.045668 2.600020 4.231942 4.609122 24 C 3.605283 3.383584 3.077465 4.861823 5.271544 25 C 5.303121 4.048301 3.796750 5.274650 5.605847 26 C 4.498169 4.537558 4.431374 6.235439 6.637883 27 C 5.953616 5.059518 4.963827 6.567013 6.909815 28 C 5.617478 5.270677 5.228055 6.983418 7.360597 29 H 3.115019 0.996595 2.092824 2.974364 4.288454 30 H 9.671348 8.122325 6.909632 6.012522 4.771069 31 H 7.336039 5.178589 4.723968 4.003785 4.085927 32 H 6.509639 4.846014 4.368583 2.702598 2.945888 33 H 6.597297 4.640565 4.593249 3.425421 4.117841 34 H 11.077458 8.933108 8.819482 7.794366 7.960736 35 H 10.819342 8.812973 8.559621 7.233947 7.265969 36 H 3.224916 2.565262 4.007567 4.943875 6.359452 37 H 4.703579 2.771124 2.138293 2.940799 3.343731 38 H 2.879285 3.169433 2.788463 4.511102 4.942614 39 H 5.948865 4.349860 4.069763 5.264792 5.542435 40 H 4.596348 5.120554 5.068364 6.868618 7.280039 41 H 6.948789 5.930323 5.882490 7.397875 7.715374 42 H 6.427670 6.247861 6.275881 8.047878 8.424999 43 H 4.680951 3.393340 2.144375 2.955761 2.750366 44 H 2.409049 2.030658 1.081275 2.390204 3.018015 45 H 11.487862 9.377674 8.991266 7.838323 7.669368 46 H 8.762629 7.218875 5.991117 5.544919 4.407120 47 H 8.041183 6.673549 5.369848 4.529082 3.172452 48 H 2.854816 2.924620 4.199394 4.729294 6.188010 49 H 2.556911 3.269481 4.577430 5.664734 7.019457 21 22 23 24 25 21 O 0.000000 22 C 4.060636 0.000000 23 C 5.324509 1.519625 0.000000 24 C 5.720822 2.554573 1.392579 0.000000 25 C 6.444839 2.516720 1.391728 2.384589 0.000000 26 C 7.059926 3.824333 2.415728 1.384442 2.753650 27 C 7.663475 3.804372 2.422743 2.765399 1.385845 28 C 7.937433 4.323586 2.805025 2.406560 2.399430 29 H 3.386118 2.778042 3.368930 3.970004 4.086002 30 H 7.145892 6.296421 7.424375 8.433163 7.699604 31 H 5.053886 4.323854 5.505879 6.793452 5.599884 32 H 2.979056 4.909534 6.386581 7.304163 7.079972 33 H 3.741770 4.993486 6.293144 7.328744 6.747199 34 H 8.326755 8.638737 9.737936 11.032819 9.636803 35 H 7.613875 8.576332 9.855771 11.077168 9.987427 36 H 4.836149 4.778647 4.861397 5.013364 5.425408 37 H 4.247751 1.083110 2.138266 3.405476 2.603744 38 H 5.182887 2.771103 2.141971 1.073525 3.364412 39 H 6.520978 2.695119 2.135055 3.362214 1.076275 40 H 7.551146 4.682113 3.383386 2.129207 3.829226 41 H 8.535778 4.651211 3.391320 3.841362 2.134994 42 H 8.969316 5.399165 3.880675 3.381672 3.376949 43 H 4.308174 1.085965 2.127729 2.999916 3.031733 44 H 2.979891 2.157938 2.870465 2.871974 4.227027 45 H 8.497171 8.707468 9.887110 11.193254 9.831122 46 H 6.880686 5.084553 6.004013 7.024136 6.160184 47 H 5.683204 4.896817 6.092393 6.973654 6.612114 48 H 4.113859 5.405876 5.771619 5.764332 6.627666 49 H 5.329106 5.533611 5.427867 5.112689 6.194084 26 27 28 29 30 26 C 0.000000 27 C 2.388839 0.000000 28 C 1.386079 1.383999 0.000000 29 H 5.035172 5.133657 5.547483 0.000000 30 H 9.519801 8.876192 9.726417 8.138031 0.000000 31 H 7.908570 6.912301 7.969981 4.656975 4.795539 32 H 8.637765 8.452379 9.156776 4.619006 5.468481 33 H 8.553970 8.064830 8.889692 4.071847 6.417016 34 H 12.077418 10.818162 11.989613 8.192707 7.395282 35 H 12.246449 11.271780 12.344826 8.201179 6.769644 36 H 5.691292 6.064644 6.191709 2.247960 10.380885 37 H 4.543698 3.982807 4.783679 2.674232 5.997792 38 H 2.124251 3.838416 3.370628 3.966081 8.535397 39 H 3.829891 2.130667 3.369765 4.180641 7.160510 40 H 1.075664 3.366560 2.138105 5.720176 10.341945 41 H 3.368201 1.076019 2.138060 5.875724 9.259261 42 H 2.141738 2.140252 1.075655 6.510507 10.674655 43 H 4.236842 4.263195 4.757067 3.763920 5.496016 44 H 4.209324 5.234521 5.234049 2.921826 7.336704 45 H 12.282121 11.055463 12.228872 8.768497 6.174488 46 H 8.004021 7.257173 8.114278 7.268322 1.749757 47 H 8.136123 7.829169 8.524082 6.835908 1.767360 48 H 6.603723 7.376403 7.371724 2.957589 10.615778 49 H 5.635504 6.639836 6.390779 3.467770 11.383967 31 32 33 34 35 31 H 0.000000 32 H 3.032749 0.000000 33 H 2.489780 1.748424 0.000000 34 H 4.386477 5.592604 4.658341 0.000000 35 H 4.423575 4.713433 4.249090 1.762936 0.000000 36 H 6.640009 6.426598 5.659604 9.593229 9.721155 37 H 3.389717 4.478402 4.298584 7.659286 7.719094 38 H 7.064310 7.120327 7.321213 11.313593 11.203674 39 H 4.832952 6.692800 6.239309 8.737936 9.184138 40 H 8.873957 9.387066 9.376092 13.058565 13.173020 41 H 7.237017 9.079252 8.567192 10.911553 11.514897 42 H 8.969150 10.224137 9.915684 12.911820 13.333524 43 H 4.432151 4.962878 5.349551 8.815791 8.637158 44 H 5.704898 5.082396 5.522640 9.821411 9.469526 45 H 4.410377 5.582624 5.152678 1.761488 1.753312 46 H 4.458064 5.666775 6.378930 7.807547 7.486630 47 H 4.436933 4.615313 5.734594 7.845698 7.175754 48 H 7.194687 6.194826 5.741145 10.039489 9.878391 49 H 8.093367 7.524356 7.051479 11.233400 11.226291 36 37 38 39 40 36 H 0.000000 37 H 4.785978 0.000000 38 H 4.951877 3.767251 0.000000 39 H 5.694503 2.350565 4.259345 0.000000 40 H 6.123626 5.487851 2.433022 4.905474 0.000000 41 H 6.736355 4.644277 4.914376 2.446798 4.262252 42 H 6.937398 5.838229 4.256701 4.260160 2.469003 43 H 5.810426 1.730439 3.122916 3.154398 5.044277 44 H 4.459628 3.032073 2.236146 4.703411 4.655436 45 H 10.449944 7.792519 11.448107 8.926522 13.266763 46 H 9.501813 4.835205 7.257535 5.652452 8.853379 47 H 9.066493 4.809118 6.951500 6.258791 8.890693 48 H 1.757253 5.568989 5.377569 6.944638 6.884408 49 H 1.770036 5.851839 4.797335 6.715816 5.755086 41 42 43 44 45 41 H 0.000000 42 H 2.470064 0.000000 43 H 5.080528 5.809438 0.000000 44 H 6.239697 6.237107 2.469659 0.000000 45 H 11.175025 13.176305 8.665399 9.920440 0.000000 46 H 7.613350 9.026057 4.243218 6.412074 6.858440 47 H 8.379600 9.512252 4.029248 5.679732 6.928595 48 H 8.167768 8.157811 6.290243 4.418549 10.826561 49 H 7.427765 7.024748 6.473177 4.616532 12.009879 46 47 48 49 46 H 0.000000 47 H 1.759913 0.000000 48 H 9.938286 9.197971 0.000000 49 H 10.472881 9.908993 1.750842 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806812 2.561303 -2.379822 2 6 0 3.106734 1.941865 -1.031750 3 8 0 3.716159 2.549829 -0.179915 4 7 0 2.659880 0.693651 -0.867585 5 6 0 2.832535 0.014787 0.386362 6 6 0 4.308885 -0.256772 0.675550 7 8 0 5.040296 -0.769428 -0.124511 8 6 0 2.083366 -1.325998 0.349013 9 8 0 0.700546 -1.108597 0.281255 10 1 0 2.053483 0.263910 -1.553677 11 7 0 4.704870 0.040329 1.933623 12 6 0 6.057061 -0.187975 2.378347 13 1 0 4.107830 0.597480 2.497548 14 6 0 -3.517485 -3.204523 1.635016 15 6 0 -3.304117 -2.329259 0.414330 16 8 0 -4.029565 -2.427160 -0.542383 17 7 0 -2.267944 -1.478940 0.493391 18 6 0 -1.738790 -0.719571 -0.614425 19 15 0 -0.116924 -1.435748 -1.132630 20 8 0 0.484613 -0.579695 -2.203375 21 8 0 -0.230651 -2.892132 -1.305057 22 6 0 -1.635459 0.784096 -0.304743 23 6 0 -2.916541 1.474864 0.132208 24 6 0 -4.157303 1.173909 -0.423862 25 6 0 -2.861509 2.480509 1.092706 26 6 0 -5.295628 1.859232 -0.034977 27 6 0 -3.997954 3.171802 1.481517 28 6 0 -5.223439 2.864569 0.916496 29 1 0 -1.757246 -1.445121 1.348519 30 1 0 3.748574 2.841608 -2.839254 31 1 0 2.417065 0.613620 1.193157 32 1 0 2.459814 -1.918319 -0.475682 33 1 0 2.291284 -1.871972 1.263983 34 1 0 6.069061 -0.258910 3.460930 35 1 0 6.414505 -1.118184 1.960843 36 1 0 -3.152791 -2.738680 2.545383 37 1 0 -0.877859 0.918040 0.457640 38 1 0 -4.246144 0.380707 -1.141769 39 1 0 -1.914841 2.728116 1.540900 40 1 0 -6.242669 1.600743 -0.474693 41 1 0 -3.923743 3.945757 2.225360 42 1 0 -6.110037 3.394559 1.216640 43 1 0 -1.258885 1.289924 -1.188853 44 1 0 -2.420129 -0.875236 -1.439471 45 1 0 6.737988 0.601120 2.076833 46 1 0 2.232541 3.465901 -2.228067 47 1 0 2.261986 1.908781 -3.047701 48 1 0 -2.980518 -4.134090 1.491300 49 1 0 -4.567258 -3.438386 1.743683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2722391 0.1028047 0.0890653 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2637.4982306095 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.72996502 A.U. after 13 cycles Convg = 0.8699D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168652 -0.002833796 -0.000718295 2 6 -0.004980416 0.000850017 -0.000285972 3 8 0.000939066 0.000582932 0.000747296 4 7 0.000421907 -0.000115237 0.001163358 5 6 -0.000749921 0.003158212 0.001421443 6 6 0.000689449 -0.000273313 -0.002337418 7 8 -0.001842174 -0.001288314 0.002477936 8 6 0.003111900 -0.000204538 -0.001702606 9 8 -0.003195744 -0.001680726 0.000862371 10 1 0.002850030 0.000486668 -0.002741288 11 7 0.002867699 0.003105325 0.003050102 12 6 0.000883653 0.000468277 0.000964336 13 1 -0.000595393 -0.002059717 -0.001578062 14 6 0.003516145 -0.001622130 -0.000939955 15 6 -0.003251879 0.003379921 -0.000257050 16 8 -0.001496674 -0.000486071 -0.000352093 17 7 0.010752065 0.005874734 -0.005246680 18 6 -0.005152704 -0.006115099 -0.001340897 19 15 -0.006891953 -0.009236153 0.000879885 20 8 0.006657772 0.006234513 0.000290023 21 8 0.002127269 0.001327021 0.000052524 22 6 -0.000436166 0.001670095 -0.000201212 23 6 0.001490443 0.000391479 0.001124260 24 6 0.000473339 0.000221722 0.000748181 25 6 -0.000511795 0.000075330 0.000110880 26 6 0.000364271 -0.000126151 -0.000541453 27 6 -0.000556562 -0.000014505 0.000156802 28 6 -0.000133257 0.000032395 0.000259998 29 1 -0.003386730 -0.002258260 0.004053301 30 1 -0.000209515 0.000110232 -0.000408469 31 1 -0.001551878 -0.000132187 0.000212238 32 1 -0.001650157 0.001885030 -0.001139382 33 1 -0.000143774 -0.000352591 -0.000240481 34 1 -0.000643330 -0.000081190 0.000041927 35 1 0.000427832 0.000104751 -0.000235961 36 1 -0.000103310 0.000860100 0.000600192 37 1 0.001366516 -0.000004267 -0.002035421 38 1 -0.000285690 -0.000033178 0.000078650 39 1 0.000230630 -0.000285769 0.000155655 40 1 -0.000297715 0.000353415 -0.000201812 41 1 0.000406418 -0.000007788 -0.000345691 42 1 0.000010245 0.000333088 -0.000459390 43 1 -0.000636078 0.000379707 0.003262659 44 1 0.000340019 -0.001663137 0.002502073 45 1 -0.001036872 -0.000434839 -0.001393393 46 1 0.000773239 -0.000170854 -0.001678962 47 1 0.000671186 0.001464740 0.001384685 48 1 -0.000221097 -0.001313572 0.001501402 49 1 -0.001241657 -0.000556320 -0.001720232 ------------------------------------------------------------------- Cartesian Forces: Max 0.010752065 RMS 0.002265036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008329396 RMS 0.001473268 Search for a local minimum. Step number 9 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 4.93D-01 RLast= 4.99D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00233 0.00316 0.00353 0.00415 0.00460 Eigenvalues --- 0.00525 0.00994 0.01006 0.01067 0.01232 Eigenvalues --- 0.01243 0.01264 0.01328 0.01425 0.01726 Eigenvalues --- 0.01913 0.01963 0.01980 0.01999 0.02020 Eigenvalues --- 0.02051 0.02146 0.02155 0.02425 0.02499 Eigenvalues --- 0.02556 0.02670 0.03582 0.03885 0.03995 Eigenvalues --- 0.04865 0.05118 0.05225 0.05253 0.05287 Eigenvalues --- 0.05416 0.05996 0.06231 0.06691 0.06859 Eigenvalues --- 0.06908 0.07322 0.07372 0.07470 0.07731 Eigenvalues --- 0.07825 0.09351 0.09919 0.11332 0.12178 Eigenvalues --- 0.13921 0.14644 0.15499 0.15751 0.15803 Eigenvalues --- 0.15981 0.15992 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16126 0.16322 0.16915 Eigenvalues --- 0.17494 0.18794 0.19313 0.19893 0.20194 Eigenvalues --- 0.21959 0.21995 0.22000 0.22048 0.22077 Eigenvalues --- 0.22440 0.23430 0.24438 0.24918 0.24952 Eigenvalues --- 0.24977 0.24998 0.25039 0.25382 0.25813 Eigenvalues --- 0.26102 0.26631 0.27579 0.29119 0.29385 Eigenvalues --- 0.29530 0.30109 0.30250 0.32671 0.32708 Eigenvalues --- 0.33677 0.33788 0.34834 0.34852 0.34875 Eigenvalues --- 0.34891 0.35242 0.35514 0.38624 0.39272 Eigenvalues --- 0.40554 0.41909 0.42990 0.44751 0.46406 Eigenvalues --- 0.46782 0.47163 0.49982 0.50043 0.50049 Eigenvalues --- 0.50052 0.50056 0.50059 0.50065 0.50071 Eigenvalues --- 0.50083 0.50529 0.51417 0.51867 0.53402 Eigenvalues --- 0.56278 0.57218 0.58823 0.58910 0.60737 Eigenvalues --- 0.74850 0.87487 0.88816 0.90090 0.95801 Eigenvalues --- 1.360081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50443043D-03. Quartic linear search produced a step of -0.23711. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.11111300 RMS(Int)= 0.00209161 Iteration 2 RMS(Cart)= 0.00432001 RMS(Int)= 0.00012056 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00012049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86027 0.00017 0.00032 0.00047 0.00079 2.86107 R2 2.04978 -0.00017 -0.00069 0.00108 0.00039 2.05017 R3 2.04503 0.00167 0.00366 -0.00586 -0.00220 2.04282 R4 2.04290 0.00058 0.00129 -0.00180 -0.00051 2.04239 R5 2.28855 0.00043 -0.00021 0.00100 0.00079 2.28934 R6 2.52451 0.00030 0.00052 -0.00084 -0.00032 2.52419 R7 2.71427 0.00071 -0.00055 0.00199 0.00144 2.71571 R8 1.91145 -0.00275 -0.00253 0.00231 -0.00022 1.91122 R9 2.88886 0.00124 0.00083 0.00095 0.00178 2.89064 R10 2.90327 -0.00268 -0.00149 -0.00395 -0.00544 2.89783 R11 2.05462 -0.00116 -0.00035 -0.00120 -0.00154 2.05308 R12 2.26600 0.00327 0.00025 0.00203 0.00228 2.26828 R13 2.55485 0.00181 0.00112 -0.00008 0.00104 2.55589 R14 2.64835 -0.00481 -0.00144 -0.00525 -0.00669 2.64165 R15 2.04639 -0.00033 -0.00016 -0.00024 -0.00040 2.04599 R16 2.05145 -0.00036 -0.00047 0.00057 0.00010 2.05155 R17 3.14760 -0.00354 -0.00304 0.00641 0.00337 3.15098 R18 2.72430 -0.00059 0.00001 -0.00060 -0.00058 2.72372 R19 1.87539 0.00006 -0.00014 0.00029 0.00016 1.87555 R20 2.05030 -0.00062 -0.00072 -0.00015 -0.00086 2.04943 R21 2.04175 -0.00038 -0.00057 0.00029 -0.00028 2.04147 R22 2.05037 0.00086 0.00142 -0.00127 0.00015 2.05052 R23 2.86696 -0.00075 0.00043 -0.00198 -0.00155 2.86541 R24 2.05171 -0.00039 -0.00087 0.00078 -0.00008 2.05162 R25 2.04674 0.00163 0.00243 -0.00312 -0.00070 2.04605 R26 2.04276 0.00023 0.00103 -0.00157 -0.00054 2.04222 R27 2.27644 0.00137 -0.00053 0.00298 0.00246 2.27890 R28 2.53741 0.00109 0.00118 -0.00285 -0.00167 2.53574 R29 2.72796 0.00486 -0.00113 0.01491 0.01378 2.74174 R30 1.88329 -0.00242 -0.00173 0.00015 -0.00159 1.88171 R31 3.49057 -0.00129 -0.00116 -0.00120 -0.00236 3.48821 R32 2.90772 -0.00250 0.00011 -0.01256 -0.01244 2.89528 R33 2.04331 -0.00110 -0.00085 -0.00047 -0.00133 2.04199 R34 2.82902 -0.00833 -0.00456 -0.00223 -0.00679 2.82223 R35 2.77971 0.00008 -0.00057 -0.00070 -0.00126 2.77845 R36 2.87167 -0.00026 0.00003 -0.00158 -0.00155 2.87012 R37 2.04678 0.00092 0.00181 -0.00251 -0.00070 2.04608 R38 2.05218 -0.00067 -0.00099 0.00116 0.00016 2.05234 R39 2.63159 0.00032 0.00038 -0.00077 -0.00039 2.63120 R40 2.62999 -0.00021 0.00002 -0.00023 -0.00021 2.62978 R41 2.61622 0.00084 0.00019 0.00117 0.00136 2.61758 R42 2.02867 0.00026 0.00060 -0.00054 0.00006 2.02873 R43 2.61887 0.00041 0.00008 0.00033 0.00041 2.61927 R44 2.03386 0.00038 0.00090 -0.00099 -0.00009 2.03377 R45 2.61931 -0.00014 -0.00005 -0.00025 -0.00030 2.61901 R46 2.03271 0.00048 0.00092 -0.00092 0.00000 2.03271 R47 2.61538 0.00014 -0.00013 0.00072 0.00059 2.61597 R48 2.03338 0.00053 0.00098 -0.00102 -0.00004 2.03334 R49 2.03269 0.00057 0.00096 -0.00094 0.00002 2.03272 A1 1.88700 0.00118 0.00297 -0.00070 0.00225 1.88925 A2 1.89901 -0.00024 -0.00215 0.00391 0.00177 1.90078 A3 1.98568 -0.00295 -0.00609 -0.00236 -0.00845 1.97723 A4 1.87981 -0.00022 0.00001 0.00010 0.00010 1.87991 A5 1.90908 0.00090 0.00131 0.00114 0.00244 1.91152 A6 1.90048 0.00144 0.00416 -0.00195 0.00225 1.90273 A7 2.11850 0.00000 0.00040 0.00072 0.00113 2.11963 A8 2.01037 0.00290 0.00152 0.00448 0.00601 2.01637 A9 2.15429 -0.00290 -0.00192 -0.00521 -0.00712 2.14717 A10 2.10445 0.00122 0.00412 -0.00761 -0.00373 2.10072 A11 2.11081 -0.00075 0.00065 -0.00560 -0.00520 2.10561 A12 2.05266 -0.00067 -0.00305 0.00337 0.00007 2.05273 A13 1.94464 0.00224 0.00353 -0.00098 0.00254 1.94718 A14 1.90989 0.00014 0.00007 0.00105 0.00111 1.91101 A15 1.91938 -0.00199 -0.00254 -0.00401 -0.00653 1.91285 A16 1.89705 -0.00193 -0.00256 0.00226 -0.00031 1.89674 A17 1.90340 0.00050 0.00205 -0.00221 -0.00016 1.90324 A18 1.88848 0.00102 -0.00067 0.00412 0.00345 1.89193 A19 2.13980 -0.00057 0.00116 -0.00441 -0.00325 2.13655 A20 2.00408 0.00002 -0.00193 0.00523 0.00330 2.00738 A21 2.13669 0.00055 0.00059 -0.00029 0.00030 2.13698 A22 1.92511 -0.00003 0.00088 -0.00174 -0.00084 1.92427 A23 1.90324 0.00158 0.00030 0.00385 0.00415 1.90738 A24 1.90184 -0.00023 0.00136 -0.00203 -0.00065 1.90119 A25 1.97256 -0.00338 -0.00659 -0.00658 -0.01317 1.95939 A26 1.88362 0.00191 0.00325 0.00341 0.00668 1.89030 A27 1.87570 0.00022 0.00100 0.00326 0.00425 1.87995 A28 2.08844 -0.00791 -0.00300 -0.00389 -0.00689 2.08155 A29 2.12584 0.00027 0.00215 -0.00793 -0.00678 2.11906 A30 2.06682 -0.00050 0.00105 -0.01059 -0.01055 2.05627 A31 2.06905 -0.00007 0.00095 -0.00726 -0.00735 2.06170 A32 1.90555 0.00020 0.00097 -0.00203 -0.00106 1.90449 A33 1.90439 0.00073 0.00101 0.00081 0.00183 1.90622 A34 1.96898 -0.00237 -0.00538 0.00132 -0.00406 1.96492 A35 1.90246 -0.00014 0.00062 -0.00045 0.00017 1.90264 A36 1.89430 0.00092 0.00133 0.00084 0.00217 1.89647 A37 1.88719 0.00071 0.00157 -0.00053 0.00105 1.88824 A38 1.96046 0.00213 0.00388 0.00070 0.00459 1.96505 A39 1.89511 -0.00108 -0.00189 -0.00181 -0.00368 1.89143 A40 1.92013 -0.00312 -0.00730 -0.00016 -0.00746 1.91267 A41 1.88912 -0.00014 0.00140 -0.00137 0.00004 1.88916 A42 1.91212 0.00036 0.00003 0.00186 0.00189 1.91401 A43 1.88506 0.00190 0.00401 0.00072 0.00475 1.88982 A44 2.10299 0.00211 0.00176 0.00110 0.00286 2.10585 A45 2.01142 -0.00235 -0.00205 -0.00071 -0.00277 2.00865 A46 2.16874 0.00024 0.00029 -0.00043 -0.00014 2.16860 A47 2.17828 -0.00195 -0.00070 -0.00668 -0.00756 2.17073 A48 2.05721 0.00223 0.00362 0.00105 0.00447 2.06168 A49 2.04068 -0.00045 -0.00173 -0.00088 -0.00277 2.03791 A50 1.91049 0.00209 0.00977 -0.01540 -0.00565 1.90484 A51 1.96516 -0.00274 -0.00653 0.00679 0.00030 1.96546 A52 1.85339 0.00078 0.00167 0.00440 0.00609 1.85949 A53 1.95670 0.00062 0.00026 0.00116 0.00138 1.95808 A54 1.85813 -0.00135 -0.00321 -0.00302 -0.00617 1.85196 A55 1.91407 0.00068 -0.00186 0.00580 0.00395 1.91802 A56 1.68770 -0.00133 0.00071 -0.01240 -0.01170 1.67600 A57 1.87299 -0.00114 -0.00300 0.00011 -0.00285 1.87013 A58 1.90913 -0.00052 -0.00326 0.00381 0.00053 1.90966 A59 1.90896 -0.00128 -0.00810 0.00900 0.00088 1.90984 A60 1.92717 0.00060 0.00290 -0.00338 -0.00051 1.92666 A61 2.10992 0.00272 0.00878 0.00014 0.00889 2.11881 A62 2.03250 -0.00118 -0.00284 0.00150 -0.00135 2.03115 A63 1.88545 0.00296 0.00647 0.00076 0.00724 1.89269 A64 1.89085 -0.00308 -0.00719 -0.00252 -0.00974 1.88111 A65 1.90822 -0.00185 -0.00550 0.00492 -0.00061 1.90761 A66 1.89093 0.00317 0.00853 -0.00524 0.00328 1.89421 A67 1.84720 0.00004 0.00091 0.00045 0.00131 1.84851 A68 2.13894 0.00019 0.00182 -0.00337 -0.00154 2.13739 A69 2.08699 0.00000 -0.00057 0.00104 0.00048 2.08746 A70 2.05666 -0.00019 -0.00122 0.00233 0.00110 2.05777 A71 2.10999 0.00002 0.00055 -0.00117 -0.00063 2.10936 A72 2.09491 0.00003 0.00041 -0.00092 -0.00050 2.09441 A73 2.07780 -0.00005 -0.00090 0.00206 0.00117 2.07897 A74 2.11957 0.00013 0.00085 -0.00166 -0.00081 2.11876 A75 2.08107 -0.00017 -0.00027 0.00022 -0.00005 2.08102 A76 2.08254 0.00005 -0.00058 0.00145 0.00087 2.08340 A77 2.10486 0.00005 0.00026 -0.00025 0.00001 2.10487 A78 2.08303 0.00012 -0.00002 0.00029 0.00027 2.08330 A79 2.09527 -0.00016 -0.00024 -0.00004 -0.00028 2.09500 A80 2.09537 0.00019 0.00010 0.00026 0.00037 2.09574 A81 2.08999 -0.00006 -0.00030 0.00029 -0.00001 2.08999 A82 2.09782 -0.00013 0.00019 -0.00055 -0.00036 2.09746 A83 2.07987 -0.00020 -0.00054 0.00047 -0.00006 2.07981 A84 2.10132 0.00009 0.00014 -0.00006 0.00008 2.10140 A85 2.10197 0.00011 0.00039 -0.00042 -0.00002 2.10195 D1 1.01133 0.00031 -0.00128 0.02914 0.02786 1.03919 D2 -2.12358 0.00014 -0.00534 0.03012 0.02478 -2.09880 D3 -1.02561 0.00006 -0.00174 0.02730 0.02555 -1.00006 D4 2.12267 -0.00011 -0.00579 0.02828 0.02247 2.14514 D5 3.13561 0.00036 -0.00151 0.02854 0.02705 -3.12053 D6 0.00070 0.00019 -0.00557 0.02952 0.02397 0.02466 D7 -3.09686 0.00127 -0.00438 0.04445 0.04005 -3.05681 D8 -0.14662 -0.00006 0.00775 -0.01619 -0.00842 -0.15504 D9 0.05157 0.00108 -0.00852 0.04542 0.03688 0.08845 D10 3.00181 -0.00025 0.00361 -0.01522 -0.01159 2.99022 D11 -1.16066 -0.00037 0.02830 -0.03386 -0.00556 -1.16622 D12 3.02416 0.00053 0.02921 -0.03675 -0.00754 3.01662 D13 0.95201 0.00039 0.03149 -0.04001 -0.00850 0.94350 D14 2.16607 0.00093 0.01631 0.02572 0.04202 2.20809 D15 0.06771 0.00183 0.01721 0.02284 0.04004 0.10775 D16 -2.00444 0.00169 0.01949 0.01957 0.03908 -1.96537 D17 -0.87307 -0.00080 0.01800 -0.07457 -0.05659 -0.92966 D18 2.34449 -0.00073 0.02052 -0.08223 -0.06172 2.28277 D19 1.23285 -0.00050 0.01859 -0.07240 -0.05381 1.17904 D20 -1.83278 -0.00043 0.02111 -0.08006 -0.05894 -1.89173 D21 -2.99505 -0.00009 0.01748 -0.06742 -0.04994 -3.04498 D22 0.22250 -0.00002 0.02000 -0.07508 -0.05506 0.16744 D23 -1.16451 0.00384 0.00491 0.06355 0.06846 -1.09606 D24 1.01133 0.00065 -0.00259 0.05672 0.05413 1.06547 D25 3.05392 0.00167 -0.00044 0.06165 0.06121 3.11513 D26 2.99145 0.00222 0.00215 0.06270 0.06484 3.05629 D27 -1.11589 -0.00098 -0.00535 0.05587 0.05052 -1.06537 D28 0.92670 0.00005 -0.00320 0.06079 0.05760 0.98429 D29 0.92672 0.00212 0.00149 0.06177 0.06326 0.98998 D30 3.10256 -0.00107 -0.00601 0.05494 0.04893 -3.13169 D31 -1.13803 -0.00005 -0.00386 0.05986 0.05601 -1.08202 D32 3.11433 0.00051 -0.00556 0.03878 0.03312 -3.13574 D33 -0.25171 -0.00110 0.02469 -0.09501 -0.07021 -0.32192 D34 0.04855 0.00063 -0.00307 0.03134 0.02816 0.07671 D35 2.96569 -0.00098 0.02718 -0.10245 -0.07516 2.89053 D36 1.89508 -0.00003 0.01422 0.00228 0.01652 1.91160 D37 -0.24050 0.00033 0.01778 0.00323 0.02100 -0.21951 D38 -2.31222 0.00082 0.01840 0.00088 0.01927 -2.29295 D39 -3.00694 0.00147 0.01080 -0.01997 -0.00917 -3.01612 D40 -1.03931 -0.00072 0.00161 -0.01503 -0.01341 -1.05273 D41 1.27892 0.00155 0.00826 -0.01191 -0.00365 1.27526 D42 -2.75758 -0.00112 0.01591 -0.07502 -0.05908 -2.81667 D43 -0.67995 -0.00074 0.01784 -0.07628 -0.05842 -0.73836 D44 1.41793 -0.00088 0.01705 -0.07553 -0.05846 1.35947 D45 0.60873 0.00055 -0.01438 0.05934 0.04495 0.65368 D46 2.68637 0.00092 -0.01245 0.05809 0.04561 2.73198 D47 -1.49894 0.00079 -0.01324 0.05883 0.04557 -1.45337 D48 -2.67062 0.00021 0.00140 -0.00189 -0.00050 -2.67112 D49 0.47953 0.00033 0.00153 0.00313 0.00465 0.48419 D50 1.52393 -0.00022 -0.00151 0.00057 -0.00095 1.52298 D51 -1.60910 -0.00010 -0.00138 0.00559 0.00421 -1.60490 D52 -0.53565 -0.00009 -0.00115 0.00087 -0.00028 -0.53592 D53 2.61451 0.00003 -0.00102 0.00589 0.00488 2.61939 D54 2.94981 -0.00077 0.01286 -0.04234 -0.02958 2.92023 D55 -0.06060 0.00082 -0.00148 0.01826 0.01688 -0.04372 D56 -0.18286 -0.00065 0.01299 -0.03712 -0.02423 -0.20709 D57 3.08992 0.00094 -0.00135 0.02349 0.02223 3.11215 D58 -1.86614 -0.00069 0.00457 -0.01821 -0.01365 -1.87979 D59 2.22818 -0.00110 0.00167 -0.01295 -0.01137 2.21681 D60 0.13326 -0.00086 0.00657 -0.02683 -0.02039 0.11287 D61 1.14539 -0.00209 0.01899 -0.07816 -0.05903 1.08636 D62 -1.04348 -0.00249 0.01609 -0.07290 -0.05675 -1.10023 D63 -3.13840 -0.00225 0.02099 -0.08678 -0.06577 3.07902 D64 -1.12109 0.00086 -0.00446 0.03107 0.02664 -1.09445 D65 -3.05903 0.00299 0.00054 0.03383 0.03443 -3.02460 D66 0.86157 -0.00015 -0.00689 0.02863 0.02178 0.88335 D67 1.07265 -0.00069 -0.00534 0.02914 0.02378 1.09642 D68 -0.86529 0.00145 -0.00034 0.03190 0.03157 -0.83372 D69 3.05531 -0.00170 -0.00777 0.02670 0.01891 3.07422 D70 -3.11744 -0.00036 -0.00948 0.03498 0.02546 -3.09198 D71 1.22781 0.00178 -0.00448 0.03774 0.03325 1.26106 D72 -1.13478 -0.00137 -0.01192 0.03254 0.02059 -1.11419 D73 -0.97810 0.00115 -0.00275 0.00505 0.00230 -0.97580 D74 1.17604 0.00026 -0.00691 0.01328 0.00640 1.18244 D75 -3.11366 0.00025 -0.00632 0.01293 0.00664 -3.10702 D76 3.14157 0.00001 -0.01086 0.01939 0.00851 -3.13311 D77 -0.98748 -0.00089 -0.01501 0.02762 0.01261 -0.97487 D78 1.00600 -0.00089 -0.01442 0.02726 0.01285 1.01886 D79 1.08142 0.00086 -0.00584 0.01864 0.01276 1.09418 D80 -3.04763 -0.00003 -0.00999 0.02687 0.01687 -3.03076 D81 -1.05415 -0.00004 -0.00941 0.02652 0.01711 -1.03704 D82 -0.67090 0.00156 -0.00160 0.04138 0.03974 -0.63116 D83 2.50867 0.00157 -0.00297 0.04157 0.03858 2.54724 D84 -2.81322 -0.00003 -0.00372 0.03524 0.03155 -2.78167 D85 0.36635 -0.00002 -0.00508 0.03543 0.03038 0.39673 D86 1.46462 -0.00082 -0.00639 0.03493 0.02855 1.49317 D87 -1.63900 -0.00080 -0.00775 0.03512 0.02738 -1.61162 D88 -3.09960 0.00010 -0.00191 0.00506 0.00315 -3.09645 D89 0.07574 -0.00004 -0.00452 0.00623 0.00172 0.07745 D90 0.00464 0.00008 -0.00056 0.00484 0.00429 0.00893 D91 -3.10320 -0.00006 -0.00317 0.00602 0.00285 -3.10035 D92 3.09701 -0.00008 0.00186 -0.00435 -0.00249 3.09452 D93 -0.04152 -0.00003 0.00245 -0.00452 -0.00207 -0.04359 D94 -0.00838 -0.00007 0.00050 -0.00405 -0.00355 -0.01193 D95 3.13626 -0.00002 0.00110 -0.00422 -0.00313 3.13314 D96 0.00279 -0.00007 -0.00012 -0.00236 -0.00247 0.00031 D97 -3.13265 -0.00006 -0.00017 -0.00233 -0.00250 -3.13515 D98 3.11096 0.00007 0.00249 -0.00358 -0.00109 3.10987 D99 -0.02448 0.00008 0.00244 -0.00355 -0.00111 -0.02559 D100 0.00468 0.00004 0.00023 0.00073 0.00096 0.00565 D101 -3.13950 0.00001 -0.00007 0.00059 0.00052 -3.13897 D102 -3.13997 -0.00001 -0.00036 0.00090 0.00054 -3.13943 D103 -0.00096 -0.00004 -0.00066 0.00076 0.00010 -0.00086 D104 -0.00661 0.00004 0.00085 -0.00107 -0.00022 -0.00683 D105 -3.14099 0.00002 0.00040 -0.00053 -0.00012 -3.14111 D106 3.12878 0.00003 0.00091 -0.00110 -0.00019 3.12859 D107 -0.00560 0.00001 0.00046 -0.00055 -0.00009 -0.00569 D108 0.00292 -0.00002 -0.00090 0.00187 0.00096 0.00389 D109 3.13730 0.00000 -0.00046 0.00133 0.00087 3.13817 D110 -3.13607 0.00001 -0.00061 0.00201 0.00141 -3.13467 D111 -0.00170 0.00003 -0.00016 0.00147 0.00131 -0.00039 Item Value Threshold Converged? Maximum Force 0.008329 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.479065 0.001800 NO RMS Displacement 0.112555 0.001200 NO Predicted change in Energy=-1.640845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997347 -4.001626 -1.516032 2 6 0 0.241903 -3.545759 -0.775307 3 8 0 1.330260 -4.022988 -1.010640 4 7 0 0.046477 -2.596998 0.144408 5 6 0 1.163586 -2.014005 0.835362 6 6 0 1.856342 -3.031617 1.743337 7 8 0 1.260082 -3.670612 2.566097 8 6 0 0.677985 -0.840123 1.694262 9 8 0 0.137479 0.161893 0.883121 10 1 0 -0.847976 -2.131502 0.222802 11 7 0 3.200728 -3.095369 1.609659 12 6 0 3.990919 -4.011766 2.392761 13 1 0 3.602410 -2.718741 0.783915 14 6 0 -0.317929 4.985621 0.833305 15 6 0 -1.276025 4.005128 0.185324 16 8 0 -2.424751 4.310891 -0.017726 17 7 0 -0.749268 2.807518 -0.112718 18 6 0 -1.526536 1.641001 -0.487028 19 15 0 -1.508215 0.429296 0.905348 20 8 0 -2.166313 -0.838439 0.469254 21 8 0 -1.878917 1.090817 2.165002 22 6 0 -1.054455 1.016329 -1.803957 23 6 0 -1.021268 1.935114 -3.012879 24 6 0 -1.974320 2.928154 -3.223275 25 6 0 -0.033646 1.765306 -3.978470 26 6 0 -1.942878 3.712713 -4.364395 27 6 0 -0.001110 2.546188 -5.123166 28 6 0 -0.959732 3.524680 -5.322957 29 1 0 0.218410 2.661456 0.071113 30 1 0 -1.126552 -5.064347 -1.340127 31 1 0 1.882013 -1.636360 0.113139 32 1 0 -0.032245 -1.202667 2.426628 33 1 0 1.523969 -0.423848 2.232431 34 1 0 5.025435 -3.686409 2.383412 35 1 0 3.630947 -4.011055 3.411322 36 1 0 0.715051 4.808310 0.550112 37 1 0 -0.069912 0.593305 -1.648880 38 1 0 -2.728772 3.113704 -2.482401 39 1 0 0.718432 1.009198 -3.833758 40 1 0 -2.687554 4.477046 -4.499680 41 1 0 0.773346 2.390580 -5.853765 42 1 0 -0.938076 4.136069 -6.207714 43 1 0 -1.707420 0.177348 -2.025887 44 1 0 -2.550750 1.971702 -0.583251 45 1 0 3.943427 -5.028779 2.017463 46 1 0 -0.843374 -3.860174 -2.576633 47 1 0 -1.892169 -3.474577 -1.216674 48 1 0 -0.397481 4.880836 1.908004 49 1 0 -0.599205 5.995157 0.569441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514011 0.000000 3 O 2.381939 1.211466 0.000000 4 N 2.412386 1.335745 2.239571 0.000000 5 C 3.761559 2.406247 2.733407 1.437092 0.000000 6 C 4.439363 3.035510 2.973881 2.453789 1.529661 7 O 4.676466 3.495320 3.594738 2.913771 2.397729 8 C 4.807060 3.689093 4.227598 2.426409 1.533466 9 O 4.937475 4.063000 4.745764 2.857527 2.406182 10 H 2.557972 2.045527 3.137485 1.011375 2.106044 11 N 5.311787 3.826952 3.350387 3.513493 2.432864 12 C 6.337315 4.930409 4.319996 4.755552 3.796096 13 H 5.300312 3.795805 3.175554 3.615031 2.539125 14 C 9.314054 8.699741 9.341932 7.622564 7.154695 15 C 8.190262 7.761625 8.524887 6.733406 6.527191 16 O 8.566233 8.331382 9.194537 7.338405 7.321764 17 N 6.956672 6.464176 7.196284 5.468832 5.273040 18 C 5.760046 5.487528 6.365235 4.564397 4.727001 19 P 5.075150 4.657100 5.617009 3.486339 3.621207 20 O 3.913259 3.831191 4.955549 2.845083 3.550243 21 O 6.345089 5.885672 6.821621 4.624924 4.545843 22 C 5.026534 4.852970 5.631247 4.250214 4.590059 23 C 6.122582 6.053289 6.711008 5.625708 5.931112 24 C 7.203542 7.267445 8.008394 6.778807 7.123477 25 C 6.344275 6.208349 6.646247 6.002853 6.236148 26 C 8.277574 8.386909 9.044456 8.006204 8.335640 27 C 7.541735 7.488308 7.863808 7.362198 7.593150 28 C 8.434417 8.492124 8.989296 8.269189 8.550463 29 H 6.956563 6.264703 6.862084 5.261776 4.830877 30 H 1.084902 2.120802 2.688665 3.109285 4.391136 31 H 4.066865 2.669288 2.695051 2.071955 1.086443 32 H 4.930534 3.977138 4.650316 2.675610 2.149514 33 H 5.762682 4.520676 4.848591 3.356398 2.147155 34 H 7.181847 5.734061 5.028636 5.566864 4.484112 35 H 6.760178 5.406475 4.984681 5.051802 4.087988 36 H 9.209573 8.471781 8.989229 7.446487 6.842991 37 H 4.689475 4.241723 4.866004 3.661620 3.806710 38 H 7.386449 7.489161 8.341115 6.871263 7.242334 39 H 5.781359 5.507162 5.802346 5.411283 5.580197 40 H 9.145865 9.317622 10.028300 8.892951 9.242711 41 H 7.925376 7.830280 8.056045 7.834689 8.018546 42 H 9.393481 9.482293 9.936052 9.308759 9.583596 43 H 4.269425 4.384671 5.282145 3.934887 4.607760 44 H 6.242098 6.186936 7.154104 5.305478 5.629797 45 H 6.160510 4.868284 4.124277 4.960656 4.267756 46 H 1.081014 2.126372 2.683939 3.129139 4.367830 47 H 1.080788 2.180399 3.275249 2.526071 3.960021 48 H 9.538449 8.866594 9.527941 7.695803 7.150268 49 H 10.219755 9.671861 10.323891 8.626859 8.205171 6 7 8 9 10 6 C 0.000000 7 O 1.200322 0.000000 8 C 2.488691 3.018377 0.000000 9 O 3.727327 4.333675 1.397903 0.000000 10 H 3.230413 3.507677 2.482219 2.582015 0.000000 11 N 1.352520 2.238702 3.384897 4.530023 4.386846 12 C 2.436978 2.757517 4.639262 5.877707 5.626634 13 H 2.016714 3.093337 3.593077 4.507066 4.523896 14 C 8.356538 8.967890 5.972636 4.845434 7.162898 15 C 7.858429 8.427153 5.437969 4.153958 6.151655 16 O 8.679949 9.162888 6.252265 4.958904 6.636904 17 N 6.658051 7.292441 4.313642 2.962659 4.951387 18 C 6.184800 6.730530 3.971638 2.614194 3.898215 19 P 4.899019 5.218314 2.648260 1.667425 2.731204 20 O 4.755531 4.915093 3.096882 2.545468 1.862999 21 O 5.578927 5.717114 3.238498 2.563586 3.901066 22 C 6.118979 6.813360 4.322649 3.061234 3.749564 23 C 7.454573 8.231264 5.722462 4.434616 5.199715 24 C 8.652172 9.355314 6.739199 5.382786 6.224486 25 C 7.702052 8.605481 6.282879 5.122039 5.787827 26 C 9.860246 10.620930 8.019012 6.668780 7.509730 27 C 9.039408 9.968148 7.642355 6.463710 7.153834 28 C 10.042302 10.905823 8.424665 7.143361 7.922142 29 H 6.155505 6.885137 3.886757 2.629396 4.912499 30 H 4.747357 4.785092 5.505265 5.818435 3.334956 31 H 2.145915 3.246843 2.140941 2.621065 2.776694 32 H 2.716377 2.789321 1.082694 2.067183 2.526856 33 H 2.673975 3.274514 1.085633 2.021407 3.546944 34 H 3.298727 3.769815 5.241812 6.399407 6.448482 35 H 2.625013 2.539942 4.660804 6.000801 5.810347 36 H 8.011915 8.732317 5.763267 4.694004 7.121178 37 H 5.325190 6.141327 3.713578 2.576849 3.396049 38 H 8.754719 9.350146 6.684553 5.315573 6.194167 39 H 6.980474 7.946833 5.829291 4.827461 5.364076 40 H 10.770436 11.484484 8.829725 7.454925 8.328193 41 H 9.396226 10.386002 8.210922 7.124395 7.746133 42 H 11.063621 11.948051 9.477096 8.199441 8.980095 43 H 6.099583 6.685745 4.534855 3.444737 3.335571 44 H 7.061776 7.501769 4.849552 3.556997 4.515024 45 H 2.901676 3.057116 5.320941 6.535675 5.879844 46 H 5.161116 5.559509 5.447548 5.395275 3.290162 47 H 4.796792 4.927928 4.692503 4.663960 2.228515 48 H 8.228837 8.735437 5.825091 4.858497 7.226046 49 H 9.428171 10.043439 7.043968 5.887960 8.137852 11 12 13 14 15 11 N 0.000000 12 C 1.441330 0.000000 13 H 0.992497 2.100295 0.000000 14 C 8.847941 10.097081 8.644576 0.000000 15 C 8.513936 9.842970 8.328737 1.516309 0.000000 16 O 9.441773 10.781367 9.294354 2.370277 1.205940 17 N 7.308428 8.674642 7.090881 2.413534 1.341854 18 C 7.012583 8.407690 6.850455 3.793480 2.470609 19 P 5.923974 7.223289 6.003613 4.709784 3.654986 20 O 5.932907 7.188977 6.075583 6.121171 4.932887 21 O 6.605706 7.780951 6.816530 4.402227 3.574327 22 C 6.831209 8.267405 6.506475 4.822126 3.597117 23 C 8.031119 9.471449 7.579737 4.959174 3.818162 24 C 9.296300 10.737151 8.890720 4.840727 3.642257 25 C 8.081740 9.495487 7.483842 5.796933 4.888507 26 C 10.416141 11.854816 9.930706 5.592570 4.607618 27 C 9.349324 10.743938 8.694736 6.444436 5.651016 28 C 10.449672 11.867572 9.853290 6.359703 5.538234 29 H 6.663511 8.009604 6.395785 2.504064 2.012917 30 H 5.594950 6.421128 5.690035 10.314046 9.198083 31 H 2.471294 3.909823 2.140387 7.014913 6.465663 32 H 3.834302 4.906937 4.267049 6.396499 5.804443 33 H 3.215025 4.357143 3.418282 5.883239 5.625517 34 H 2.068230 1.084513 2.349419 10.303323 10.183306 35 H 2.066291 1.080299 2.928166 10.157754 9.937033 36 H 8.352805 9.587512 8.065234 1.085673 2.177741 37 H 5.909439 7.350638 5.511269 5.051257 4.057037 38 H 9.510863 10.940465 9.207068 4.506678 3.165733 39 H 7.255347 8.642268 6.598315 6.218317 5.395042 40 H 11.372658 12.812793 10.920594 5.857858 4.915728 41 H 9.575517 10.924651 8.841242 7.255483 6.578548 42 H 11.425179 12.831616 10.792928 7.119148 6.403303 43 H 6.929487 8.339316 6.669079 5.764126 4.441560 44 H 7.972676 9.351575 7.856893 4.009468 2.520011 45 H 2.110920 1.085090 2.640873 10.947584 10.592964 46 H 5.870667 6.934569 5.688685 9.494833 8.347369 47 H 5.836914 6.922956 5.896104 8.846220 7.634869 48 H 8.755339 9.928313 8.661194 1.082722 2.122812 49 H 9.907533 11.159401 9.676342 1.080696 2.136784 16 17 18 19 20 16 O 0.000000 17 N 2.253086 0.000000 18 C 2.855757 1.450867 0.000000 19 P 4.093761 2.695997 1.845881 0.000000 20 O 5.178758 3.954707 2.733388 1.493460 0.000000 21 O 3.928246 3.067764 2.731325 1.470291 2.584606 22 C 3.990296 2.482294 1.532115 2.809064 3.137496 23 C 4.072471 3.040725 2.592628 4.225768 4.596626 24 C 3.519999 3.345276 3.056848 4.848410 5.278149 25 C 5.280614 4.067230 3.799255 5.273610 5.577634 26 C 4.414017 4.507864 4.415802 6.224143 6.642821 27 C 5.920618 5.072733 4.963876 6.564722 6.886142 28 C 5.559666 5.263574 5.220702 6.976678 7.351350 29 H 3.116862 0.995755 2.097066 2.942741 4.253785 30 H 9.556629 7.975910 6.771223 5.947096 4.713095 31 H 7.344054 5.169400 4.766497 4.048231 4.141550 32 H 6.488318 4.800415 4.336905 2.675086 2.918600 33 H 6.563029 4.594459 4.578716 3.418061 4.110822 34 H 11.190511 9.041512 8.919027 7.862079 7.968449 35 H 10.848255 8.837312 8.587345 7.239310 7.233912 36 H 3.229276 2.566465 4.016493 4.923908 6.339919 37 H 4.693226 2.779219 2.137597 2.935932 3.306248 38 H 2.756865 3.102835 2.756037 4.491398 4.964681 39 H 5.944987 4.385686 4.079174 5.268147 5.500130 40 H 4.492726 5.078357 5.049009 6.854885 7.294956 41 H 6.926382 5.954143 5.886696 7.398498 7.684317 42 H 6.368415 6.240967 6.268803 8.041199 8.416424 43 H 4.651177 3.390584 2.131451 2.948779 2.732788 44 H 2.409875 2.040914 1.080573 2.383657 3.025301 45 H 11.485866 9.379051 8.982145 7.794087 7.568674 46 H 8.707184 7.108998 5.924195 5.564689 4.489819 47 H 7.895228 6.479943 5.180271 4.459891 3.141135 48 H 2.853611 2.916457 4.184193 4.696303 6.157018 49 H 2.552280 3.263266 4.575450 5.649597 7.011697 21 22 23 24 25 21 O 0.000000 22 C 4.054370 0.000000 23 C 5.315906 1.518802 0.000000 24 C 5.693719 2.552585 1.392373 0.000000 25 C 6.449978 2.516252 1.391617 2.385110 0.000000 26 C 7.036438 3.823039 2.415744 1.385163 2.754360 27 C 7.665615 3.803571 2.422281 2.765690 1.386060 28 C 7.927050 4.322518 2.804812 2.407052 2.400141 29 H 3.354111 2.800449 3.402261 3.966382 4.155207 30 H 7.123063 6.098768 7.197336 8.255001 7.402665 31 H 5.078605 4.397142 5.563852 6.843811 5.655293 32 H 2.956131 4.885356 6.357049 7.263384 7.059331 33 H 3.725371 5.001481 6.289373 7.296483 6.767116 34 H 8.398789 8.752992 9.863270 11.143785 9.787187 35 H 7.611899 8.627092 9.913142 11.117082 10.069986 36 H 4.812099 4.801240 4.895402 5.000615 5.507130 37 H 4.250378 1.082739 2.136826 3.399561 2.608044 38 H 5.139327 2.768141 2.141507 1.073555 3.364536 39 H 6.537431 2.695046 2.134881 3.362439 1.076226 40 H 7.519204 4.680865 3.383564 2.130019 3.829938 41 H 8.545438 4.650846 3.390977 3.841631 2.135166 42 H 8.958857 5.398092 3.880476 3.382268 3.377579 43 H 4.292713 1.086050 2.129484 3.011961 3.022534 44 H 2.963142 2.154474 2.871193 2.866496 4.231540 45 H 8.448131 8.724988 9.922114 11.215964 9.895853 46 H 6.933092 4.941849 5.814406 6.912206 5.853787 47 H 5.681437 4.605965 5.766245 6.710303 6.207898 48 H 4.077370 5.398582 5.769010 5.712216 6.670044 49 H 5.313759 5.534347 5.430939 5.067755 6.236586 26 27 28 29 30 26 C 0.000000 27 C 2.388928 0.000000 28 C 1.385920 1.384312 0.000000 29 H 5.044803 5.200193 5.588306 0.000000 30 H 9.319301 8.573112 9.469010 7.967971 0.000000 31 H 7.955544 6.961231 8.016420 4.608748 4.786913 32 H 8.598225 8.429369 9.124917 4.532409 5.504410 33 H 8.523396 8.077857 8.879388 3.986839 6.428271 34 H 12.199889 10.975432 12.133019 8.291538 7.321912 35 H 12.295767 11.358994 12.415686 8.205170 6.805842 36 H 5.693619 6.149485 6.240636 2.255010 10.219289 37 H 4.540125 3.986119 4.783679 2.705320 5.763753 38 H 2.125639 3.838731 3.371522 3.925665 8.411446 39 H 3.830553 2.131349 3.370697 4.269426 6.819832 40 H 1.075662 3.366590 2.137792 5.712543 10.171416 41 H 3.368105 1.075998 2.138106 5.956972 8.919556 42 H 2.141654 2.140531 1.075667 6.552527 10.410407 43 H 4.245335 4.256293 4.757557 3.778495 5.318181 44 H 4.206861 5.238466 5.235255 2.927833 7.218531 45 H 12.320324 11.132299 12.291640 8.763775 6.081066 46 H 7.858347 6.945193 7.879842 7.118259 1.749048 47 H 7.846519 7.422021 8.168269 6.615425 1.768836 48 H 6.564736 7.419235 7.378488 2.946038 10.487544 49 H 5.599799 6.682730 6.399499 3.468485 11.235532 31 32 33 34 35 31 H 0.000000 32 H 3.033926 0.000000 33 H 2.467748 1.751021 0.000000 34 H 4.386108 5.634800 4.788252 0.000000 35 H 4.424473 4.719708 4.324025 1.762553 0.000000 36 H 6.564031 6.341262 5.555180 9.700548 9.719576 37 H 3.447625 4.453841 4.317364 7.780609 7.778311 38 H 7.110504 7.071130 7.268406 11.403745 11.222486 39 H 4.891921 6.681938 6.284995 8.902371 9.283150 40 H 8.918114 9.342567 9.331506 13.172287 13.211936 41 H 7.283497 9.062302 8.594825 11.084274 11.618462 42 H 9.012603 10.191884 9.904068 13.059941 13.408111 43 H 4.555106 4.953336 5.379273 8.927590 8.695063 44 H 5.757817 5.047659 5.501823 9.910292 9.484902 45 H 4.402771 5.532858 5.206282 1.762560 1.753923 46 H 4.428087 5.723015 6.367083 7.686036 7.476491 47 H 4.403623 4.679160 5.733522 7.801201 7.225715 48 H 7.133826 6.116484 5.651274 10.150454 9.876939 49 H 8.037705 7.455150 6.962545 11.342830 11.229192 36 37 38 39 40 36 H 0.000000 37 H 4.818505 0.000000 38 H 4.891599 3.757221 0.000000 39 H 5.800998 2.359692 4.258911 0.000000 40 H 6.098185 5.482933 2.435121 4.906135 0.000000 41 H 6.845324 4.649983 4.914655 2.447787 4.262008 42 H 6.989488 5.838480 4.257907 4.261104 2.468667 43 H 5.826658 1.731066 3.142253 3.137695 5.056453 44 H 4.471724 3.031518 2.223203 4.709539 4.651224 45 H 10.456760 7.820280 11.448452 9.005251 13.296758 46 H 9.346006 4.614374 7.224859 5.265964 8.752620 47 H 8.861453 4.478291 6.760727 5.811076 8.639392 48 H 1.756947 5.580470 5.275730 7.014462 6.816590 49 H 1.770947 5.863540 4.706545 6.781159 5.688747 41 42 43 44 45 41 H 0.000000 42 H 2.470016 0.000000 43 H 5.070034 5.809564 0.000000 44 H 6.245270 6.238572 2.451960 0.000000 45 H 11.271758 13.246775 8.682426 9.896706 0.000000 46 H 7.240532 8.782575 4.165511 6.395270 6.736826 47 H 7.937736 9.151105 3.745066 5.522401 6.850501 48 H 8.235125 8.167729 6.270106 4.393857 10.819239 49 H 7.492293 7.035685 6.466124 4.617945 12.010805 46 47 48 49 46 H 0.000000 47 H 1.760155 0.000000 48 H 9.834432 9.044923 0.000000 49 H 10.348186 9.723057 1.753327 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.617082 2.708567 -2.194146 2 6 0 3.024021 1.997383 -0.921021 3 8 0 3.702523 2.545365 -0.080189 4 7 0 2.589187 0.740239 -0.799688 5 6 0 2.825711 0.003485 0.411296 6 6 0 4.314923 -0.280564 0.614836 7 8 0 4.990211 -0.807656 -0.225958 8 6 0 2.074611 -1.332152 0.352644 9 8 0 0.696562 -1.109496 0.278232 10 1 0 1.920141 0.360579 -1.456282 11 7 0 4.793375 0.027271 1.841877 12 6 0 6.179144 -0.177792 2.181034 13 1 0 4.260953 0.648018 2.404238 14 6 0 -3.435307 -3.220330 1.674752 15 6 0 -3.270012 -2.329781 0.458696 16 8 0 -4.026375 -2.419183 -0.476298 17 7 0 -2.233538 -1.479284 0.513005 18 6 0 -1.728202 -0.730258 -0.622164 19 15 0 -0.107293 -1.442628 -1.144142 20 8 0 0.496255 -0.580141 -2.203515 21 8 0 -0.218420 -2.898932 -1.313214 22 6 0 -1.636191 0.773225 -0.342076 23 6 0 -2.916792 1.455649 0.106387 24 6 0 -4.167744 1.096885 -0.388700 25 6 0 -2.853052 2.509233 1.013302 26 6 0 -5.308851 1.777065 0.003609 27 6 0 -3.992357 3.194335 1.405453 28 6 0 -5.228679 2.831779 0.899111 29 1 0 -1.681855 -1.463942 1.341823 30 1 0 3.518209 2.999002 -2.723891 31 1 0 2.453343 0.569313 1.260731 32 1 0 2.442134 -1.912626 -0.484136 33 1 0 2.281035 -1.892412 1.259341 34 1 0 6.282984 -0.187409 3.260522 35 1 0 6.504380 -1.129916 1.787682 36 1 0 -3.043532 -2.766889 2.580063 37 1 0 -0.864779 0.936860 0.399862 38 1 0 -4.260639 0.264827 -1.060691 39 1 0 -1.897948 2.799374 1.415615 40 1 0 -6.263785 1.475816 -0.389327 41 1 0 -3.912115 4.006578 2.106590 42 1 0 -6.116936 3.357479 1.201929 43 1 0 -1.285547 1.258518 -1.248191 44 1 0 -2.412108 -0.910940 -1.439026 45 1 0 6.825677 0.594294 1.776931 46 1 0 2.082269 3.611647 -1.935276 47 1 0 1.996486 2.104912 -2.841112 48 1 0 -2.897258 -4.143056 1.497645 49 1 0 -4.480757 -3.458223 1.810199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2762206 0.1039551 0.0890622 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2644.3994215918 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73193423 A.U. after 13 cycles Convg = 0.4952D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098113 -0.002181701 0.001299705 2 6 -0.002627101 0.001256931 -0.000390455 3 8 0.001161997 -0.000492981 -0.000376961 4 7 -0.000286681 0.000203398 -0.001382228 5 6 -0.000139108 0.001684375 0.001496250 6 6 -0.001551726 -0.002688205 -0.001590847 7 8 -0.000366403 0.000664683 0.001219785 8 6 0.001604486 -0.001345392 0.000691263 9 8 -0.003855472 0.000338521 -0.000271516 10 1 0.001137482 -0.000825294 0.000950185 11 7 0.002834219 0.003880750 0.002937194 12 6 0.000629369 -0.000350976 0.000449438 13 1 -0.000689931 -0.001703258 -0.001677910 14 6 0.002403783 -0.000790017 -0.001558606 15 6 -0.003340944 0.002742392 0.000312655 16 8 0.000286653 -0.000309677 0.000079271 17 7 0.005317827 0.001546309 -0.006443310 18 6 -0.002837591 -0.002279370 0.002818521 19 15 -0.001997038 -0.003860495 0.000281774 20 8 0.004424175 0.003510188 -0.001268260 21 8 0.001285036 0.000535139 0.000340846 22 6 -0.000754921 0.000464032 -0.002176301 23 6 0.001086106 0.000527264 0.000726894 24 6 0.000127973 0.000244038 -0.000024118 25 6 -0.000677584 0.000283866 -0.000272875 26 6 0.000400504 -0.000378559 -0.000160853 27 6 -0.000442508 -0.000069164 0.000379117 28 6 -0.000049110 -0.000160483 0.000396018 29 1 -0.002711821 -0.002114879 0.003980858 30 1 -0.000313016 0.000355747 -0.000301120 31 1 -0.000650655 0.000516561 0.000046401 32 1 -0.000405278 0.000541611 -0.000629550 33 1 -0.000198648 -0.000297430 -0.000056415 34 1 -0.000407817 0.000040787 0.000063153 35 1 0.000322633 0.000099917 -0.000197076 36 1 -0.000359317 0.000607166 0.000298185 37 1 0.001490339 -0.000043826 -0.001542766 38 1 -0.000116470 0.000195893 -0.000275628 39 1 0.000306075 -0.000345770 0.000069042 40 1 -0.000297469 0.000380066 -0.000098383 41 1 0.000418552 -0.000058793 -0.000380494 42 1 0.000038322 0.000331940 -0.000466127 43 1 -0.000087346 0.000183711 0.002052937 44 1 0.000487175 -0.000260687 0.001728480 45 1 -0.000727132 -0.000578593 -0.000870781 46 1 0.001283871 -0.000019770 -0.002292198 47 1 -0.000148590 0.000813052 0.001389099 48 1 -0.000268753 -0.000892596 0.001766655 49 1 -0.000640037 0.000099581 -0.001068948 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443310 RMS 0.001532047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004558840 RMS 0.000854818 Search for a local minimum. Step number 10 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.20D+00 RLast= 3.50D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00297 0.00343 0.00354 0.00463 Eigenvalues --- 0.00556 0.00895 0.01043 0.01066 0.01220 Eigenvalues --- 0.01236 0.01273 0.01332 0.01428 0.01748 Eigenvalues --- 0.01913 0.01962 0.01980 0.01999 0.02020 Eigenvalues --- 0.02052 0.02146 0.02155 0.02424 0.02500 Eigenvalues --- 0.02575 0.02883 0.03595 0.03793 0.04186 Eigenvalues --- 0.04830 0.05212 0.05238 0.05276 0.05292 Eigenvalues --- 0.05366 0.05984 0.06314 0.06762 0.06898 Eigenvalues --- 0.07116 0.07349 0.07414 0.07462 0.07731 Eigenvalues --- 0.07827 0.09245 0.09905 0.11349 0.12260 Eigenvalues --- 0.13270 0.14841 0.15037 0.15474 0.15748 Eigenvalues --- 0.15967 0.15989 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16067 0.16209 0.16907 Eigenvalues --- 0.17120 0.17609 0.19214 0.19643 0.20170 Eigenvalues --- 0.21937 0.21995 0.22000 0.22123 0.22150 Eigenvalues --- 0.22344 0.23457 0.24379 0.24831 0.24952 Eigenvalues --- 0.24976 0.24997 0.25040 0.25334 0.25619 Eigenvalues --- 0.26019 0.26543 0.28870 0.29308 0.29385 Eigenvalues --- 0.30062 0.30127 0.30844 0.32667 0.32689 Eigenvalues --- 0.33677 0.33693 0.34830 0.34842 0.34870 Eigenvalues --- 0.34892 0.35235 0.35540 0.38629 0.39272 Eigenvalues --- 0.41577 0.41998 0.42908 0.44755 0.45986 Eigenvalues --- 0.46455 0.47005 0.50007 0.50043 0.50049 Eigenvalues --- 0.50053 0.50056 0.50059 0.50065 0.50070 Eigenvalues --- 0.50110 0.50462 0.51526 0.51869 0.53555 Eigenvalues --- 0.56152 0.56909 0.58639 0.58859 0.59069 Eigenvalues --- 0.74853 0.87381 0.88824 0.90169 0.96319 Eigenvalues --- 1.355121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.26202505D-03. Quartic linear search produced a step of 0.53046. Iteration 1 RMS(Cart)= 0.09810621 RMS(Int)= 0.00561169 Iteration 2 RMS(Cart)= 0.00859547 RMS(Int)= 0.00071944 Iteration 3 RMS(Cart)= 0.00007068 RMS(Int)= 0.00071758 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00071758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86107 -0.00033 0.00042 -0.00129 -0.00087 2.86020 R2 2.05017 -0.00036 0.00021 -0.00058 -0.00038 2.04979 R3 2.04282 0.00243 -0.00117 0.00100 -0.00016 2.04266 R4 2.04239 0.00090 -0.00027 0.00060 0.00033 2.04273 R5 2.28934 0.00131 0.00042 0.00232 0.00273 2.29207 R6 2.52419 0.00055 -0.00017 0.00101 0.00084 2.52503 R7 2.71571 0.00081 0.00076 0.00331 0.00407 2.71978 R8 1.91122 -0.00131 -0.00012 -0.00258 -0.00270 1.90852 R9 2.89064 0.00064 0.00094 0.00160 0.00255 2.89319 R10 2.89783 -0.00115 -0.00289 -0.00133 -0.00422 2.89361 R11 2.05308 -0.00028 -0.00082 -0.00155 -0.00237 2.05071 R12 2.26828 0.00066 0.00121 0.00105 0.00226 2.27054 R13 2.55589 0.00181 0.00055 0.00309 0.00364 2.55953 R14 2.64165 0.00090 -0.00355 0.00190 -0.00165 2.64001 R15 2.04599 -0.00034 -0.00021 -0.00073 -0.00094 2.04505 R16 2.05155 -0.00030 0.00005 -0.00049 -0.00043 2.05112 R17 3.15098 -0.00344 0.00179 -0.00135 0.00044 3.15142 R18 2.72372 0.00010 -0.00031 0.00159 0.00128 2.72500 R19 1.87555 0.00047 0.00008 0.00152 0.00160 1.87715 R20 2.04943 -0.00038 -0.00046 -0.00095 -0.00141 2.04802 R21 2.04147 -0.00029 -0.00015 -0.00054 -0.00069 2.04078 R22 2.05052 0.00088 0.00008 0.00083 0.00091 2.05144 R23 2.86541 -0.00015 -0.00082 0.00013 -0.00069 2.86472 R24 2.05162 -0.00052 -0.00004 -0.00147 -0.00151 2.05011 R25 2.04605 0.00186 -0.00037 0.00183 0.00146 2.04751 R26 2.04222 0.00052 -0.00029 0.00015 -0.00014 2.04208 R27 2.27890 -0.00036 0.00130 0.00048 0.00179 2.28068 R28 2.53574 0.00202 -0.00089 0.00219 0.00131 2.53704 R29 2.74174 0.00040 0.00731 0.00904 0.01635 2.75809 R30 1.88171 -0.00159 -0.00084 -0.00263 -0.00347 1.87824 R31 3.48821 -0.00017 -0.00125 0.00064 -0.00062 3.48759 R32 2.89528 0.00134 -0.00660 0.00323 -0.00337 2.89191 R33 2.04199 -0.00070 -0.00070 -0.00169 -0.00239 2.03960 R34 2.82223 -0.00456 -0.00360 -0.00618 -0.00978 2.81245 R35 2.77845 0.00021 -0.00067 -0.00049 -0.00116 2.77729 R36 2.87012 0.00068 -0.00082 0.00299 0.00216 2.87228 R37 2.04608 0.00115 -0.00037 0.00075 0.00038 2.04646 R38 2.05234 -0.00051 0.00009 -0.00063 -0.00055 2.05179 R39 2.63120 0.00057 -0.00021 0.00128 0.00108 2.63228 R40 2.62978 0.00004 -0.00011 0.00039 0.00028 2.63005 R41 2.61758 0.00033 0.00072 0.00109 0.00181 2.61939 R42 2.02873 -0.00007 0.00003 -0.00120 -0.00117 2.02755 R43 2.61927 -0.00003 0.00022 -0.00034 -0.00012 2.61915 R44 2.03377 0.00047 -0.00005 0.00012 0.00007 2.03384 R45 2.61901 -0.00014 -0.00016 -0.00046 -0.00062 2.61838 R46 2.03271 0.00049 0.00000 0.00014 0.00014 2.03285 R47 2.61597 -0.00011 0.00031 -0.00010 0.00022 2.61619 R48 2.03334 0.00057 -0.00002 0.00028 0.00026 2.03360 R49 2.03272 0.00057 0.00001 0.00029 0.00030 2.03301 A1 1.88925 0.00100 0.00120 0.00532 0.00653 1.89578 A2 1.90078 -0.00079 0.00094 -0.00505 -0.00413 1.89665 A3 1.97723 -0.00173 -0.00448 -0.00752 -0.01201 1.96522 A4 1.87991 -0.00006 0.00005 0.00031 0.00037 1.88028 A5 1.91152 0.00025 0.00129 0.00106 0.00237 1.91390 A6 1.90273 0.00138 0.00119 0.00614 0.00730 1.91003 A7 2.11963 -0.00042 0.00060 -0.00124 -0.00071 2.11892 A8 2.01637 0.00065 0.00319 0.00196 0.00508 2.02146 A9 2.14717 -0.00024 -0.00378 -0.00080 -0.00464 2.14253 A10 2.10072 0.00118 -0.00198 0.00168 -0.00071 2.10001 A11 2.10561 -0.00010 -0.00276 -0.00128 -0.00444 2.10116 A12 2.05273 -0.00099 0.00004 -0.00339 -0.00377 2.04895 A13 1.94718 -0.00002 0.00135 -0.00032 0.00101 1.94819 A14 1.91101 0.00007 0.00059 0.00732 0.00791 1.91892 A15 1.91285 -0.00007 -0.00347 -0.00887 -0.01232 1.90053 A16 1.89674 -0.00007 -0.00016 0.00083 0.00065 1.89739 A17 1.90324 0.00028 -0.00008 0.00324 0.00314 1.90638 A18 1.89193 -0.00019 0.00183 -0.00220 -0.00036 1.89158 A19 2.13655 -0.00002 -0.00173 -0.00203 -0.00382 2.13272 A20 2.00738 -0.00062 0.00175 -0.00140 0.00028 2.00766 A21 2.13698 0.00061 0.00016 0.00194 0.00203 2.13901 A22 1.92427 -0.00003 -0.00045 0.00420 0.00373 1.92800 A23 1.90738 -0.00007 0.00220 -0.00023 0.00196 1.90934 A24 1.90119 0.00035 -0.00035 0.00034 -0.00004 1.90115 A25 1.95939 -0.00019 -0.00698 -0.00699 -0.01396 1.94543 A26 1.89030 -0.00014 0.00354 0.00389 0.00743 1.89773 A27 1.87995 0.00010 0.00226 -0.00114 0.00113 1.88108 A28 2.08155 0.00055 -0.00366 -0.00003 -0.00369 2.07786 A29 2.11906 -0.00006 -0.00360 -0.00991 -0.01942 2.09964 A30 2.05627 -0.00051 -0.00560 -0.01826 -0.03015 2.02612 A31 2.06170 0.00011 -0.00390 -0.00995 -0.02033 2.04137 A32 1.90449 0.00007 -0.00056 -0.00120 -0.00176 1.90273 A33 1.90622 0.00039 0.00097 0.00156 0.00253 1.90875 A34 1.96492 -0.00134 -0.00215 -0.00341 -0.00556 1.95936 A35 1.90264 -0.00012 0.00009 -0.00091 -0.00081 1.90182 A36 1.89647 0.00060 0.00115 0.00300 0.00415 1.90062 A37 1.88824 0.00042 0.00056 0.00101 0.00157 1.88981 A38 1.96505 0.00114 0.00243 0.00384 0.00629 1.97134 A39 1.89143 -0.00072 -0.00195 -0.00444 -0.00640 1.88503 A40 1.91267 -0.00156 -0.00396 -0.00486 -0.00883 1.90385 A41 1.88916 0.00002 0.00002 0.00077 0.00080 1.88996 A42 1.91401 0.00008 0.00100 0.00013 0.00115 1.91516 A43 1.88982 0.00107 0.00252 0.00469 0.00718 1.89699 A44 2.10585 0.00078 0.00151 0.00022 0.00167 2.10751 A45 2.00865 -0.00110 -0.00147 -0.00111 -0.00265 2.00600 A46 2.16860 0.00032 -0.00008 0.00119 0.00104 2.16964 A47 2.17073 -0.00027 -0.00401 -0.00202 -0.00718 2.16354 A48 2.06168 0.00132 0.00237 0.00615 0.00725 2.06892 A49 2.03791 -0.00126 -0.00147 -0.01286 -0.01541 2.02250 A50 1.90484 0.00139 -0.00300 -0.00008 -0.00308 1.90175 A51 1.96546 -0.00169 0.00016 -0.00188 -0.00172 1.96374 A52 1.85949 0.00015 0.00323 -0.00257 0.00064 1.86013 A53 1.95808 0.00035 0.00073 0.00197 0.00270 1.96077 A54 1.85196 -0.00055 -0.00327 -0.00047 -0.00375 1.84821 A55 1.91802 0.00040 0.00210 0.00289 0.00499 1.92301 A56 1.67600 0.00114 -0.00620 0.00379 -0.00243 1.67358 A57 1.87013 -0.00162 -0.00151 -0.00783 -0.00936 1.86077 A58 1.90966 -0.00074 0.00028 -0.00647 -0.00619 1.90347 A59 1.90984 -0.00194 0.00047 -0.00161 -0.00119 1.90865 A60 1.92666 0.00036 -0.00027 0.00442 0.00411 1.93077 A61 2.11881 0.00244 0.00471 0.00649 0.01115 2.12996 A62 2.03115 0.00080 -0.00072 0.00893 0.00820 2.03935 A63 1.89269 0.00163 0.00384 0.00686 0.01073 1.90342 A64 1.88111 -0.00228 -0.00517 -0.01061 -0.01576 1.86535 A65 1.90761 -0.00200 -0.00032 -0.01275 -0.01310 1.89451 A66 1.89421 0.00161 0.00174 0.00794 0.00971 1.90392 A67 1.84851 0.00018 0.00069 -0.00120 -0.00044 1.84807 A68 2.13739 0.00147 -0.00082 0.00700 0.00617 2.14356 A69 2.08746 -0.00096 0.00025 -0.00546 -0.00522 2.08225 A70 2.05777 -0.00051 0.00059 -0.00177 -0.00119 2.05658 A71 2.10936 0.00001 -0.00033 -0.00015 -0.00048 2.10888 A72 2.09441 0.00034 -0.00027 0.00238 0.00211 2.09652 A73 2.07897 -0.00035 0.00062 -0.00230 -0.00168 2.07729 A74 2.11876 0.00041 -0.00043 0.00179 0.00136 2.12012 A75 2.08102 -0.00022 -0.00003 -0.00105 -0.00108 2.07994 A76 2.08340 -0.00019 0.00046 -0.00075 -0.00029 2.08312 A77 2.10487 0.00018 0.00000 0.00102 0.00102 2.10589 A78 2.08330 -0.00003 0.00014 -0.00033 -0.00019 2.08311 A79 2.09500 -0.00015 -0.00015 -0.00069 -0.00084 2.09416 A80 2.09574 0.00006 0.00019 -0.00016 0.00003 2.09577 A81 2.08999 -0.00002 0.00000 0.00027 0.00026 2.09025 A82 2.09746 -0.00004 -0.00019 -0.00011 -0.00030 2.09715 A83 2.07981 -0.00014 -0.00003 -0.00069 -0.00073 2.07908 A84 2.10140 0.00009 0.00004 0.00063 0.00067 2.10207 A85 2.10195 0.00005 -0.00001 0.00007 0.00006 2.10201 D1 1.03919 0.00008 0.01478 0.00808 0.02286 1.06204 D2 -2.09880 0.00017 0.01315 0.03039 0.04355 -2.05526 D3 -1.00006 0.00003 0.01355 0.00752 0.02108 -0.97898 D4 2.14514 0.00012 0.01192 0.02982 0.04177 2.18690 D5 -3.12053 -0.00002 0.01435 0.00830 0.02261 -3.09792 D6 0.02466 0.00007 0.01271 0.03060 0.04330 0.06797 D7 -3.05681 -0.00030 0.02124 -0.00367 0.01754 -3.03927 D8 -0.15504 0.00001 -0.00447 -0.01872 -0.02312 -0.17816 D9 0.08845 -0.00021 0.01956 0.01903 0.03853 0.12698 D10 2.99022 0.00010 -0.00615 0.00398 -0.00214 2.98809 D11 -1.16622 -0.00023 -0.00295 -0.02103 -0.02398 -1.19020 D12 3.01662 -0.00017 -0.00400 -0.02674 -0.03075 2.98587 D13 0.94350 0.00006 -0.00451 -0.02314 -0.02763 0.91587 D14 2.20809 -0.00063 0.02229 -0.00668 0.01561 2.22370 D15 0.10775 -0.00058 0.02124 -0.01240 0.00883 0.11658 D16 -1.96537 -0.00034 0.02073 -0.00879 0.01195 -1.95341 D17 -0.92966 -0.00072 -0.03002 -0.12974 -0.15975 -1.08941 D18 2.28277 -0.00033 -0.03274 -0.10662 -0.13937 2.14339 D19 1.17904 -0.00069 -0.02855 -0.12027 -0.14880 1.03023 D20 -1.89173 -0.00030 -0.03127 -0.09714 -0.12843 -2.02015 D21 -3.04498 -0.00081 -0.02649 -0.12060 -0.14707 3.09113 D22 0.16744 -0.00041 -0.02921 -0.09748 -0.12670 0.04075 D23 -1.09606 -0.00022 0.03631 -0.00991 0.02641 -1.06964 D24 1.06547 -0.00053 0.02872 -0.01605 0.01267 1.07813 D25 3.11513 -0.00024 0.03247 -0.01736 0.01512 3.13025 D26 3.05629 -0.00020 0.03440 -0.01459 0.01980 3.07609 D27 -1.06537 -0.00050 0.02680 -0.02073 0.00606 -1.05932 D28 0.98429 -0.00022 0.03055 -0.02204 0.00851 0.99280 D29 0.98998 -0.00038 0.03356 -0.01769 0.01588 1.00585 D30 -3.13169 -0.00069 0.02596 -0.02382 0.00213 -3.12956 D31 -1.08202 -0.00041 0.02971 -0.02513 0.00458 -1.07744 D32 -3.13574 0.00045 0.01757 0.03803 0.05468 -3.08105 D33 -0.32192 -0.00109 -0.03724 -0.09509 -0.13145 -0.45337 D34 0.07671 0.00087 0.01494 0.06135 0.07540 0.15211 D35 2.89053 -0.00067 -0.03987 -0.07178 -0.11073 2.77980 D36 1.91160 -0.00097 0.00876 -0.01350 -0.00474 1.90686 D37 -0.21951 -0.00073 0.01114 -0.01137 -0.00027 -0.21978 D38 -2.29295 -0.00065 0.01022 -0.00828 0.00198 -2.29097 D39 -3.01612 0.00014 -0.00487 -0.01614 -0.02102 -3.03713 D40 -1.05273 -0.00190 -0.00712 -0.01832 -0.02542 -1.07815 D41 1.27526 -0.00055 -0.00194 -0.02085 -0.02279 1.25248 D42 -2.81667 -0.00097 -0.03134 -0.07669 -0.10766 -2.92432 D43 -0.73836 -0.00084 -0.03099 -0.07758 -0.10819 -0.84656 D44 1.35947 -0.00091 -0.03101 -0.07743 -0.10808 1.25139 D45 0.65368 0.00068 0.02384 0.05834 0.08181 0.73549 D46 2.73198 0.00081 0.02420 0.05745 0.08128 2.81326 D47 -1.45337 0.00074 0.02417 0.05759 0.08139 -1.37197 D48 -2.67112 0.00026 -0.00027 0.01856 0.01830 -2.65283 D49 0.48419 0.00013 0.00247 -0.00512 -0.00265 0.48154 D50 1.52298 0.00001 -0.00050 0.01820 0.01771 1.54069 D51 -1.60490 -0.00011 0.00223 -0.00548 -0.00323 -1.60813 D52 -0.53592 0.00002 -0.00015 0.01787 0.01770 -0.51822 D53 2.61939 -0.00011 0.00259 -0.00581 -0.00324 2.61615 D54 2.92023 -0.00041 -0.01569 -0.00578 -0.02175 2.89849 D55 -0.04372 0.00116 0.00895 0.05522 0.06444 0.02073 D56 -0.20709 -0.00054 -0.01285 -0.03042 -0.04354 -0.25063 D57 3.11215 0.00103 0.01179 0.03058 0.04265 -3.12839 D58 -1.87979 -0.00062 -0.00724 -0.01459 -0.02210 -1.90189 D59 2.21681 -0.00091 -0.00603 -0.01574 -0.02204 2.19476 D60 0.11287 -0.00051 -0.01082 -0.01651 -0.02760 0.08526 D61 1.08636 -0.00194 -0.03131 -0.07309 -0.10412 0.98224 D62 -1.10023 -0.00223 -0.03011 -0.07424 -0.10407 -1.20430 D63 3.07902 -0.00183 -0.03489 -0.07500 -0.10963 2.96939 D64 -1.09445 0.00023 0.01413 0.02837 0.04251 -1.05194 D65 -3.02460 0.00199 0.01827 0.03570 0.05398 -2.97061 D66 0.88335 0.00003 0.01155 0.02416 0.03571 0.91906 D67 1.09642 -0.00067 0.01261 0.02728 0.03990 1.13633 D68 -0.83372 0.00109 0.01675 0.03462 0.05137 -0.78235 D69 3.07422 -0.00088 0.01003 0.02308 0.03311 3.10733 D70 -3.09198 -0.00033 0.01350 0.03163 0.04513 -3.04685 D71 1.26106 0.00144 0.01764 0.03897 0.05660 1.31766 D72 -1.11419 -0.00053 0.01092 0.02743 0.03833 -1.07585 D73 -0.97580 0.00106 0.00122 0.01346 0.01465 -0.96115 D74 1.18244 0.00031 0.00340 0.00859 0.01202 1.19445 D75 -3.10702 0.00018 0.00352 0.00522 0.00873 -3.09829 D76 -3.13311 0.00024 0.00451 0.01349 0.01798 -3.11513 D77 -0.97487 -0.00051 0.00669 0.00862 0.01535 -0.95952 D78 1.01886 -0.00064 0.00682 0.00525 0.01207 1.03092 D79 1.09418 0.00044 0.00677 0.01097 0.01770 1.11189 D80 -3.03076 -0.00031 0.00895 0.00610 0.01507 -3.01569 D81 -1.03704 -0.00044 0.00907 0.00273 0.01179 -1.02525 D82 -0.63116 0.00089 0.02108 0.03095 0.05199 -0.57917 D83 2.54724 0.00100 0.02046 0.03868 0.05911 2.60635 D84 -2.78167 -0.00025 0.01674 0.02559 0.04234 -2.73933 D85 0.39673 -0.00014 0.01612 0.03332 0.04946 0.44618 D86 1.49317 -0.00027 0.01514 0.02950 0.04466 1.53783 D87 -1.61162 -0.00016 0.01452 0.03724 0.05178 -1.55984 D88 -3.09645 0.00007 0.00167 0.00378 0.00548 -3.09098 D89 0.07745 0.00005 0.00091 0.00640 0.00733 0.08479 D90 0.00893 -0.00005 0.00227 -0.00390 -0.00163 0.00730 D91 -3.10035 -0.00007 0.00151 -0.00128 0.00023 -3.10012 D92 3.09452 -0.00002 -0.00132 -0.00367 -0.00497 3.08955 D93 -0.04359 -0.00002 -0.00110 -0.00454 -0.00562 -0.04921 D94 -0.01193 0.00004 -0.00188 0.00352 0.00163 -0.01030 D95 3.13314 0.00004 -0.00166 0.00265 0.00099 3.13413 D96 0.00031 0.00001 -0.00131 0.00162 0.00031 0.00063 D97 -3.13515 0.00002 -0.00133 0.00238 0.00105 -3.13410 D98 3.10987 0.00004 -0.00058 -0.00089 -0.00145 3.10842 D99 -0.02559 0.00005 -0.00059 -0.00013 -0.00072 -0.02631 D100 0.00565 0.00001 0.00051 -0.00084 -0.00032 0.00532 D101 -3.13897 -0.00002 0.00028 -0.00190 -0.00162 -3.14059 D102 -3.13943 0.00001 0.00029 0.00003 0.00032 -3.13911 D103 -0.00086 -0.00002 0.00005 -0.00103 -0.00098 -0.00184 D104 -0.00683 0.00004 -0.00011 0.00115 0.00103 -0.00580 D105 -3.14111 0.00002 -0.00006 0.00031 0.00025 -3.14086 D106 3.12859 0.00002 -0.00010 0.00039 0.00029 3.12889 D107 -0.00569 0.00000 -0.00005 -0.00045 -0.00049 -0.00618 D108 0.00389 -0.00005 0.00051 -0.00153 -0.00102 0.00287 D109 3.13817 -0.00003 0.00046 -0.00070 -0.00024 3.13793 D110 -3.13467 -0.00001 0.00075 -0.00047 0.00028 -3.13439 D111 -0.00039 0.00001 0.00070 0.00037 0.00107 0.00068 Item Value Threshold Converged? Maximum Force 0.004559 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.471535 0.001800 NO RMS Displacement 0.100828 0.001200 NO Predicted change in Energy=-1.669070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855423 -3.973243 -1.552965 2 6 0 0.345991 -3.504349 -0.760765 3 8 0 1.448579 -3.974088 -0.947315 4 7 0 0.104703 -2.571474 0.164940 5 6 0 1.192542 -1.965504 0.886630 6 6 0 1.873895 -2.965621 1.824453 7 8 0 1.291523 -3.486433 2.737275 8 6 0 0.676400 -0.786799 1.716648 9 8 0 0.121867 0.189950 0.885895 10 1 0 -0.792684 -2.109699 0.203103 11 7 0 3.201874 -3.132755 1.616946 12 6 0 3.942021 -4.102471 2.385853 13 1 0 3.527675 -2.943068 0.697922 14 6 0 -0.324816 4.963990 0.847824 15 6 0 -1.281432 4.001507 0.172107 16 8 0 -2.415175 4.331562 -0.077417 17 7 0 -0.762383 2.797834 -0.118047 18 6 0 -1.560337 1.634722 -0.493065 19 15 0 -1.530501 0.415187 0.891823 20 8 0 -2.136147 -0.865164 0.434790 21 8 0 -1.922975 1.056284 2.154720 22 6 0 -1.111120 1.019117 -1.820147 23 6 0 -1.062951 1.944763 -3.024762 24 6 0 -1.953838 3.000899 -3.201369 25 6 0 -0.127047 1.709491 -4.027627 26 6 0 -1.910583 3.783081 -4.344897 27 6 0 -0.083458 2.487606 -5.173758 28 6 0 -0.979059 3.530311 -5.338995 29 1 0 0.180381 2.613254 0.136906 30 1 0 -1.002804 -5.031302 -1.364899 31 1 0 1.920489 -1.589989 0.174788 32 1 0 -0.042959 -1.145219 2.441359 33 1 0 1.506850 -0.349906 2.262156 34 1 0 5.002568 -3.935934 2.237342 35 1 0 3.710915 -3.980469 3.433692 36 1 0 0.713285 4.776022 0.594917 37 1 0 -0.133281 0.572382 -1.689681 38 1 0 -2.665501 3.238972 -2.434528 39 1 0 0.576237 0.903299 -3.910208 40 1 0 -2.605398 4.597101 -4.453578 41 1 0 0.651325 2.280706 -5.932280 42 1 0 -0.948186 4.140054 -6.224805 43 1 0 -1.787844 0.196694 -2.031196 44 1 0 -2.582499 1.973331 -0.566778 45 1 0 3.702997 -5.122368 2.100992 46 1 0 -0.644081 -3.852368 -2.606116 47 1 0 -1.755950 -3.430430 -1.302187 48 1 0 -0.439164 4.852724 1.919507 49 1 0 -0.589521 5.975410 0.574497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513552 0.000000 3 O 2.382276 1.212912 0.000000 4 N 2.416194 1.336190 2.238401 0.000000 5 C 3.765209 2.408028 2.731907 1.439247 0.000000 6 C 4.457738 3.050913 2.980033 2.457515 1.531009 7 O 4.822087 3.623622 3.720037 2.977013 2.397480 8 C 4.815628 3.692129 4.225135 2.433044 1.531234 9 O 4.922937 4.050872 4.739202 2.854038 2.406725 10 H 2.561349 2.042222 3.134113 1.009948 2.104548 11 N 5.216935 3.734656 3.218279 3.466386 2.435826 12 C 6.208579 4.815640 4.164582 4.690567 3.791297 13 H 5.033816 3.544844 2.844723 3.484091 2.538520 14 C 9.269275 8.645825 9.287448 7.578525 7.093784 15 C 8.170312 7.736706 8.503892 6.717552 6.498947 16 O 8.577870 8.336216 9.201584 7.352580 7.321069 17 N 6.922075 6.431103 7.171817 5.446227 5.245998 18 C 5.750614 5.487786 6.381118 4.571369 4.737460 19 P 5.068633 4.649197 5.614542 3.481723 3.616999 20 O 3.905327 3.815188 4.942255 2.829438 3.534838 21 O 6.338986 5.869210 6.804017 4.607747 4.521693 22 C 5.006039 4.869005 5.678556 4.279152 4.641279 23 C 6.101807 6.066599 6.756950 5.651019 5.972974 24 C 7.249994 7.318744 8.081314 6.827954 7.160768 25 C 6.240830 6.170922 6.653871 5.996498 6.276689 26 C 8.310765 8.428806 9.110500 8.048626 8.369259 27 C 7.446385 7.454023 7.871687 7.357404 7.628018 28 C 8.405512 8.497199 9.027529 8.288523 8.583603 29 H 6.878262 6.185329 6.795361 5.185356 4.748850 30 H 1.084702 2.125044 2.702102 3.101246 4.391815 31 H 4.046075 2.649354 2.676891 2.064096 1.085189 32 H 4.961093 3.996295 4.659431 2.690371 2.148608 33 H 5.767499 4.520636 4.841362 3.361502 2.144998 34 H 6.977383 5.555053 4.772246 5.490509 4.497034 35 H 6.761526 5.398413 4.930661 5.067028 4.109722 36 H 9.144610 8.398650 8.915356 7.385185 6.764833 37 H 4.604659 4.208600 4.870706 3.657879 3.851759 38 H 7.487963 7.572513 8.435976 6.942085 7.280189 39 H 5.602402 5.422118 5.773095 5.376172 5.623123 40 H 9.215572 9.379822 10.109099 8.947839 9.274155 41 H 7.782067 7.765607 8.037906 7.811436 8.051133 42 H 9.362707 9.485121 9.971744 9.326415 9.614211 43 H 4.299592 4.457013 5.389309 4.008429 4.698032 44 H 6.270335 6.214392 7.194873 5.330265 5.646039 45 H 5.954081 4.698630 3.961454 4.816957 4.212226 46 H 1.080927 2.122895 2.673138 3.143265 4.374096 47 H 1.080964 2.171810 3.269633 2.520375 3.953547 48 H 9.493630 8.811412 9.470736 7.648072 7.086433 49 H 10.177057 9.618936 10.269482 8.584807 8.144402 6 7 8 9 10 6 C 0.000000 7 O 1.201519 0.000000 8 C 2.488550 2.950946 0.000000 9 O 3.729359 4.279193 1.397031 0.000000 10 H 3.236050 3.558278 2.489797 2.567293 0.000000 11 N 1.354445 2.242692 3.448401 4.589253 4.359138 12 C 2.425849 2.743745 4.701680 5.938714 5.581484 13 H 2.001142 3.074830 3.717131 4.631486 4.427736 14 C 8.286547 8.808645 5.901598 4.795043 7.118401 15 C 7.824782 8.322826 5.398758 4.123919 6.130797 16 O 8.675374 9.098525 6.242926 4.951515 6.648384 17 N 6.628776 7.201625 4.276189 2.931016 4.918123 18 C 6.190960 6.692864 3.968575 2.611265 3.885181 19 P 4.887696 5.156758 2.644904 1.667659 2.719147 20 O 4.735348 4.890952 3.091880 2.532862 1.845925 21 O 5.540850 5.595413 3.216460 2.557700 3.887135 22 C 6.170216 6.844179 4.354938 3.087142 3.739577 23 C 7.500121 8.260903 5.741754 4.447067 5.189492 24 C 8.689636 9.374718 6.741787 5.377333 6.249554 25 C 7.752888 8.647189 6.314561 5.149142 5.738324 26 C 9.895865 10.642203 8.019889 6.663530 7.527209 27 C 9.085366 10.008205 7.666604 6.483887 7.109772 28 C 10.082235 10.936927 8.435644 7.149777 7.909444 29 H 6.069567 6.723298 3.781796 2.537087 4.822605 30 H 4.765962 4.947564 5.507400 5.795897 3.322431 31 H 2.148471 3.249375 2.137803 2.628478 2.762645 32 H 2.714547 2.711032 1.082196 2.056529 2.549921 33 H 2.677362 3.179608 1.085404 2.025763 3.553086 34 H 3.301602 3.771450 5.376235 6.532271 6.407667 35 H 2.644657 2.565643 4.728218 6.063409 5.849691 36 H 7.924129 8.555246 5.674912 4.633196 7.059364 37 H 5.375440 6.172680 3.755800 2.616285 3.348283 38 H 8.788743 9.361446 6.678877 5.300110 6.250826 39 H 7.038380 7.998151 5.876051 4.870106 5.279340 40 H 10.801505 11.499473 8.822033 7.441165 8.363718 41 H 9.443809 10.432206 8.241136 7.151161 7.681390 42 H 11.101591 11.979085 9.485770 8.204291 8.966694 43 H 6.186647 6.766554 4.591960 3.486612 3.361828 44 H 7.068995 7.465511 4.842807 3.550255 4.524080 45 H 2.841416 2.982674 5.301430 6.520864 5.734919 46 H 5.172666 5.694937 5.461472 5.396402 3.309183 47 H 4.813284 5.060384 4.692384 4.628288 2.222186 48 H 8.153882 8.556025 5.752378 4.808801 7.179578 49 H 9.358036 9.886476 6.973847 5.837344 8.096184 11 12 13 14 15 11 N 0.000000 12 C 1.442008 0.000000 13 H 0.993344 2.089261 0.000000 14 C 8.864895 10.137660 8.796915 0.000000 15 C 8.548993 9.892401 8.463517 1.515943 0.000000 16 O 9.494110 10.845025 9.425437 2.371842 1.206885 17 N 7.341486 8.718666 7.213068 2.411764 1.342546 18 C 7.061135 8.454555 6.947120 3.795856 2.474250 19 P 5.958948 7.251887 6.074588 4.706083 3.666295 20 O 5.918947 7.157579 6.038692 6.118052 4.948134 21 O 6.640883 7.814369 6.915682 4.419531 3.607862 22 C 6.903157 8.333988 6.599849 4.826838 3.590645 23 C 8.094157 9.533811 7.669623 4.965631 3.807610 24 C 9.349825 10.790555 8.976758 4.785750 3.582413 25 C 8.148022 9.563940 7.571929 5.865227 4.921758 26 C 10.464682 11.905373 10.012280 5.556398 4.565837 27 C 9.407206 10.806541 8.775485 6.515381 5.683776 28 C 10.500560 11.922654 9.932757 6.384371 5.539467 29 H 6.658570 8.019268 6.510900 2.507307 2.016280 30 H 5.493195 6.275520 5.398258 10.259711 9.166878 31 H 2.470201 3.909983 2.165072 6.960532 6.443379 32 H 3.893443 4.962710 4.361337 6.319907 5.759523 33 H 3.321693 4.475165 3.640748 5.795932 5.574731 34 H 2.067000 1.083766 2.351788 10.465201 10.332320 35 H 2.068407 1.079935 2.931589 10.147768 9.963605 36 H 8.353824 9.615604 8.216797 1.084872 2.181179 37 H 5.982063 7.421072 5.609067 5.075612 4.067358 38 H 9.562397 10.990551 9.294369 4.385011 3.048221 39 H 7.330289 8.719325 6.688826 6.319808 5.451158 40 H 11.416056 12.858035 11.000304 5.782778 4.848152 41 H 9.633362 10.989311 8.917442 7.356811 6.630252 42 H 11.472132 12.883974 10.868675 7.147695 6.407084 43 H 7.020787 8.415729 6.749884 5.758152 4.425788 44 H 8.018712 9.391633 7.943845 4.005280 2.520362 45 H 2.108076 1.085573 2.597824 10.932901 10.574035 46 H 5.757037 6.783410 5.398801 9.474165 8.355124 47 H 5.761073 6.820568 5.670507 8.782765 7.591600 48 H 8.781604 9.980370 8.831899 1.083494 2.118347 49 H 9.920687 11.197302 9.823735 1.080623 2.130012 16 17 18 19 20 16 O 0.000000 17 N 2.255148 0.000000 18 C 2.859451 1.459520 0.000000 19 P 4.130384 2.699416 1.845554 0.000000 20 O 5.229357 3.951001 2.727985 1.488283 0.000000 21 O 3.994014 3.089569 2.734385 1.469677 2.587580 22 C 3.963579 2.486482 1.530331 2.809875 3.112224 23 C 4.026433 3.044185 2.598655 4.230585 4.584315 24 C 3.426744 3.311748 3.058789 4.859973 5.310493 25 C 5.264498 4.107670 3.814844 5.276921 5.529783 26 C 4.332070 4.489470 4.424334 6.237821 6.671018 27 C 5.899981 5.110519 4.981714 6.571159 6.849118 28 C 5.512589 5.276530 5.235855 6.987931 7.348173 29 H 3.120165 0.993920 2.093917 2.885917 4.189801 30 H 9.555921 7.931444 6.745874 5.919079 4.677612 31 H 7.343457 5.151363 4.791757 4.055145 4.129076 32 H 6.478177 4.755606 4.317563 2.654941 2.913107 33 H 6.540033 4.552258 4.575765 3.418871 4.108064 34 H 11.346035 9.172031 9.031005 7.963898 7.977473 35 H 10.906270 8.864008 8.644992 7.297625 7.272323 36 H 3.230610 2.568880 4.027509 4.913208 6.322017 37 H 4.683788 2.796147 2.144048 2.939574 3.254441 38 H 2.610055 3.030271 2.750325 4.508503 5.035587 39 H 5.949103 4.445408 4.095949 5.266508 5.418810 40 H 4.388335 5.042906 5.055048 6.871472 7.345249 41 H 6.920177 6.005938 5.907098 7.403304 7.629291 42 H 6.322904 6.255284 6.285242 8.053578 8.415086 43 H 4.616052 3.387866 2.117907 2.942449 2.707387 44 H 2.414275 2.047922 1.079308 2.379503 3.042931 45 H 11.469712 9.359132 8.949306 7.714668 7.415903 46 H 8.746874 7.101385 5.950854 5.588680 4.516277 47 H 7.885630 6.417213 5.133099 4.433202 3.121254 48 H 2.857260 2.911815 4.175292 4.683896 6.146412 49 H 2.541700 3.256761 4.574248 5.648205 7.014629 21 22 23 24 25 21 O 0.000000 22 C 4.057100 0.000000 23 C 5.325042 1.519946 0.000000 24 C 5.698260 2.558399 1.392944 0.000000 25 C 6.470970 2.513559 1.391764 2.384869 0.000000 26 C 7.048447 3.827924 2.416744 1.386123 2.753441 27 C 7.690195 3.802533 2.423277 2.766245 1.385994 28 C 7.947802 4.325023 2.806541 2.408301 2.400207 29 H 3.304518 2.835367 3.462498 3.981110 4.272543 30 H 7.091766 6.068489 7.171071 8.294175 7.300368 31 H 5.069034 4.469660 5.624278 6.890943 5.721824 32 H 2.909164 4.897526 6.361356 7.258246 7.071366 33 H 3.708452 5.039166 6.310379 7.283842 6.817045 34 H 8.537694 8.853979 9.953033 11.229017 9.870847 35 H 7.664553 8.709232 9.980471 11.173762 10.137893 36 H 4.818641 4.824451 4.926775 4.967534 5.610497 37 H 4.268089 1.082942 2.128417 3.390770 2.599817 38 H 5.135823 2.778726 2.142783 1.072934 3.364672 39 H 6.561465 2.688669 2.134385 3.362091 1.076263 40 H 7.528127 4.687194 3.384605 2.130826 3.829092 41 H 8.574719 4.648382 3.391941 3.842321 2.135381 42 H 8.981998 5.400722 3.882364 3.383811 3.377795 43 H 4.275401 1.085761 2.137379 3.043095 3.005418 44 H 2.946609 2.155554 2.889901 2.896925 4.251626 45 H 8.356446 8.733206 9.946454 11.229527 9.945024 46 H 6.956723 4.956535 5.827302 7.002646 5.763879 47 H 5.666455 4.525766 5.686845 6.708803 6.041534 48 H 4.082888 5.397506 5.769847 5.652155 6.733923 49 H 5.336010 5.529125 5.424473 4.996623 6.292176 26 27 28 29 30 26 C 0.000000 27 C 2.388232 0.000000 28 C 1.385590 1.384427 0.000000 29 H 5.082045 5.318698 5.671929 0.000000 30 H 9.348679 8.478596 9.439027 7.880011 0.000000 31 H 7.998409 7.017801 8.063911 4.549358 4.770630 32 H 8.592406 8.437362 9.125282 4.414352 5.523635 33 H 8.509617 8.116241 8.888944 3.880274 6.431901 34 H 12.276023 11.047803 12.203506 8.399832 7.088050 35 H 12.344246 11.415843 12.464658 8.173778 6.808073 36 H 5.680879 6.256937 6.295009 2.274056 10.147386 37 H 4.529632 3.976099 4.773068 2.756803 5.680037 38 H 2.124962 3.838604 3.371185 3.886237 8.503300 39 H 3.829670 2.131146 3.370693 4.411324 6.647666 40 H 1.075736 3.365830 2.137049 5.724400 10.237890 41 H 3.367534 1.076136 2.138143 6.096506 8.778529 42 H 2.141889 2.140803 1.075825 6.638987 10.379569 43 H 4.269713 4.246046 4.765361 3.796622 5.328432 44 H 4.242741 5.266304 5.269654 2.922017 7.224772 45 H 12.343775 11.187982 12.334663 8.723892 5.845104 46 H 7.932684 6.863116 7.879390 7.071646 1.749053 47 H 7.830500 7.267010 8.084014 6.507417 1.770298 48 H 6.523187 7.485634 7.397709 2.928605 10.430674 49 H 5.545444 6.742649 6.410900 3.476827 11.183906 31 32 33 34 35 31 H 0.000000 32 H 3.031549 0.000000 33 H 2.462926 1.751155 0.000000 34 H 4.388257 5.769493 5.008019 0.000000 35 H 4.420461 4.807800 4.405836 1.761137 0.000000 36 H 6.493069 6.248388 5.448355 9.848538 9.680939 37 H 3.517110 4.474796 4.376946 7.881838 7.858450 38 H 7.152531 7.062091 7.235150 11.493691 11.278964 39 H 4.970985 6.702405 6.366682 8.989047 9.360036 40 H 8.954636 9.331693 9.299707 13.246216 13.254416 41 H 7.340936 9.073964 8.648746 11.150007 11.674109 42 H 9.056350 10.190974 9.910371 13.124062 13.451271 43 H 4.670154 4.984888 5.439361 9.022679 8.806250 44 H 5.789998 5.022302 5.488450 10.015775 9.542461 45 H 4.400602 5.474098 5.255989 1.764965 1.755017 46 H 4.407813 5.759081 6.371328 7.439806 7.447260 47 H 4.368625 4.708574 5.730622 7.646003 7.253806 48 H 7.079586 6.033624 5.565226 10.341856 9.876295 49 H 7.980925 7.381548 6.874052 11.500924 11.215537 36 37 38 39 40 36 H 0.000000 37 H 4.858668 0.000000 38 H 4.791268 3.752018 0.000000 39 H 5.942468 2.354499 4.259327 0.000000 40 H 6.044251 5.472555 2.434068 4.905326 0.000000 41 H 6.988186 4.640434 4.914659 2.447787 4.261278 42 H 7.047947 5.827496 4.257618 4.261198 2.468296 43 H 5.841435 1.730709 3.191930 3.101428 5.089196 44 H 4.479599 3.036814 2.257704 4.722405 4.689553 45 H 10.449152 7.843239 11.447301 9.067514 13.312637 46 H 9.302590 4.547437 7.375818 5.079981 8.868675 47 H 8.777356 4.336554 6.825716 5.569746 8.665684 48 H 1.757430 5.607238 5.149601 7.114392 6.736032 49 H 1.770946 5.875999 4.566401 6.870071 5.589726 41 42 43 44 45 41 H 0.000000 42 H 2.470057 0.000000 43 H 5.050852 5.817342 0.000000 44 H 6.272217 6.275264 2.435660 0.000000 45 H 11.342471 13.294542 8.690036 9.847508 0.000000 46 H 7.096199 8.778736 4.246602 6.469555 6.531987 47 H 7.736265 9.066249 3.699797 5.515854 6.651645 48 H 8.333966 8.191265 6.253447 4.366509 10.802448 49 H 7.584766 7.051786 6.451292 4.614229 11.996523 46 47 48 49 46 H 0.000000 47 H 1.764798 0.000000 48 H 9.813352 8.984646 0.000000 49 H 10.329787 9.661900 1.758432 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596771 2.750003 2.108391 2 6 0 -3.017471 2.000671 0.862457 3 8 0 -3.719095 2.519101 0.019777 4 7 0 -2.592162 0.737231 0.771709 5 6 0 -2.827856 -0.024492 -0.426480 6 6 0 -4.315864 -0.330268 -0.617058 7 8 0 -4.939192 -0.992010 0.168567 8 6 0 -2.058582 -1.347010 -0.364484 9 8 0 -0.684768 -1.109319 -0.275971 10 1 0 -1.905000 0.381626 1.420822 11 7 0 -4.845189 0.104529 -1.785514 12 6 0 -6.253403 -0.056473 -2.050838 13 1 0 -4.393515 0.882370 -2.207041 14 6 0 3.371249 -3.222887 -1.716106 15 6 0 3.248501 -2.328630 -0.498190 16 8 0 4.046274 -2.402305 0.404418 17 7 0 2.212682 -1.474934 -0.524893 18 6 0 1.732227 -0.739197 0.640461 19 15 0 0.102460 -1.433527 1.157990 20 8 0 -0.506552 -0.547922 2.187454 21 8 0 0.193356 -2.889415 1.337096 22 6 0 1.670327 0.770195 0.395888 23 6 0 2.951031 1.443132 -0.070149 24 6 0 4.215738 1.019468 0.331491 25 6 0 2.871724 2.562776 -0.893019 26 6 0 5.354067 1.700164 -0.071248 27 6 0 4.007811 3.247610 -1.294628 28 6 0 5.258186 2.819078 -0.882849 29 1 0 1.600681 -1.495185 -1.307785 30 1 0 -3.486761 3.025808 2.663755 31 1 0 -2.467227 0.541471 -1.279281 32 1 0 -2.414337 -1.930749 0.474464 33 1 0 -2.256903 -1.912439 -1.269503 34 1 0 -6.440457 0.144255 -3.099298 35 1 0 -6.545413 -1.072555 -1.830455 36 1 0 2.952145 -2.777273 -2.612057 37 1 0 0.889216 0.979984 -0.324263 38 1 0 4.322132 0.138423 0.934505 39 1 0 1.905683 2.904744 -1.221905 40 1 0 6.319380 1.348132 0.247268 41 1 0 3.914443 4.110708 -1.930562 42 1 0 6.144054 3.344333 -1.193887 43 1 0 1.347355 1.227286 1.326283 44 1 0 2.416090 -0.958085 1.446269 45 1 0 -6.863939 0.611015 -1.450693 46 1 0 -2.097968 3.661956 1.811841 47 1 0 -1.939256 2.169451 2.740148 48 1 0 2.836189 -4.142583 -1.511583 49 1 0 4.413523 -3.457442 -1.878575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2791434 0.1038866 0.0885177 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2645.6043487627 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73408097 A.U. after 16 cycles Convg = 0.6590D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179751 0.000278749 0.001610032 2 6 -0.000914619 -0.001094965 0.003109025 3 8 0.001202856 0.000125197 -0.001751129 4 7 -0.000681772 -0.000699954 -0.002894308 5 6 0.000922418 0.000578410 -0.000303049 6 6 -0.002708136 0.000590344 0.002348007 7 8 0.000474952 0.000517911 -0.001415418 8 6 -0.001874186 -0.002321292 0.002217475 9 8 -0.001977737 0.001947127 -0.001917257 10 1 -0.000503108 -0.000372687 0.001789263 11 7 0.002978995 0.002032946 0.001158957 12 6 0.000193604 -0.001088569 0.000133954 13 1 -0.000866719 -0.001079390 -0.001882090 14 6 0.000207732 -0.000625167 -0.000254398 15 6 -0.000622901 0.002700604 -0.002900053 16 8 0.001099247 -0.001003880 0.001750488 17 7 -0.001746046 -0.003509948 -0.005745007 18 6 0.001337278 0.002834427 0.004429667 19 15 0.004618421 -0.000218738 0.000491735 20 8 -0.000830267 -0.000564155 -0.002144321 21 8 -0.000562538 0.000745359 0.000209883 22 6 -0.000827193 -0.000102248 -0.002469340 23 6 -0.001105705 0.000307488 0.000315177 24 6 0.000551012 0.000075684 -0.000411435 25 6 -0.000335147 0.000307228 -0.000316161 26 6 0.000481231 -0.000542406 0.000188233 27 6 -0.000194407 -0.000093789 0.000523080 28 6 -0.000107717 -0.000280146 0.000413452 29 1 -0.000592660 -0.000849077 0.004027594 30 1 0.000002498 0.000394035 0.000153863 31 1 0.000835072 0.000736882 0.000551618 32 1 0.000864825 -0.000417464 0.000292504 33 1 -0.000168943 0.000055951 -0.000421724 34 1 -0.000035647 0.000053023 -0.000043282 35 1 0.000134137 0.000059171 0.000011050 36 1 -0.000309036 -0.000060766 -0.000170906 37 1 0.001102495 -0.000213399 0.000274664 38 1 -0.000271824 0.000015082 0.000070191 39 1 0.000376690 -0.000365563 -0.000028542 40 1 -0.000333433 0.000331332 0.000024433 41 1 0.000333235 -0.000163604 -0.000313835 42 1 0.000031281 0.000289971 -0.000379168 43 1 0.000291793 0.000015151 -0.000089658 44 1 -0.000359933 0.000480365 0.000397384 45 1 -0.000149790 -0.000598214 -0.000054039 46 1 0.000681400 0.000001963 -0.002291541 47 1 -0.000760692 0.000095095 0.000353861 48 1 0.000094870 0.000187515 0.001482658 49 1 -0.000155637 0.000508411 -0.000131586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745007 RMS 0.001344617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004150498 RMS 0.000803249 Search for a local minimum. Step number 11 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.29D+00 RLast= 5.61D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00135 0.00239 0.00324 0.00353 0.00463 Eigenvalues --- 0.00559 0.00851 0.01046 0.01067 0.01234 Eigenvalues --- 0.01241 0.01299 0.01427 0.01640 0.01868 Eigenvalues --- 0.01913 0.01961 0.01982 0.01999 0.02019 Eigenvalues --- 0.02051 0.02146 0.02155 0.02399 0.02521 Eigenvalues --- 0.02579 0.02896 0.03554 0.03716 0.04154 Eigenvalues --- 0.04816 0.05198 0.05231 0.05269 0.05276 Eigenvalues --- 0.05350 0.05981 0.06315 0.06825 0.06898 Eigenvalues --- 0.07221 0.07383 0.07457 0.07485 0.07735 Eigenvalues --- 0.07784 0.09353 0.09978 0.11391 0.12327 Eigenvalues --- 0.13893 0.14655 0.14975 0.15167 0.15679 Eigenvalues --- 0.15869 0.15965 0.15994 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16037 0.16071 0.16443 0.16836 Eigenvalues --- 0.17352 0.18036 0.19247 0.20004 0.20175 Eigenvalues --- 0.21918 0.21996 0.22001 0.22169 0.22311 Eigenvalues --- 0.22561 0.23479 0.24742 0.24766 0.24921 Eigenvalues --- 0.24974 0.25016 0.25099 0.25364 0.25648 Eigenvalues --- 0.25999 0.26736 0.28951 0.29316 0.29404 Eigenvalues --- 0.30065 0.30234 0.31471 0.32673 0.32712 Eigenvalues --- 0.33671 0.33867 0.34816 0.34837 0.34864 Eigenvalues --- 0.34894 0.35278 0.35602 0.38735 0.39275 Eigenvalues --- 0.41872 0.41950 0.43004 0.44755 0.45857 Eigenvalues --- 0.46437 0.47010 0.49897 0.50042 0.50049 Eigenvalues --- 0.50055 0.50057 0.50060 0.50065 0.50070 Eigenvalues --- 0.50090 0.50570 0.51048 0.51883 0.53612 Eigenvalues --- 0.56049 0.56995 0.58621 0.58963 0.61662 Eigenvalues --- 0.74873 0.87385 0.88900 0.90064 0.97697 Eigenvalues --- 1.367461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.74277644D-03. Quartic linear search produced a step of 0.82553. Iteration 1 RMS(Cart)= 0.13531384 RMS(Int)= 0.01694821 Iteration 2 RMS(Cart)= 0.04582543 RMS(Int)= 0.00260335 Iteration 3 RMS(Cart)= 0.00233412 RMS(Int)= 0.00216022 Iteration 4 RMS(Cart)= 0.00003594 RMS(Int)= 0.00216019 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00216019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86020 -0.00023 -0.00072 -0.00102 -0.00174 2.85846 R2 2.04979 -0.00036 -0.00031 -0.00076 -0.00107 2.04872 R3 2.04266 0.00237 -0.00014 0.00195 0.00181 2.04447 R4 2.04273 0.00076 0.00027 0.00076 0.00103 2.04376 R5 2.29207 0.00131 0.00226 0.00286 0.00512 2.29719 R6 2.52503 -0.00061 0.00069 -0.00137 -0.00067 2.52436 R7 2.71978 0.00110 0.00336 0.00636 0.00972 2.72950 R8 1.90852 0.00034 -0.00223 -0.00031 -0.00253 1.90599 R9 2.89319 -0.00015 0.00210 0.00047 0.00257 2.89576 R10 2.89361 -0.00039 -0.00348 -0.00342 -0.00690 2.88671 R11 2.05071 0.00045 -0.00196 -0.00044 -0.00240 2.04831 R12 2.27054 -0.00153 0.00187 -0.00019 0.00168 2.27222 R13 2.55953 0.00239 0.00300 0.00616 0.00917 2.56869 R14 2.64001 0.00302 -0.00136 0.00358 0.00222 2.64223 R15 2.04505 -0.00024 -0.00078 -0.00103 -0.00181 2.04324 R16 2.05112 -0.00032 -0.00036 -0.00115 -0.00151 2.04960 R17 3.15142 -0.00213 0.00036 -0.00330 -0.00293 3.14849 R18 2.72500 0.00116 0.00106 0.00409 0.00515 2.73015 R19 1.87715 0.00125 0.00132 0.00375 0.00507 1.88222 R20 2.04802 -0.00002 -0.00116 -0.00036 -0.00152 2.04650 R21 2.04078 -0.00001 -0.00057 0.00007 -0.00050 2.04028 R22 2.05144 0.00061 0.00075 0.00073 0.00149 2.05292 R23 2.86472 0.00032 -0.00057 0.00035 -0.00022 2.86450 R24 2.05011 -0.00025 -0.00125 -0.00083 -0.00208 2.04803 R25 2.04751 0.00144 0.00120 0.00234 0.00355 2.05105 R26 2.04208 0.00055 -0.00011 0.00025 0.00014 2.04222 R27 2.28068 -0.00167 0.00147 -0.00063 0.00084 2.28152 R28 2.53704 0.00136 0.00108 0.00242 0.00350 2.54054 R29 2.75809 -0.00372 0.01350 0.00533 0.01883 2.77692 R30 1.87824 0.00063 -0.00286 0.00083 -0.00203 1.87621 R31 3.48759 -0.00034 -0.00051 -0.00267 -0.00318 3.48441 R32 2.89191 0.00207 -0.00278 0.00430 0.00152 2.89342 R33 2.03960 0.00046 -0.00197 0.00103 -0.00094 2.03866 R34 2.81245 0.00148 -0.00808 0.00088 -0.00719 2.80525 R35 2.77729 0.00066 -0.00096 0.00124 0.00029 2.77757 R36 2.87228 -0.00016 0.00178 -0.00060 0.00118 2.87347 R37 2.04646 0.00112 0.00032 0.00146 0.00177 2.04824 R38 2.05179 -0.00018 -0.00045 -0.00041 -0.00087 2.05093 R39 2.63228 -0.00029 0.00089 -0.00078 0.00011 2.63239 R40 2.63005 0.00021 0.00023 0.00054 0.00077 2.63082 R41 2.61939 -0.00025 0.00150 0.00034 0.00184 2.62124 R42 2.02755 0.00023 -0.00097 -0.00033 -0.00130 2.02625 R43 2.61915 -0.00038 -0.00010 -0.00080 -0.00090 2.61825 R44 2.03384 0.00052 0.00006 0.00047 0.00053 2.03437 R45 2.61838 -0.00002 -0.00052 -0.00024 -0.00076 2.61763 R46 2.03285 0.00046 0.00011 0.00041 0.00053 2.03337 R47 2.61619 0.00000 0.00018 0.00037 0.00055 2.61673 R48 2.03360 0.00048 0.00022 0.00044 0.00066 2.03426 R49 2.03301 0.00048 0.00025 0.00048 0.00073 2.03374 A1 1.89578 -0.00028 0.00539 -0.00214 0.00326 1.89903 A2 1.89665 -0.00007 -0.00341 0.00077 -0.00265 1.89400 A3 1.96522 0.00024 -0.00991 -0.00006 -0.00999 1.95524 A4 1.88028 0.00004 0.00031 -0.00029 0.00002 1.88030 A5 1.91390 -0.00018 0.00196 -0.00087 0.00110 1.91499 A6 1.91003 0.00023 0.00603 0.00257 0.00856 1.91859 A7 2.11892 -0.00038 -0.00058 -0.00158 -0.00261 2.11631 A8 2.02146 -0.00089 0.00420 0.00028 0.00403 2.02549 A9 2.14253 0.00129 -0.00383 0.00280 -0.00148 2.14106 A10 2.10001 0.00074 -0.00059 0.00126 0.00004 2.10004 A11 2.10116 0.00027 -0.00367 -0.00154 -0.00587 2.09529 A12 2.04895 -0.00083 -0.00311 -0.00509 -0.00884 2.04011 A13 1.94819 -0.00081 0.00083 -0.00197 -0.00117 1.94702 A14 1.91892 -0.00085 0.00653 -0.00278 0.00374 1.92266 A15 1.90053 0.00127 -0.01017 0.00135 -0.00882 1.89171 A16 1.89739 0.00115 0.00054 0.00244 0.00295 1.90034 A17 1.90638 -0.00037 0.00260 -0.00031 0.00226 1.90865 A18 1.89158 -0.00038 -0.00029 0.00137 0.00109 1.89267 A19 2.13272 -0.00009 -0.00316 -0.00158 -0.00547 2.12726 A20 2.00766 -0.00038 0.00023 0.00247 0.00197 2.00964 A21 2.13901 0.00054 0.00168 0.00604 0.00700 2.14601 A22 1.92800 -0.00089 0.00308 -0.00433 -0.00126 1.92674 A23 1.90934 -0.00033 0.00162 0.00448 0.00610 1.91544 A24 1.90115 0.00033 -0.00003 -0.00274 -0.00280 1.89835 A25 1.94543 0.00196 -0.01153 0.00722 -0.00429 1.94114 A26 1.89773 -0.00098 0.00613 -0.00402 0.00210 1.89983 A27 1.88108 -0.00010 0.00093 -0.00080 0.00015 1.88123 A28 2.07786 0.00415 -0.00304 0.00083 -0.00221 2.07565 A29 2.09964 0.00011 -0.01603 -0.01487 -0.04657 2.05307 A30 2.02612 -0.00088 -0.02489 -0.03127 -0.07519 1.95093 A31 2.04137 0.00026 -0.01679 -0.01641 -0.05297 1.98840 A32 1.90273 -0.00015 -0.00145 -0.00250 -0.00395 1.89878 A33 1.90875 0.00005 0.00209 0.00150 0.00359 1.91235 A34 1.95936 0.00014 -0.00459 0.00112 -0.00348 1.95588 A35 1.90182 -0.00004 -0.00067 -0.00147 -0.00214 1.89968 A36 1.90062 0.00003 0.00342 0.00125 0.00466 1.90528 A37 1.88981 -0.00003 0.00130 0.00005 0.00135 1.89115 A38 1.97134 -0.00046 0.00519 -0.00224 0.00296 1.97430 A39 1.88503 0.00073 -0.00529 0.00505 -0.00025 1.88478 A40 1.90385 -0.00008 -0.00729 -0.00238 -0.00967 1.89418 A41 1.88996 -0.00005 0.00066 -0.00019 0.00047 1.89044 A42 1.91516 0.00008 0.00095 -0.00010 0.00086 1.91602 A43 1.89699 -0.00021 0.00592 0.00002 0.00592 1.90291 A44 2.10751 -0.00002 0.00138 0.00102 0.00184 2.10935 A45 2.00600 0.00007 -0.00218 -0.00075 -0.00349 2.00251 A46 2.16964 -0.00005 0.00086 0.00023 0.00054 2.17018 A47 2.16354 0.00103 -0.00593 -0.00049 -0.01012 2.15342 A48 2.06892 -0.00071 0.00598 -0.00495 -0.00324 2.06568 A49 2.02250 -0.00058 -0.01272 -0.01087 -0.02716 1.99535 A50 1.90175 0.00023 -0.00254 -0.00482 -0.00737 1.89438 A51 1.96374 0.00008 -0.00142 0.00137 -0.00007 1.96367 A52 1.86013 -0.00011 0.00053 0.00170 0.00222 1.86234 A53 1.96077 -0.00051 0.00223 -0.00329 -0.00109 1.95969 A54 1.84821 0.00041 -0.00310 0.00398 0.00088 1.84909 A55 1.92301 -0.00005 0.00412 0.00145 0.00557 1.92858 A56 1.67358 -0.00018 -0.00200 -0.00476 -0.00679 1.66679 A57 1.86077 0.00073 -0.00773 0.00657 -0.00121 1.85956 A58 1.90347 0.00052 -0.00511 0.00308 -0.00205 1.90142 A59 1.90865 -0.00173 -0.00099 -0.00404 -0.00507 1.90358 A60 1.93077 -0.00074 0.00339 -0.00573 -0.00238 1.92839 A61 2.12996 0.00121 0.00921 0.00364 0.01282 2.14278 A62 2.03935 0.00064 0.00677 0.00616 0.01292 2.05228 A63 1.90342 -0.00036 0.00886 -0.00078 0.00812 1.91154 A64 1.86535 0.00001 -0.01301 -0.00301 -0.01602 1.84933 A65 1.89451 -0.00010 -0.01082 -0.00171 -0.01259 1.88192 A66 1.90392 -0.00033 0.00801 -0.00114 0.00695 1.91087 A67 1.84807 0.00010 -0.00036 -0.00004 -0.00032 1.84774 A68 2.14356 0.00088 0.00509 0.00450 0.00958 2.15314 A69 2.08225 -0.00085 -0.00431 -0.00488 -0.00920 2.07305 A70 2.05658 -0.00003 -0.00098 0.00037 -0.00062 2.05595 A71 2.10888 -0.00006 -0.00040 -0.00090 -0.00130 2.10758 A72 2.09652 0.00010 0.00174 0.00076 0.00250 2.09902 A73 2.07729 -0.00004 -0.00139 0.00021 -0.00118 2.07611 A74 2.12012 0.00012 0.00113 0.00037 0.00150 2.12162 A75 2.07994 0.00004 -0.00089 0.00009 -0.00080 2.07914 A76 2.08312 -0.00016 -0.00024 -0.00046 -0.00070 2.08242 A77 2.10589 0.00012 0.00084 0.00078 0.00162 2.10752 A78 2.08311 -0.00014 -0.00016 -0.00079 -0.00095 2.08217 A79 2.09416 0.00002 -0.00069 0.00002 -0.00067 2.09348 A80 2.09577 -0.00011 0.00003 -0.00043 -0.00041 2.09536 A81 2.09025 -0.00001 0.00022 0.00004 0.00026 2.09051 A82 2.09715 0.00013 -0.00025 0.00039 0.00015 2.09730 A83 2.07908 -0.00003 -0.00060 -0.00019 -0.00079 2.07830 A84 2.10207 0.00001 0.00055 0.00023 0.00079 2.10286 A85 2.10201 0.00002 0.00005 -0.00005 0.00000 2.10201 D1 1.06204 0.00052 0.01887 0.05457 0.07343 1.13547 D2 -2.05526 -0.00030 0.03595 -0.01351 0.02246 -2.03280 D3 -0.97898 0.00065 0.01740 0.05568 0.07308 -0.90590 D4 2.18690 -0.00017 0.03448 -0.01240 0.02211 2.20902 D5 -3.09792 0.00025 0.01867 0.05194 0.07057 -3.02735 D6 0.06797 -0.00057 0.03575 -0.01614 0.01960 0.08757 D7 -3.03927 -0.00025 0.01448 0.04265 0.05713 -2.98214 D8 -0.17816 0.00037 -0.01909 0.01957 0.00052 -0.17764 D9 0.12698 -0.00105 0.03180 -0.02638 0.00538 0.13236 D10 2.98809 -0.00044 -0.00176 -0.04946 -0.05123 2.93686 D11 -1.19020 -0.00008 -0.01979 -0.02903 -0.04878 -1.23898 D12 2.98587 -0.00042 -0.02539 -0.02893 -0.05428 2.93159 D13 0.91587 -0.00021 -0.02281 -0.02976 -0.05250 0.86337 D14 2.22370 -0.00085 0.01288 -0.00714 0.00569 2.22939 D15 0.11658 -0.00118 0.00729 -0.00704 0.00019 0.11677 D16 -1.95341 -0.00098 0.00987 -0.00787 0.00197 -1.95145 D17 -1.08941 0.00032 -0.13188 -0.09075 -0.22272 -1.31212 D18 2.14339 -0.00063 -0.11506 -0.17430 -0.28927 1.85412 D19 1.03023 -0.00049 -0.12284 -0.09385 -0.21679 0.81345 D20 -2.02015 -0.00145 -0.10602 -0.17741 -0.28334 -2.30350 D21 3.09113 -0.00050 -0.12141 -0.09098 -0.21246 2.87867 D22 0.04075 -0.00146 -0.10459 -0.17453 -0.27902 -0.23827 D23 -1.06964 -0.00227 0.02180 -0.00984 0.01198 -1.05767 D24 1.07813 -0.00062 0.01046 -0.00061 0.00985 1.08799 D25 3.13025 -0.00074 0.01248 -0.00059 0.01189 -3.14104 D26 3.07609 -0.00147 0.01635 -0.00722 0.00912 3.08521 D27 -1.05932 0.00018 0.00500 0.00201 0.00700 -1.05232 D28 0.99280 0.00007 0.00702 0.00203 0.00904 1.00184 D29 1.00585 -0.00146 0.01311 -0.00900 0.00411 1.00996 D30 -3.12956 0.00019 0.00176 0.00023 0.00199 -3.12757 D31 -1.07744 0.00008 0.00378 0.00025 0.00403 -1.07341 D32 -3.08105 0.00077 0.04514 0.08314 0.12439 -2.95666 D33 -0.45337 -0.00021 -0.10852 -0.04974 -0.15408 -0.60745 D34 0.15211 -0.00015 0.06225 -0.00031 0.05777 0.20988 D35 2.77980 -0.00113 -0.09141 -0.13319 -0.22071 2.55909 D36 1.90686 -0.00027 -0.00391 -0.00929 -0.01321 1.89365 D37 -0.21978 -0.00058 -0.00022 -0.01693 -0.01716 -0.23694 D38 -2.29097 -0.00101 0.00163 -0.01774 -0.01609 -2.30705 D39 -3.03713 -0.00070 -0.01735 -0.02076 -0.03812 -3.07525 D40 -1.07815 -0.00245 -0.02099 -0.02528 -0.04626 -1.12441 D41 1.25248 0.00004 -0.01881 -0.01331 -0.03212 1.22035 D42 -2.92432 -0.00068 -0.08888 -0.07876 -0.16555 -3.08987 D43 -0.84656 -0.00079 -0.08932 -0.08115 -0.16838 -1.01494 D44 1.25139 -0.00071 -0.08922 -0.07936 -0.16650 1.08490 D45 0.73549 0.00063 0.06754 0.05943 0.12489 0.86038 D46 2.81326 0.00052 0.06710 0.05704 0.12205 2.93531 D47 -1.37197 0.00060 0.06719 0.05884 0.12394 -1.24804 D48 -2.65283 -0.00027 0.01511 -0.03067 -0.01557 -2.66839 D49 0.48154 0.00059 -0.00219 0.04289 0.04071 0.52224 D50 1.54069 -0.00042 0.01462 -0.03245 -0.01782 1.52287 D51 -1.60813 0.00044 -0.00267 0.04111 0.03845 -1.56968 D52 -0.51822 -0.00053 0.01462 -0.03402 -0.01942 -0.53764 D53 2.61615 0.00033 -0.00268 0.03954 0.03685 2.65300 D54 2.89849 -0.00065 -0.01795 -0.05665 -0.07506 2.82342 D55 0.02073 0.00067 0.05320 0.01982 0.07352 0.09424 D56 -0.25063 0.00024 -0.03595 0.01989 -0.01655 -0.26718 D57 -3.12839 0.00156 0.03521 0.09636 0.13203 -2.99636 D58 -1.90189 -0.00053 -0.01824 -0.01730 -0.03631 -1.93820 D59 2.19476 -0.00010 -0.01820 -0.01038 -0.02937 2.16539 D60 0.08526 0.00000 -0.02279 -0.01411 -0.03769 0.04757 D61 0.98224 -0.00184 -0.08596 -0.09116 -0.17633 0.80591 D62 -1.20430 -0.00141 -0.08591 -0.08425 -0.16938 -1.37368 D63 2.96939 -0.00132 -0.09050 -0.08798 -0.17770 2.79168 D64 -1.05194 0.00022 0.03509 0.02826 0.06336 -0.98858 D65 -2.97061 -0.00008 0.04456 0.02404 0.06860 -2.90201 D66 0.91906 0.00051 0.02948 0.02795 0.05743 0.97649 D67 1.13633 0.00013 0.03294 0.02407 0.05703 1.19336 D68 -0.78235 -0.00017 0.04241 0.01986 0.06227 -0.72008 D69 3.10733 0.00042 0.02733 0.02377 0.05110 -3.12476 D70 -3.04685 0.00004 0.03726 0.02653 0.06379 -2.98306 D71 1.31766 -0.00026 0.04673 0.02231 0.06903 1.38669 D72 -1.07585 0.00033 0.03165 0.02622 0.05786 -1.01799 D73 -0.96115 -0.00008 0.01209 -0.02961 -0.01760 -0.97875 D74 1.19445 -0.00003 0.00992 -0.02795 -0.01798 1.17647 D75 -3.09829 -0.00009 0.00721 -0.02993 -0.02271 -3.12099 D76 -3.11513 -0.00006 0.01484 -0.02174 -0.00696 -3.12209 D77 -0.95952 -0.00001 0.01267 -0.02008 -0.00735 -0.96687 D78 1.03092 -0.00006 0.00996 -0.02206 -0.01207 1.01885 D79 1.11189 -0.00021 0.01462 -0.02560 -0.01106 1.10083 D80 -3.01569 -0.00016 0.01244 -0.02394 -0.01144 -3.02713 D81 -1.02525 -0.00022 0.00974 -0.02592 -0.01617 -1.04141 D82 -0.57917 -0.00003 0.04292 0.01754 0.06037 -0.51879 D83 2.60635 -0.00004 0.04880 0.01787 0.06659 2.67294 D84 -2.73933 0.00006 0.03495 0.01544 0.05042 -2.68891 D85 0.44618 0.00005 0.04083 0.01577 0.05664 0.50282 D86 1.53783 0.00017 0.03687 0.01702 0.05393 1.59176 D87 -1.55984 0.00016 0.04275 0.01735 0.06015 -1.49969 D88 -3.09098 -0.00002 0.00452 0.00055 0.00511 -3.08586 D89 0.08479 -0.00006 0.00605 -0.00154 0.00455 0.08934 D90 0.00730 -0.00003 -0.00134 0.00009 -0.00125 0.00605 D91 -3.10012 -0.00007 0.00019 -0.00199 -0.00181 -3.10193 D92 3.08955 0.00006 -0.00410 -0.00049 -0.00454 3.08501 D93 -0.04921 0.00004 -0.00464 -0.00120 -0.00579 -0.05499 D94 -0.01030 0.00002 0.00135 -0.00029 0.00105 -0.00924 D95 3.13413 0.00000 0.00082 -0.00099 -0.00019 3.13394 D96 0.00063 0.00002 0.00026 0.00018 0.00045 0.00107 D97 -3.13410 0.00000 0.00087 -0.00089 -0.00003 -3.13413 D98 3.10842 0.00007 -0.00120 0.00225 0.00107 3.10949 D99 -0.02631 0.00004 -0.00059 0.00118 0.00060 -0.02571 D100 0.00532 0.00000 -0.00027 0.00021 -0.00005 0.00527 D101 -3.14059 0.00000 -0.00134 0.00035 -0.00099 -3.14159 D102 -3.13911 0.00002 0.00027 0.00091 0.00120 -3.13791 D103 -0.00184 0.00002 -0.00080 0.00105 0.00026 -0.00158 D104 -0.00580 0.00000 0.00085 -0.00026 0.00058 -0.00521 D105 -3.14086 0.00000 0.00020 -0.00008 0.00012 -3.14074 D106 3.12889 0.00002 0.00024 0.00081 0.00106 3.12995 D107 -0.00618 0.00002 -0.00041 0.00100 0.00059 -0.00559 D108 0.00287 -0.00001 -0.00084 0.00007 -0.00078 0.00209 D109 3.13793 -0.00001 -0.00019 -0.00011 -0.00031 3.13762 D110 -3.13439 -0.00001 0.00023 -0.00007 0.00017 -3.13422 D111 0.00068 -0.00002 0.00088 -0.00025 0.00063 0.00131 Item Value Threshold Converged? Maximum Force 0.004150 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.993062 0.001800 NO RMS Displacement 0.168308 0.001200 NO Predicted change in Energy=-2.584044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645859 -3.899216 -1.556536 2 6 0 0.507610 -3.424241 -0.700986 3 8 0 1.639032 -3.827935 -0.887115 4 7 0 0.209312 -2.521251 0.237139 5 6 0 1.261343 -1.859002 0.972613 6 6 0 1.954635 -2.815905 1.948236 7 8 0 1.436876 -3.158025 2.978121 8 6 0 0.692196 -0.678900 1.758066 9 8 0 0.115182 0.252016 0.888907 10 1 0 -0.698855 -2.082556 0.245313 11 7 0 3.198565 -3.218553 1.576491 12 6 0 3.806723 -4.293651 2.325867 13 1 0 3.273826 -3.321668 0.588678 14 6 0 -0.366012 4.920628 0.933230 15 6 0 -1.281907 4.002724 0.148170 16 8 0 -2.401428 4.347349 -0.144322 17 7 0 -0.765264 2.792040 -0.125195 18 6 0 -1.581305 1.634371 -0.516687 19 15 0 -1.543902 0.400585 0.853071 20 8 0 -2.073547 -0.893533 0.354668 21 8 0 -1.995321 1.013801 2.110283 22 6 0 -1.140357 1.031473 -1.853268 23 6 0 -1.101217 1.952551 -3.062492 24 6 0 -1.944145 3.050810 -3.216610 25 6 0 -0.221315 1.658742 -4.100563 26 6 0 -1.906944 3.816861 -4.372388 27 6 0 -0.184720 2.420095 -5.257569 28 6 0 -1.031604 3.506338 -5.400058 29 1 0 0.117545 2.557326 0.263776 30 1 0 -0.793610 -4.959694 -1.386512 31 1 0 1.988190 -1.480217 0.263319 32 1 0 -0.026461 -1.035191 2.483093 33 1 0 1.499547 -0.198674 2.300223 34 1 0 4.806907 -4.461440 1.946020 35 1 0 3.871133 -4.017112 3.367531 36 1 0 0.685007 4.738975 0.741076 37 1 0 -0.158271 0.586243 -1.743380 38 1 0 -2.611751 3.334659 -2.427027 39 1 0 0.444781 0.818895 -4.000985 40 1 0 -2.563669 4.664304 -4.463801 41 1 0 0.507284 2.167078 -6.042380 42 1 0 -1.005798 4.104106 -6.294619 43 1 0 -1.819612 0.207616 -2.047572 44 1 0 -2.601479 1.980074 -0.576397 45 1 0 3.237540 -5.215959 2.251333 46 1 0 -0.379726 -3.766183 -2.596705 47 1 0 -1.559917 -3.363827 -1.338543 48 1 0 -0.552812 4.756936 1.989800 49 1 0 -0.611422 5.943736 0.686389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512632 0.000000 3 O 2.382002 1.215619 0.000000 4 N 2.418134 1.335834 2.239525 0.000000 5 C 3.767822 2.412265 2.734582 1.444391 0.000000 6 C 4.496616 3.079340 3.027049 2.461875 1.532371 7 O 5.044825 3.803976 3.928066 3.070078 2.395900 8 C 4.811176 3.690245 4.220179 2.437346 1.527582 9 O 4.877714 4.024504 4.703444 2.850381 2.403557 10 H 2.559242 2.037440 3.129611 1.008607 2.102693 11 N 5.005872 3.531352 2.978732 3.348990 2.442515 12 C 5.920651 4.560905 3.903719 4.521676 3.773297 13 H 4.505489 3.053802 2.259828 3.186769 2.517318 14 C 9.168800 8.548141 9.158123 7.496473 6.972317 15 C 8.108714 7.686564 8.421576 6.692825 6.442644 16 O 8.548813 8.316850 9.149445 7.357930 7.292614 17 N 6.843676 6.371335 7.084154 5.414070 5.190810 18 C 5.707620 5.476047 6.351739 4.587348 4.743660 19 P 5.010087 4.610108 5.571329 3.462695 3.604084 20 O 3.837333 3.765802 4.892442 2.806194 3.526397 21 O 6.277288 5.819289 6.755393 4.567896 4.489226 22 C 4.964300 4.888450 5.680872 4.337425 4.701979 23 C 6.059573 6.088919 6.756868 5.711388 6.032553 24 C 7.262524 7.366530 8.098324 6.900263 7.206316 25 C 6.127251 6.158342 6.625011 6.039324 6.349009 26 C 8.310066 8.470113 9.119429 8.117754 8.415610 27 C 7.337846 7.442986 7.839950 7.400269 7.695254 28 C 8.352466 8.513718 9.016125 8.345639 8.640336 29 H 6.751537 6.071414 6.664161 5.079476 4.616782 30 H 1.084137 2.126202 2.729107 3.096465 4.404838 31 H 4.012685 2.627020 2.637649 2.061273 1.083920 32 H 4.990480 4.016361 4.683118 2.703382 2.149105 33 H 5.759458 4.516135 4.832196 3.363835 2.139153 34 H 6.505125 5.154259 4.296908 5.274704 4.504580 35 H 6.683079 5.312025 4.808334 5.044392 4.147780 36 H 9.037065 8.291508 8.772293 7.293224 6.627146 37 H 4.515749 4.196900 4.842361 3.703254 3.920605 38 H 7.546617 7.641490 8.470139 7.024803 7.316592 39 H 5.424518 5.375700 5.719742 5.401270 5.707415 40 H 9.244677 9.434835 10.127858 9.023329 9.313369 41 H 7.632330 7.732616 7.987352 7.842294 8.123303 42 H 9.307638 9.500270 9.957585 9.382734 9.670121 43 H 4.299404 4.518810 5.440088 4.096724 4.783797 44 H 6.273052 6.236072 7.198018 5.368828 5.662096 45 H 5.595932 4.402153 3.785722 4.526433 4.099956 46 H 1.081886 2.120859 2.646110 3.150793 4.366976 47 H 1.081510 2.164439 3.263811 2.514533 3.945307 48 H 9.354898 8.677355 9.315624 7.524936 6.935161 49 H 10.095326 9.536039 10.150174 8.516539 8.029439 6 7 8 9 10 6 C 0.000000 7 O 1.202407 0.000000 8 C 2.489319 2.861669 0.000000 9 O 3.730671 4.211897 1.398208 0.000000 10 H 3.237091 3.631284 2.488714 2.554818 0.000000 11 N 1.359295 2.252061 3.572772 4.693067 4.272284 12 C 2.399284 2.707628 4.805112 6.029545 5.433035 13 H 1.960729 3.018377 3.875114 4.778953 4.175583 14 C 8.140613 8.526232 5.758026 4.693554 7.044757 15 C 7.759456 8.165583 5.329770 4.070425 6.113921 16 O 8.640966 8.989598 6.201029 4.916568 6.662901 17 N 6.568563 7.062809 4.209310 2.873206 4.889108 18 C 6.195456 6.655086 3.961632 2.600897 3.895499 19 P 4.876982 5.105348 2.642808 1.666108 2.692483 20 O 4.739328 4.932900 3.108847 2.527494 1.820855 21 O 5.504095 5.471495 3.195628 2.554662 3.840100 22 C 6.231591 6.894661 4.396062 3.115037 3.781024 23 C 7.561998 8.309568 5.777426 4.470459 5.233122 24 C 8.734671 9.399768 6.753401 5.378601 6.315624 25 C 7.832318 8.721159 6.373587 5.194894 5.754303 26 C 9.942619 10.670527 8.034293 6.669208 7.588529 27 C 9.160577 10.078273 7.719578 6.524544 7.128809 28 C 10.143264 10.986402 8.469147 7.173340 7.950892 29 H 5.923168 6.463245 3.610579 2.388566 4.711195 30 H 4.823819 5.222174 5.515541 5.758937 3.309041 31 H 2.150380 3.238694 2.134474 2.626814 2.753788 32 H 2.716939 2.625421 1.081238 2.053873 2.560614 33 H 2.679720 3.036648 1.084604 2.027659 3.550301 34 H 3.292909 3.757823 5.592298 6.733977 6.234173 35 H 2.670255 2.610608 4.882590 6.202919 5.863066 36 H 7.755347 8.242105 5.512502 4.525412 6.978119 37 H 5.446744 6.233508 3.818902 2.667475 3.371887 38 H 8.821806 9.368136 6.673809 5.285288 6.336150 39 H 7.133349 8.093706 5.955777 4.933664 5.268527 40 H 10.838950 11.514140 8.823951 7.436129 8.436434 41 H 9.527586 10.516193 8.305465 7.201663 7.684351 42 H 11.162230 12.028670 9.518721 8.227894 9.007758 43 H 6.273205 6.869487 4.645210 3.516861 3.429039 44 H 7.080492 7.439287 4.834062 3.537449 4.560719 45 H 2.738242 2.829435 5.225610 6.442366 5.416413 46 H 5.196996 5.894794 5.444665 5.342317 3.318661 47 H 4.843058 5.258965 4.676520 4.565283 2.211715 48 H 7.977277 8.220843 5.581403 4.685348 7.059973 49 H 9.214566 9.606749 6.834268 5.741485 8.038878 11 12 13 14 15 11 N 0.000000 12 C 1.444733 0.000000 13 H 0.996027 2.060717 0.000000 14 C 8.908775 10.210489 9.016794 0.000000 15 C 8.617516 9.973282 8.636868 1.515827 0.000000 16 O 9.568908 10.922904 9.568679 2.373328 1.207329 17 N 7.398305 8.781673 7.362153 2.410508 1.344397 18 C 7.125969 8.500141 7.025415 3.791923 2.478058 19 P 6.009367 7.268711 6.093897 4.671685 3.679801 20 O 5.890139 7.072765 5.877500 6.087272 4.964138 21 O 6.721177 7.866335 6.991101 4.393563 3.645889 22 C 6.975114 8.384253 6.663179 4.846618 3.585265 23 C 8.169983 9.598819 7.764627 5.031481 3.813687 24 C 9.419459 10.850467 9.072812 4.817457 3.558995 25 C 8.228763 9.641321 7.681763 5.999993 4.966975 26 C 10.533396 11.970505 10.119839 5.634035 4.567347 27 C 9.483952 10.886436 8.894268 6.679186 5.738515 28 C 10.573114 11.997464 10.051038 6.523324 5.576010 29 H 6.676578 8.049728 6.680587 2.503436 2.015194 30 H 5.267677 5.948818 4.809214 10.157992 9.105967 31 H 2.492236 3.934028 2.269287 6.852872 6.385095 32 H 3.998724 5.033446 4.439446 6.163534 5.692856 33 H 3.539791 4.700271 3.978762 5.617493 5.479012 34 H 2.065934 1.082962 2.343458 10.761415 10.580549 35 H 2.073130 1.079670 2.926165 10.186384 10.061605 36 H 8.386784 9.687362 8.467536 1.083772 2.182282 37 H 6.063528 7.489547 5.699961 5.098460 4.063603 38 H 9.629773 11.044361 9.383027 4.341655 2.974296 39 H 7.415696 8.801695 6.797997 6.467463 5.507605 40 H 11.481634 12.920001 11.107639 5.832953 4.832275 41 H 9.710572 11.074966 9.041628 7.550087 6.700277 42 H 11.543499 12.961305 10.992592 7.301906 6.449499 43 H 7.074926 8.428761 6.734150 5.762865 4.417381 44 H 8.080914 9.425912 7.999068 3.990381 2.521385 45 H 2.108687 1.086360 2.520729 10.838513 10.480115 46 H 5.524458 6.483540 4.867515 9.376637 8.288799 47 H 5.582265 6.564548 5.203943 8.672863 7.520218 48 H 8.823383 10.051448 9.048213 1.085371 2.119438 49 H 9.962722 11.269959 10.047508 1.080698 2.122912 16 17 18 19 20 16 O 0.000000 17 N 2.257517 0.000000 18 C 2.858584 1.469485 0.000000 19 P 4.160179 2.698582 1.843873 0.000000 20 O 5.274783 3.940219 2.718798 1.484477 0.000000 21 O 4.044837 3.110070 2.730840 1.469828 2.593497 22 C 3.937744 2.495301 1.531133 2.808049 3.074325 23 C 3.992658 3.073324 2.610143 4.235116 4.552209 24 C 3.365869 3.318669 3.070429 4.873007 5.322463 25 C 5.256743 4.169388 3.833319 5.279270 5.458384 26 C 4.289811 4.515787 4.442491 6.253652 6.675374 27 C 5.896898 5.178478 5.004375 6.577669 6.785647 28 C 5.496042 5.329666 5.258682 7.000699 7.318564 29 H 3.117042 0.992845 2.084960 2.785535 4.088713 30 H 9.526235 7.853732 6.697668 5.857582 4.604738 31 H 7.307218 5.097513 4.801079 4.044861 4.104906 32 H 6.443254 4.690064 4.306133 2.649727 2.956488 33 H 6.469909 4.467258 4.559241 3.422855 4.127349 34 H 11.572571 9.378273 9.166957 8.072584 7.912207 35 H 11.029159 8.947618 8.761021 7.427056 7.360252 36 H 3.234715 2.577647 4.044341 4.878750 6.283635 37 H 4.662045 2.802232 2.151366 2.948899 3.203096 38 H 2.506096 3.000397 2.757208 4.528591 5.089705 39 H 5.951869 4.514340 4.112221 5.262292 5.314706 40 H 4.334130 5.056000 5.072006 6.891180 7.372070 41 H 6.928296 6.084656 5.931211 7.407774 7.546539 42 H 6.311347 6.311985 6.309936 8.068153 8.386268 43 H 4.593284 3.389164 2.106189 2.920101 2.654764 44 H 2.414684 2.057804 1.078811 2.378369 3.066466 45 H 11.357551 9.262741 8.821010 7.507522 7.105515 46 H 8.713832 7.019067 5.910690 5.533373 4.453286 47 H 7.848346 6.324428 5.065362 4.355942 3.038607 48 H 2.853002 2.894677 4.134088 4.610012 6.075697 49 H 2.538239 3.258147 4.578066 5.623507 6.999721 21 22 23 24 25 21 O 0.000000 22 C 4.054752 0.000000 23 C 5.332755 1.520572 0.000000 24 C 5.703316 2.565638 1.393001 0.000000 25 C 6.491353 2.507676 1.392172 2.384821 0.000000 26 C 7.063284 3.833015 2.416748 1.387098 2.751856 27 C 7.716294 3.798787 2.424238 2.767471 1.385518 28 C 7.971619 4.326258 2.807724 2.409913 2.399764 29 H 3.202539 2.896967 3.593772 4.075191 4.468752 30 H 7.025264 6.019317 7.119176 8.297058 7.176161 31 H 5.049729 4.536114 5.691164 6.935659 5.811922 32 H 2.865967 4.931115 6.390244 7.270456 7.116163 33 H 3.704089 5.072853 6.336439 7.270049 6.883417 34 H 8.733588 8.942966 10.056362 11.342988 9.964980 35 H 7.829818 8.823831 10.084956 11.274923 10.234055 36 H 4.789134 4.879358 5.042011 5.042382 5.809537 37 H 4.290487 1.083881 2.120378 3.381397 2.590471 38 H 5.133571 2.792645 2.143770 1.072245 3.365057 39 H 6.583289 2.677787 2.134493 3.362092 1.076542 40 H 7.541073 4.694482 3.384677 2.131351 3.827789 41 H 8.605754 4.642519 3.393086 3.843887 2.135396 42 H 9.009523 5.402293 3.883933 3.385863 3.377735 43 H 4.238935 1.085303 2.142651 3.076672 2.979109 44 H 2.918795 2.159889 2.903827 2.923916 4.264761 45 H 8.137115 8.662802 9.922151 11.184262 9.978565 46 H 6.900300 4.914139 5.782856 7.021616 5.631740 47 H 5.589956 4.445181 5.607699 6.694949 5.886154 48 H 4.013279 5.384557 5.804393 5.652732 6.841142 49 H 5.314782 5.555174 5.497596 5.037715 6.436480 26 27 28 29 30 26 C 0.000000 27 C 2.387583 0.000000 28 C 1.385189 1.384717 0.000000 29 H 5.213349 5.531316 5.856636 0.000000 30 H 9.337177 8.355663 9.372240 7.749790 0.000000 31 H 8.044929 7.100294 8.127652 4.449839 4.750486 32 H 8.606756 8.478320 9.153135 4.225196 5.564538 33 H 8.500143 8.174040 8.912248 3.694940 6.443438 34 H 12.390656 11.142871 12.310100 8.607157 6.536041 35 H 12.436384 11.501301 12.550289 8.182051 6.726754 36 H 5.806549 6.489790 6.494587 2.304218 10.038780 37 H 4.517347 3.963992 4.760353 2.826645 5.593606 38 H 2.124547 3.839125 3.371239 3.910720 8.554800 39 H 3.828361 2.130520 3.370381 4.617079 6.462288 40 H 1.076014 3.365404 2.136512 5.829087 10.257883 41 H 3.367366 1.076483 2.138778 6.330229 8.611638 42 H 2.142322 2.141386 1.076211 6.831323 10.309558 43 H 4.294071 4.227531 4.768824 3.823094 5.309498 44 H 4.273840 5.286560 5.297329 2.903826 7.216998 45 H 12.326038 11.242988 12.363164 8.608641 5.435969 46 H 7.936498 6.737081 7.821336 6.958190 1.749382 47 H 7.803007 7.120652 7.998387 6.359352 1.770965 48 H 6.572279 7.623692 7.510209 2.875208 10.289333 49 H 5.638546 6.923060 6.569802 3.489666 11.100221 31 32 33 34 35 31 H 0.000000 32 H 3.030555 0.000000 33 H 2.455627 1.749830 0.000000 34 H 4.434450 5.948872 5.406965 0.000000 35 H 4.429158 4.986514 4.619961 1.758919 0.000000 36 H 6.372196 6.073039 5.241640 10.153304 9.680843 37 H 3.592269 4.528742 4.440178 7.983970 7.971724 38 H 7.181953 7.063186 7.192643 11.616334 11.386537 39 H 5.084517 6.760398 6.469405 9.070665 9.456314 40 H 8.990007 9.337077 9.268781 13.367514 13.345540 41 H 7.433551 9.122670 8.728138 11.235593 11.751856 42 H 9.118945 10.218596 9.932873 13.231185 13.531289 43 H 4.763229 5.028607 5.484998 9.036572 8.919431 44 H 5.808942 5.008296 5.462628 10.136069 9.665171 45 H 4.412351 5.309071 5.310005 1.767888 1.756295 46 H 4.360322 5.778189 6.343398 6.929712 7.328362 47 H 4.324698 4.730638 5.711316 7.247728 7.215969 48 H 6.952662 5.836876 5.372766 10.663347 9.922366 49 H 7.877312 7.230198 6.692522 11.798841 11.247236 36 37 38 39 40 36 H 0.000000 37 H 4.912109 0.000000 38 H 4.783052 3.747096 0.000000 39 H 6.157262 2.348314 4.260142 0.000000 40 H 6.135977 5.460514 2.432841 4.904299 0.000000 41 H 7.256825 4.628542 4.915527 2.447202 4.261315 42 H 7.263806 5.814416 4.257863 4.261167 2.468335 43 H 5.880722 1.730880 3.248057 3.052370 5.123852 44 H 4.488681 3.045305 2.293433 4.728197 4.724239 45 H 10.387348 7.820154 11.367248 9.127455 13.280310 46 H 9.198486 4.440813 7.445313 4.865671 8.906670 47 H 8.661402 4.210886 6.867377 5.348138 8.673272 48 H 1.758361 5.611326 5.076462 7.238292 6.760259 49 H 1.770641 5.900157 4.527909 7.025030 5.654438 41 42 43 44 45 41 H 0.000000 42 H 2.470854 0.000000 43 H 5.021198 5.820853 0.000000 44 H 6.290974 6.305217 2.432546 0.000000 45 H 11.434562 13.338021 8.571495 9.688813 0.000000 46 H 6.918313 8.718255 4.262147 6.483618 6.220123 47 H 7.549193 8.979964 3.650393 5.497545 6.271618 48 H 8.505710 8.322439 6.213008 4.300391 10.672104 49 H 7.796857 7.230093 6.468179 4.611461 11.908079 46 47 48 49 46 H 0.000000 47 H 1.771359 0.000000 48 H 9.680370 8.833964 0.000000 49 H 10.252557 9.572394 1.763749 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557475 2.762152 1.986900 2 6 0 -3.012267 1.972522 0.779545 3 8 0 -3.676255 2.488731 -0.098167 4 7 0 -2.614246 0.698410 0.727884 5 6 0 -2.824924 -0.083482 -0.468162 6 6 0 -4.307128 -0.416201 -0.669479 7 8 0 -4.864930 -1.254169 -0.011870 8 6 0 -2.031682 -1.386720 -0.391718 9 8 0 -0.663838 -1.118789 -0.281258 10 1 0 -1.923751 0.358137 1.379588 11 7 0 -4.926329 0.280786 -1.658661 12 6 0 -6.365475 0.187254 -1.744474 13 1 0 -4.576999 1.210824 -1.729864 14 6 0 3.232159 -3.296904 -1.732625 15 6 0 3.209957 -2.337265 -0.559454 16 8 0 4.045205 -2.402576 0.309878 17 7 0 2.173494 -1.481052 -0.552601 18 6 0 1.738350 -0.747849 0.644248 19 15 0 0.098985 -1.406740 1.171705 20 8 0 -0.503779 -0.474872 2.157590 21 8 0 0.174411 -2.858062 1.391633 22 6 0 1.712119 0.767443 0.426139 23 6 0 2.997589 1.434524 -0.037230 24 6 0 4.266666 0.955868 0.280237 25 6 0 2.913564 2.616470 -0.768043 26 6 0 5.403949 1.644005 -0.116117 27 6 0 4.047891 3.307677 -1.161994 28 6 0 5.303432 2.823455 -0.835522 29 1 0 1.470712 -1.585844 -1.246040 30 1 0 -3.429178 3.058432 2.559354 31 1 0 -2.466224 0.486966 -1.317165 32 1 0 -2.382816 -1.979768 0.441394 33 1 0 -2.205386 -1.954702 -1.299236 34 1 0 -6.700866 0.750202 -2.606685 35 1 0 -6.653971 -0.845716 -1.868688 36 1 0 2.779003 -2.885903 -2.627214 37 1 0 0.933437 1.017591 -0.285112 38 1 0 4.378240 0.030400 0.810112 39 1 0 1.943478 3.001943 -1.031266 40 1 0 6.372765 1.249391 0.135835 41 1 0 3.949533 4.219023 -1.726432 42 1 0 6.188689 3.353462 -1.141535 43 1 0 1.400417 1.199656 1.371610 44 1 0 2.428435 -1.004137 1.432875 45 1 0 -6.853358 0.574027 -0.854219 46 1 0 -2.067007 3.663198 1.643340 47 1 0 -1.885166 2.192790 2.614189 48 1 0 2.679528 -4.186740 -1.448333 49 1 0 4.258410 -3.568938 -1.934404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2827499 0.1042631 0.0878599 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2649.1865897661 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73571421 A.U. after 15 cycles Convg = 0.4465D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352802 -0.000389646 0.003714620 2 6 0.001759301 0.006597480 -0.002452183 3 8 -0.000417900 -0.003422218 -0.000870535 4 7 0.001887782 -0.004832830 -0.001004096 5 6 0.002223633 0.002743232 0.000693133 6 6 -0.007259309 -0.003180124 0.002245620 7 8 0.002710939 0.003702960 -0.001340657 8 6 -0.003018914 -0.001985357 0.001647708 9 8 -0.001455825 0.001492523 -0.001303724 10 1 -0.002774736 -0.000189188 0.001348230 11 7 0.001089301 -0.003464873 -0.000060794 12 6 0.000958600 -0.000435961 0.001544571 13 1 0.000913800 0.002915137 -0.003695727 14 6 -0.000592014 0.001388876 -0.002455107 15 6 -0.003172363 -0.002692268 0.006821939 16 8 0.003585791 0.000720381 -0.001566955 17 7 -0.006741439 -0.007401334 -0.007280287 18 6 0.005543626 0.007967083 0.003234198 19 15 0.007670347 0.006404224 -0.000433208 20 8 -0.004267412 -0.005057639 -0.001224507 21 8 -0.001287248 -0.000852475 0.000192237 22 6 -0.001118777 -0.000413599 -0.001272446 23 6 -0.002424427 0.000124809 0.000317692 24 6 0.000958269 -0.000292173 -0.000828920 25 6 0.000140482 0.000328871 -0.000571558 26 6 0.000397588 -0.000429639 0.000285221 27 6 0.000075225 -0.000139011 0.000511863 28 6 -0.000219900 -0.000174924 0.000352206 29 1 0.001896032 0.001027426 0.002661884 30 1 -0.000435643 -0.000326043 0.000011200 31 1 0.001945473 0.000276696 0.000991729 32 1 0.001182089 -0.000523457 0.000915458 33 1 -0.000276003 0.000444317 -0.000178013 34 1 0.000301567 -0.000193461 -0.000176467 35 1 0.000137057 -0.000382191 0.000586493 36 1 0.000290136 -0.000354330 -0.000544884 37 1 0.000296801 -0.000134533 0.001967440 38 1 -0.000455061 -0.000157536 0.000498206 39 1 0.000248059 -0.000268022 -0.000091418 40 1 -0.000236142 0.000224057 0.000092786 41 1 0.000146473 -0.000159902 -0.000144071 42 1 -0.000017221 0.000160982 -0.000145074 43 1 0.000491195 -0.000188791 -0.002143252 44 1 -0.000823119 0.000690989 -0.000700525 45 1 0.000555499 -0.000401480 0.000598693 46 1 0.000436099 0.000372848 -0.001020025 47 1 -0.000724175 -0.000576640 -0.000627147 48 1 -0.000333131 0.000288935 -0.000171030 49 1 0.000562398 0.001147821 0.001069482 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967083 RMS 0.002371005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007519765 RMS 0.001385770 Search for a local minimum. Step number 12 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 6.32D-01 RLast= 9.17D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00207 0.00248 0.00324 0.00354 0.00461 Eigenvalues --- 0.00564 0.00973 0.01058 0.01080 0.01240 Eigenvalues --- 0.01292 0.01413 0.01428 0.01839 0.01913 Eigenvalues --- 0.01961 0.01980 0.01999 0.02019 0.02051 Eigenvalues --- 0.02145 0.02154 0.02384 0.02530 0.02577 Eigenvalues --- 0.02786 0.02897 0.03489 0.03952 0.04145 Eigenvalues --- 0.04827 0.05122 0.05231 0.05263 0.05279 Eigenvalues --- 0.05395 0.05977 0.06318 0.06858 0.06923 Eigenvalues --- 0.07096 0.07400 0.07464 0.07516 0.07746 Eigenvalues --- 0.07761 0.09321 0.10086 0.11403 0.12387 Eigenvalues --- 0.13349 0.14078 0.14941 0.15238 0.15556 Eigenvalues --- 0.15692 0.15916 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16018 0.16026 0.16114 0.16441 0.16838 Eigenvalues --- 0.17392 0.18008 0.19201 0.19927 0.20150 Eigenvalues --- 0.21993 0.22001 0.22159 0.22552 0.22653 Eigenvalues --- 0.22834 0.23482 0.24734 0.24807 0.24976 Eigenvalues --- 0.25003 0.25008 0.25120 0.25568 0.25702 Eigenvalues --- 0.26103 0.26765 0.28984 0.29378 0.29411 Eigenvalues --- 0.29884 0.30227 0.30544 0.32674 0.32709 Eigenvalues --- 0.33669 0.33832 0.34804 0.34837 0.34874 Eigenvalues --- 0.34893 0.35271 0.35518 0.38767 0.39278 Eigenvalues --- 0.41275 0.41949 0.42995 0.44754 0.46037 Eigenvalues --- 0.46434 0.47026 0.49718 0.50042 0.50050 Eigenvalues --- 0.50055 0.50058 0.50060 0.50065 0.50071 Eigenvalues --- 0.50079 0.50584 0.50753 0.51966 0.53537 Eigenvalues --- 0.56039 0.57018 0.58643 0.58971 0.61586 Eigenvalues --- 0.74820 0.87389 0.88886 0.89862 0.96910 Eigenvalues --- 1.365961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.20047529D-03. Quartic linear search produced a step of -0.18503. Iteration 1 RMS(Cart)= 0.04465479 RMS(Int)= 0.00131469 Iteration 2 RMS(Cart)= 0.00169900 RMS(Int)= 0.00032903 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00032903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 -0.00007 0.00032 -0.00030 0.00002 2.85848 R2 2.04872 0.00038 0.00020 0.00034 0.00054 2.04926 R3 2.04447 0.00113 -0.00034 0.00132 0.00099 2.04546 R4 2.04376 0.00020 -0.00019 -0.00005 -0.00024 2.04351 R5 2.29719 0.00088 -0.00095 0.00237 0.00142 2.29861 R6 2.52436 -0.00059 0.00012 -0.00125 -0.00113 2.52323 R7 2.72950 0.00218 -0.00180 0.00869 0.00689 2.73639 R8 1.90599 0.00243 0.00047 0.00112 0.00159 1.90758 R9 2.89576 0.00044 -0.00048 0.00244 0.00196 2.89772 R10 2.88671 0.00177 0.00128 -0.00147 -0.00019 2.88652 R11 2.04831 0.00075 0.00044 0.00010 0.00054 2.04885 R12 2.27222 -0.00337 -0.00031 -0.00109 -0.00140 2.27082 R13 2.56869 0.00453 -0.00170 0.00899 0.00729 2.57599 R14 2.64223 0.00430 -0.00041 0.00432 0.00391 2.64614 R15 2.04324 0.00000 0.00033 -0.00074 -0.00040 2.04284 R16 2.04960 -0.00010 0.00028 -0.00100 -0.00072 2.04888 R17 3.14849 -0.00042 0.00054 -0.00513 -0.00459 3.14390 R18 2.73015 0.00320 -0.00095 0.00720 0.00625 2.73639 R19 1.88222 0.00343 -0.00094 0.00628 0.00534 1.88756 R20 2.04650 0.00037 0.00028 0.00026 0.00054 2.04704 R21 2.04028 0.00048 0.00009 0.00098 0.00107 2.04135 R22 2.05292 0.00001 -0.00028 -0.00019 -0.00047 2.05245 R23 2.86450 0.00036 0.00004 0.00022 0.00027 2.86476 R24 2.04803 0.00044 0.00038 0.00023 0.00061 2.04864 R25 2.05105 -0.00015 -0.00066 0.00077 0.00011 2.05116 R26 2.04222 0.00071 -0.00003 0.00020 0.00017 2.04239 R27 2.28152 -0.00274 -0.00016 -0.00151 -0.00167 2.27985 R28 2.54054 0.00096 -0.00065 0.00278 0.00213 2.54267 R29 2.77692 -0.00752 -0.00348 -0.00254 -0.00603 2.77090 R30 1.87621 0.00249 0.00038 0.00230 0.00268 1.87888 R31 3.48441 0.00095 0.00059 -0.00084 -0.00025 3.48416 R32 2.89342 0.00113 -0.00028 0.00170 0.00142 2.89484 R33 2.03866 0.00104 0.00017 0.00179 0.00196 2.04062 R34 2.80525 0.00634 0.00133 0.00444 0.00577 2.81102 R35 2.77757 0.00020 -0.00005 0.00127 0.00121 2.77879 R36 2.87347 -0.00073 -0.00022 -0.00226 -0.00248 2.87098 R37 2.04824 0.00052 -0.00033 0.00087 0.00054 2.04878 R38 2.05093 0.00022 0.00016 -0.00017 -0.00001 2.05091 R39 2.63239 -0.00097 -0.00002 -0.00163 -0.00165 2.63074 R40 2.63082 0.00046 -0.00014 0.00075 0.00061 2.63144 R41 2.62124 -0.00058 -0.00034 0.00012 -0.00022 2.62102 R42 2.02625 0.00061 0.00024 -0.00006 0.00018 2.02643 R43 2.61825 -0.00050 0.00017 -0.00047 -0.00031 2.61794 R44 2.03437 0.00035 -0.00010 -0.00001 -0.00011 2.03426 R45 2.61763 -0.00011 0.00014 -0.00023 -0.00009 2.61754 R46 2.03337 0.00031 -0.00010 -0.00002 -0.00012 2.03325 R47 2.61673 0.00016 -0.00010 0.00064 0.00054 2.61728 R48 2.03426 0.00024 -0.00012 -0.00010 -0.00022 2.03404 R49 2.03374 0.00021 -0.00014 -0.00008 -0.00022 2.03353 A1 1.89903 0.00025 -0.00060 0.00193 0.00132 1.90036 A2 1.89400 -0.00070 0.00049 -0.00275 -0.00226 1.89174 A3 1.95524 0.00160 0.00185 0.00262 0.00446 1.95970 A4 1.88030 0.00006 0.00000 -0.00055 -0.00056 1.87974 A5 1.91499 -0.00082 -0.00020 -0.00162 -0.00182 1.91317 A6 1.91859 -0.00043 -0.00158 0.00027 -0.00131 1.91728 A7 2.11631 -0.00164 0.00048 -0.00521 -0.00511 2.11120 A8 2.02549 -0.00301 -0.00075 -0.00385 -0.00499 2.02050 A9 2.14106 0.00470 0.00027 0.01018 0.01005 2.15111 A10 2.10004 0.00495 -0.00001 0.01658 0.01666 2.11670 A11 2.09529 -0.00270 0.00109 -0.01218 -0.01100 2.08429 A12 2.04011 -0.00192 0.00164 -0.00959 -0.00787 2.03224 A13 1.94702 -0.00085 0.00022 0.00017 0.00038 1.94740 A14 1.92266 -0.00165 -0.00069 -0.01041 -0.01109 1.91157 A15 1.89171 0.00184 0.00163 0.00628 0.00792 1.89963 A16 1.90034 0.00194 -0.00055 0.00406 0.00351 1.90385 A17 1.90865 -0.00096 -0.00042 -0.00251 -0.00294 1.90571 A18 1.89267 -0.00033 -0.00020 0.00248 0.00229 1.89496 A19 2.12726 0.00033 0.00101 -0.00243 -0.00154 2.12572 A20 2.00964 -0.00104 -0.00037 -0.00250 -0.00299 2.00664 A21 2.14601 0.00068 -0.00130 0.00428 0.00286 2.14887 A22 1.92674 0.00035 0.00023 -0.00407 -0.00385 1.92289 A23 1.91544 -0.00022 -0.00113 0.00580 0.00467 1.92011 A24 1.89835 -0.00011 0.00052 -0.00138 -0.00089 1.89747 A25 1.94114 0.00176 0.00079 0.00634 0.00713 1.94827 A26 1.89983 -0.00158 -0.00039 -0.00555 -0.00595 1.89388 A27 1.88123 -0.00027 -0.00003 -0.00134 -0.00136 1.87987 A28 2.07565 0.00611 0.00041 0.00191 0.00232 2.07797 A29 2.05307 0.00152 0.00862 -0.00701 0.00389 2.05696 A30 1.95093 -0.00121 0.01391 -0.02452 -0.00785 1.94308 A31 1.98840 0.00142 0.00980 -0.00497 0.00772 1.99611 A32 1.89878 -0.00025 0.00073 -0.00207 -0.00133 1.89745 A33 1.91235 0.00053 -0.00066 0.00467 0.00400 1.91634 A34 1.95588 0.00119 0.00064 0.00184 0.00248 1.95836 A35 1.89968 -0.00021 0.00040 -0.00180 -0.00140 1.89828 A36 1.90528 -0.00051 -0.00086 -0.00063 -0.00150 1.90379 A37 1.89115 -0.00079 -0.00025 -0.00211 -0.00236 1.88879 A38 1.97430 -0.00108 -0.00055 -0.00186 -0.00241 1.97189 A39 1.88478 -0.00034 0.00005 -0.00056 -0.00051 1.88426 A40 1.89418 0.00227 0.00179 0.00400 0.00579 1.89996 A41 1.89044 0.00046 -0.00009 0.00071 0.00062 1.89106 A42 1.91602 -0.00041 -0.00016 -0.00041 -0.00056 1.91545 A43 1.90291 -0.00094 -0.00110 -0.00197 -0.00306 1.89985 A44 2.10935 -0.00106 -0.00034 0.00092 -0.00022 2.10913 A45 2.00251 0.00106 0.00065 0.00051 0.00035 2.00286 A46 2.17018 0.00010 -0.00010 0.00159 0.00068 2.17086 A47 2.15342 0.00144 0.00187 -0.00162 0.00070 2.15412 A48 2.06568 -0.00247 0.00060 -0.01172 -0.01058 2.05511 A49 1.99535 0.00100 0.00502 -0.00484 0.00060 1.99594 A50 1.89438 -0.00028 0.00136 -0.00025 0.00111 1.89549 A51 1.96367 0.00085 0.00001 -0.00019 -0.00018 1.96349 A52 1.86234 -0.00027 -0.00041 0.00276 0.00235 1.86470 A53 1.95969 -0.00064 0.00020 -0.00361 -0.00340 1.95628 A54 1.84909 0.00069 -0.00016 0.00308 0.00291 1.85200 A55 1.92858 -0.00034 -0.00103 -0.00128 -0.00230 1.92628 A56 1.66679 0.00148 0.00126 0.00074 0.00200 1.66879 A57 1.85956 0.00088 0.00022 0.00434 0.00457 1.86413 A58 1.90142 -0.00001 0.00038 0.00228 0.00266 1.90408 A59 1.90358 0.00018 0.00094 -0.00101 -0.00008 1.90350 A60 1.92839 -0.00032 0.00044 -0.00330 -0.00287 1.92552 A61 2.14278 -0.00142 -0.00237 -0.00194 -0.00433 2.13846 A62 2.05228 -0.00065 -0.00239 -0.00067 -0.00307 2.04921 A63 1.91154 -0.00195 -0.00150 -0.00564 -0.00714 1.90440 A64 1.84933 0.00249 0.00296 0.00408 0.00705 1.85638 A65 1.88192 0.00198 0.00233 0.00429 0.00662 1.88854 A66 1.91087 -0.00175 -0.00129 -0.00356 -0.00485 1.90602 A67 1.84774 -0.00014 0.00006 0.00164 0.00171 1.84945 A68 2.15314 -0.00034 -0.00177 0.00117 -0.00061 2.15253 A69 2.07305 0.00016 0.00170 -0.00164 0.00006 2.07311 A70 2.05595 0.00018 0.00011 0.00063 0.00074 2.05670 A71 2.10758 0.00011 0.00024 -0.00027 -0.00003 2.10754 A72 2.09902 -0.00031 -0.00046 -0.00082 -0.00128 2.09774 A73 2.07611 0.00019 0.00022 0.00122 0.00143 2.07754 A74 2.12162 -0.00018 -0.00028 -0.00029 -0.00057 2.12106 A75 2.07914 0.00022 0.00015 0.00047 0.00062 2.07976 A76 2.08242 -0.00004 0.00013 -0.00018 -0.00005 2.08237 A77 2.10752 -0.00002 -0.00030 0.00022 -0.00008 2.10743 A78 2.08217 -0.00012 0.00018 -0.00052 -0.00034 2.08182 A79 2.09348 0.00014 0.00012 0.00031 0.00043 2.09392 A80 2.09536 -0.00015 0.00008 -0.00024 -0.00017 2.09519 A81 2.09051 -0.00002 -0.00005 -0.00016 -0.00021 2.09031 A82 2.09730 0.00017 -0.00003 0.00040 0.00038 2.09768 A83 2.07830 0.00005 0.00015 -0.00005 0.00010 2.07840 A84 2.10286 -0.00008 -0.00015 -0.00012 -0.00026 2.10260 A85 2.10201 0.00003 0.00000 0.00016 0.00016 2.10217 D1 1.13547 -0.00106 -0.01359 -0.00411 -0.01758 1.11789 D2 -2.03280 0.00079 -0.00416 0.04195 0.03768 -1.99511 D3 -0.90590 -0.00088 -0.01352 -0.00298 -0.01640 -0.92230 D4 2.20902 0.00097 -0.00409 0.04307 0.03887 2.24788 D5 -3.02735 -0.00089 -0.01306 -0.00313 -0.01607 -3.04342 D6 0.08757 0.00096 -0.00363 0.04293 0.03919 0.12676 D7 -2.98214 -0.00158 -0.01057 -0.01608 -0.02681 -3.00895 D8 -0.17764 -0.00081 -0.00010 -0.03564 -0.03589 -0.21354 D9 0.13236 0.00018 -0.00100 0.03043 0.02959 0.16195 D10 2.93686 0.00095 0.00948 0.01087 0.02051 2.95737 D11 -1.23898 -0.00031 0.00903 -0.05770 -0.04868 -1.28766 D12 2.93159 -0.00107 0.01004 -0.05586 -0.04584 2.88575 D13 0.86337 -0.00082 0.00971 -0.05660 -0.04689 0.81648 D14 2.22939 -0.00085 -0.00105 -0.03804 -0.03908 2.19031 D15 0.11677 -0.00161 -0.00003 -0.03620 -0.03624 0.08053 D16 -1.95145 -0.00136 -0.00036 -0.03695 -0.03729 -1.98874 D17 -1.31212 -0.00057 0.04121 -0.16188 -0.12063 -1.43275 D18 1.85412 0.00096 0.05353 -0.13364 -0.08016 1.77396 D19 0.81345 -0.00188 0.04011 -0.17208 -0.13192 0.68152 D20 -2.30350 -0.00035 0.05243 -0.14384 -0.09145 -2.39495 D21 2.87867 -0.00170 0.03931 -0.16817 -0.12881 2.74985 D22 -0.23827 -0.00017 0.05163 -0.13993 -0.08834 -0.32662 D23 -1.05767 -0.00255 -0.00222 -0.00809 -0.01031 -1.06797 D24 1.08799 -0.00025 -0.00182 0.00109 -0.00073 1.08725 D25 -3.14104 -0.00076 -0.00220 0.00199 -0.00022 -3.14126 D26 3.08521 -0.00170 -0.00169 -0.00429 -0.00598 3.07924 D27 -1.05232 0.00060 -0.00129 0.00489 0.00360 -1.04872 D28 1.00184 0.00008 -0.00167 0.00579 0.00412 1.00596 D29 1.00996 -0.00147 -0.00076 -0.00501 -0.00577 1.00419 D30 -3.12757 0.00084 -0.00037 0.00417 0.00380 -3.12377 D31 -1.07341 0.00032 -0.00075 0.00507 0.00432 -1.06909 D32 -2.95666 -0.00160 -0.02302 0.00075 -0.02174 -2.97840 D33 -0.60745 0.00088 0.02851 -0.04224 -0.01439 -0.62184 D34 0.20988 -0.00005 -0.01069 0.02944 0.01940 0.22928 D35 2.55909 0.00243 0.04084 -0.01355 0.02676 2.58585 D36 1.89365 0.00092 0.00244 0.00418 0.00661 1.90026 D37 -0.23694 -0.00025 0.00318 -0.00471 -0.00155 -0.23848 D38 -2.30705 0.00002 0.00298 -0.00339 -0.00039 -2.30745 D39 -3.07525 -0.00092 0.00705 -0.01495 -0.00790 -3.08315 D40 -1.12441 0.00000 0.00856 -0.01480 -0.00624 -1.13065 D41 1.22035 -0.00118 0.00594 -0.01226 -0.00631 1.21405 D42 -3.08987 0.00068 0.03063 -0.03571 -0.00538 -3.09525 D43 -1.01494 0.00059 0.03116 -0.03639 -0.00553 -1.02047 D44 1.08490 0.00073 0.03081 -0.03470 -0.00418 1.08072 D45 0.86038 -0.00071 -0.02311 0.01666 -0.00616 0.85422 D46 2.93531 -0.00081 -0.02258 0.01598 -0.00631 2.92900 D47 -1.24804 -0.00067 -0.02293 0.01768 -0.00496 -1.25299 D48 -2.66839 0.00094 0.00288 0.04268 0.04555 -2.62284 D49 0.52224 -0.00131 -0.00753 -0.02242 -0.02994 0.49230 D50 1.52287 0.00127 0.00330 0.04332 0.04661 1.56948 D51 -1.56968 -0.00098 -0.00712 -0.02179 -0.02889 -1.59857 D52 -0.53764 0.00133 0.00359 0.04378 0.04736 -0.49027 D53 2.65300 -0.00092 -0.00682 -0.02132 -0.02813 2.62487 D54 2.82342 0.00137 0.01389 0.02184 0.03583 2.85925 D55 0.09424 0.00128 -0.01360 0.07515 0.06145 0.15570 D56 -0.26718 -0.00094 0.00306 -0.04583 -0.04268 -0.30986 D57 -2.99636 -0.00102 -0.02443 0.00748 -0.01706 -3.01341 D58 -1.93820 -0.00023 0.00672 -0.01447 -0.00762 -1.94582 D59 2.16539 0.00021 0.00543 -0.00950 -0.00394 2.16145 D60 0.04757 0.00030 0.00697 -0.00965 -0.00255 0.04503 D61 0.80591 -0.00089 0.03263 -0.06736 -0.03486 0.77105 D62 -1.37368 -0.00046 0.03134 -0.06239 -0.03118 -1.40486 D63 2.79168 -0.00037 0.03288 -0.06254 -0.02978 2.76190 D64 -0.98858 0.00004 -0.01172 0.01899 0.00727 -0.98131 D65 -2.90201 -0.00154 -0.01269 0.01423 0.00154 -2.90047 D66 0.97649 0.00060 -0.01063 0.02097 0.01034 0.98683 D67 1.19336 0.00049 -0.01055 0.01605 0.00549 1.19885 D68 -0.72008 -0.00110 -0.01152 0.01128 -0.00024 -0.72031 D69 -3.12476 0.00105 -0.00946 0.01802 0.00856 -3.11620 D70 -2.98306 0.00015 -0.01180 0.01440 0.00259 -2.98047 D71 1.38669 -0.00144 -0.01277 0.00963 -0.00314 1.38355 D72 -1.01799 0.00071 -0.01071 0.01637 0.00565 -1.01234 D73 -0.97875 -0.00062 0.00326 -0.02961 -0.02636 -1.00511 D74 1.17647 -0.00010 0.00333 -0.02912 -0.02579 1.15068 D75 -3.12099 0.00011 0.00420 -0.02777 -0.02357 3.13862 D76 -3.12209 -0.00041 0.00129 -0.02640 -0.02511 3.13598 D77 -0.96687 0.00011 0.00136 -0.02591 -0.02455 -0.99142 D78 1.01885 0.00032 0.00223 -0.02456 -0.02233 0.99652 D79 1.10083 -0.00064 0.00205 -0.02711 -0.02507 1.07576 D80 -3.02713 -0.00012 0.00212 -0.02662 -0.02450 -3.05164 D81 -1.04141 0.00009 0.00299 -0.02527 -0.02228 -1.06369 D82 -0.51879 -0.00097 -0.01117 0.01679 0.00562 -0.51317 D83 2.67294 -0.00108 -0.01232 0.01301 0.00069 2.67363 D84 -2.68891 0.00047 -0.00933 0.02127 0.01194 -2.67698 D85 0.50282 0.00036 -0.01048 0.01748 0.00700 0.50982 D86 1.59176 0.00047 -0.00998 0.01886 0.00888 1.60064 D87 -1.49969 0.00036 -0.01113 0.01508 0.00395 -1.49574 D88 -3.08586 -0.00015 -0.00095 -0.00276 -0.00372 -3.08958 D89 0.08934 -0.00020 -0.00084 -0.00738 -0.00823 0.08111 D90 0.00605 -0.00003 0.00023 0.00092 0.00115 0.00720 D91 -3.10193 -0.00008 0.00034 -0.00370 -0.00336 -3.10529 D92 3.08501 0.00012 0.00084 0.00255 0.00338 3.08840 D93 -0.05499 0.00009 0.00107 0.00214 0.00321 -0.05179 D94 -0.00924 0.00003 -0.00019 -0.00105 -0.00124 -0.01048 D95 3.13394 0.00000 0.00004 -0.00145 -0.00142 3.13252 D96 0.00107 0.00003 -0.00008 -0.00027 -0.00035 0.00072 D97 -3.13413 0.00000 0.00000 -0.00159 -0.00159 -3.13572 D98 3.10949 0.00007 -0.00020 0.00425 0.00406 3.11355 D99 -0.02571 0.00004 -0.00011 0.00293 0.00282 -0.02289 D100 0.00527 -0.00002 0.00001 0.00050 0.00051 0.00578 D101 -3.14159 0.00001 0.00018 0.00088 0.00106 -3.14052 D102 -3.13791 0.00001 -0.00022 0.00091 0.00069 -3.13722 D103 -0.00158 0.00004 -0.00005 0.00129 0.00124 -0.00034 D104 -0.00521 -0.00002 -0.00011 -0.00030 -0.00041 -0.00562 D105 -3.14074 -0.00001 -0.00002 -0.00004 -0.00006 -3.14080 D106 3.12995 0.00001 -0.00020 0.00103 0.00084 3.13078 D107 -0.00559 0.00002 -0.00011 0.00130 0.00119 -0.00440 D108 0.00209 0.00001 0.00014 0.00018 0.00032 0.00241 D109 3.13762 0.00000 0.00006 -0.00008 -0.00002 3.13760 D110 -3.13422 -0.00002 -0.00003 -0.00020 -0.00023 -3.13445 D111 0.00131 -0.00003 -0.00012 -0.00046 -0.00058 0.00074 Item Value Threshold Converged? Maximum Force 0.007520 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.189447 0.001800 NO RMS Displacement 0.044644 0.001200 NO Predicted change in Energy=-1.309812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655461 -3.871192 -1.543186 2 6 0 0.522301 -3.380326 -0.730776 3 8 0 1.648295 -3.781938 -0.955289 4 7 0 0.233444 -2.520822 0.249362 5 6 0 1.279013 -1.851014 0.994314 6 6 0 1.975217 -2.805669 1.971698 7 8 0 1.509612 -3.057774 3.050428 8 6 0 0.680582 -0.683850 1.777133 9 8 0 0.108817 0.244376 0.898354 10 1 0 -0.684231 -2.101978 0.287133 11 7 0 3.185922 -3.273543 1.555192 12 6 0 3.803164 -4.333128 2.325325 13 1 0 3.198120 -3.421171 0.567382 14 6 0 -0.370560 4.925581 0.914421 15 6 0 -1.290165 3.991975 0.152278 16 8 0 -2.388162 4.352138 -0.194418 17 7 0 -0.767331 2.781731 -0.116775 18 6 0 -1.572799 1.626799 -0.525891 19 15 0 -1.547944 0.381245 0.833283 20 8 0 -2.066463 -0.913270 0.315489 21 8 0 -2.030561 0.982138 2.085598 22 6 0 -1.110523 1.032756 -1.860086 23 6 0 -1.091374 1.955097 -3.067175 24 6 0 -1.957886 3.034006 -3.219286 25 6 0 -0.200786 1.685222 -4.103063 26 6 0 -1.934871 3.805106 -4.371934 27 6 0 -0.178174 2.451412 -5.257034 28 6 0 -1.049730 3.518523 -5.398100 29 1 0 0.099538 2.546741 0.309691 30 1 0 -0.780115 -4.934930 -1.373194 31 1 0 2.010574 -1.459722 0.296308 32 1 0 -0.040651 -1.050347 2.494152 33 1 0 1.473706 -0.192059 2.329068 34 1 0 4.771831 -4.556618 1.895020 35 1 0 3.942853 -4.009592 3.346463 36 1 0 0.679502 4.729345 0.729691 37 1 0 -0.117777 0.614590 -1.737543 38 1 0 -2.636265 3.296107 -2.431241 39 1 0 0.484626 0.861052 -4.004192 40 1 0 -2.611387 4.636878 -4.462200 41 1 0 0.521585 2.216884 -6.040554 42 1 0 -1.035192 4.120193 -6.290158 43 1 0 -1.765642 0.191785 -2.063685 44 1 0 -2.594414 1.968574 -0.600518 45 1 0 3.201750 -5.237477 2.334892 46 1 0 -0.429306 -3.729826 -2.592223 47 1 0 -1.571099 -3.353638 -1.291929 48 1 0 -0.561809 4.792060 1.974493 49 1 0 -0.604775 5.945171 0.642981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512641 0.000000 3 O 2.379261 1.216372 0.000000 4 N 2.413894 1.335236 2.245752 0.000000 5 C 3.776535 2.426384 2.768715 1.448036 0.000000 6 C 4.517767 3.121628 3.102778 2.466040 1.533410 7 O 5.143003 3.921265 4.073010 3.124562 2.395214 8 C 4.792565 3.685870 4.242728 2.430736 1.527481 9 O 4.845940 3.995434 4.692247 2.843069 2.401921 10 H 2.545784 2.031263 3.131542 1.009448 2.101765 11 N 4.971253 3.511685 2.987520 3.314952 2.444274 12 C 5.920989 4.583847 3.963547 4.509654 3.782039 13 H 4.416685 2.974372 2.202416 3.114654 2.516075 14 C 9.138064 8.514221 9.131948 7.500402 6.974935 15 C 8.068881 7.643012 8.384209 6.689344 6.438184 16 O 8.511438 8.279461 9.112359 7.369351 7.303448 17 N 6.805039 6.325432 7.044154 5.408574 5.185014 18 C 5.666066 5.431641 6.309854 4.589803 4.747530 19 P 4.952510 4.569640 5.545000 3.454895 3.605634 20 O 3.767613 3.725954 4.862465 2.806808 3.540110 21 O 6.214000 5.786204 6.743693 4.557215 4.491206 22 C 4.935201 4.839085 5.622366 4.345564 4.708886 23 C 6.038063 6.043959 6.699210 5.726117 6.049868 24 C 7.224083 7.313526 8.036623 6.905763 7.217712 25 C 6.134610 6.128210 6.573996 6.068193 6.377933 26 C 8.280354 8.421767 9.059568 8.128674 8.433111 27 C 7.348183 7.415312 7.790742 7.430542 7.727459 28 C 8.344081 8.476397 8.961843 8.367440 8.667060 29 H 6.722577 6.032530 6.637092 5.069690 4.604358 30 H 1.084423 2.127388 2.720516 3.080245 4.399504 31 H 4.038151 2.637911 2.662785 2.070344 1.084206 32 H 4.963392 4.018193 4.713043 2.697500 2.152231 33 H 5.750107 4.520272 4.868748 3.359548 2.138131 34 H 6.461159 5.131957 4.298938 5.239238 4.509029 35 H 6.713592 5.359107 4.880768 5.056499 4.157897 36 H 8.995406 8.241628 8.730386 7.279739 6.612909 37 H 4.522070 4.169248 4.802123 3.728533 3.936149 38 H 7.488818 7.579108 8.404439 7.018370 7.318243 39 H 5.454400 5.357794 5.675147 5.439935 5.742074 40 H 9.205082 9.381848 10.065772 9.029094 9.327459 41 H 7.660053 7.715082 7.944511 7.879843 8.161547 42 H 9.302697 9.465215 9.904827 9.406266 9.699195 43 H 4.243961 4.446494 5.354809 4.087147 4.774339 44 H 6.225032 6.192060 7.155056 5.373430 5.668878 45 H 5.637757 4.475129 3.918815 4.532162 4.118519 46 H 1.082408 2.119597 2.645505 3.158407 4.394489 47 H 1.081381 2.167470 3.265159 2.515062 3.950686 48 H 9.350656 8.676500 9.326393 7.555577 6.962744 49 H 10.056982 9.493282 10.111747 8.516489 8.028237 6 7 8 9 10 6 C 0.000000 7 O 1.201667 0.000000 8 C 2.493200 2.818525 0.000000 9 O 3.733401 4.183042 1.400276 0.000000 10 H 3.225772 3.655447 2.468583 2.551057 0.000000 11 N 1.363155 2.256613 3.610054 4.719721 4.237762 12 C 2.408231 2.722624 4.834073 6.052932 5.410081 13 H 1.961234 3.024671 3.910808 4.805160 4.109922 14 C 8.148173 8.475348 5.771905 4.705714 7.062468 15 C 7.757639 8.120159 5.327977 4.069186 6.125487 16 O 8.658252 8.979335 6.218149 4.929784 6.692599 17 N 6.565236 7.022497 4.206376 2.869895 4.901088 18 C 6.202672 6.651055 3.964940 2.601423 3.918461 19 P 4.885189 5.107958 2.644165 1.663678 2.685270 20 O 4.760187 4.986693 3.120144 2.532137 1.823293 21 O 5.514228 5.457528 3.197024 2.555539 3.815606 22 C 6.240021 6.907292 4.402744 3.117262 3.823457 23 C 7.580179 8.325807 5.794065 4.482460 5.279868 24 C 8.747423 9.404395 6.763740 5.385931 6.347874 25 C 7.861668 8.751795 6.400471 5.214026 5.818112 26 C 9.961566 10.679656 8.049991 6.680674 7.626575 27 C 9.193942 10.110078 7.748990 6.545394 7.192166 28 C 10.171510 11.007976 8.493403 7.190800 8.002843 29 H 5.910053 6.396134 3.595513 2.376446 4.714381 30 H 4.828448 5.323062 5.489068 5.724975 3.285041 31 H 2.149361 3.223338 2.136281 2.623564 2.770298 32 H 2.723571 2.596637 1.081024 2.060393 2.528054 33 H 2.685178 2.955330 1.084222 2.024930 3.531852 34 H 3.300417 3.771415 5.634762 6.766579 6.195093 35 H 2.685331 2.629498 4.915869 6.228107 5.865868 36 H 7.745830 8.167871 5.513603 4.524276 6.980157 37 H 5.462350 6.249745 3.830962 2.671396 3.435102 38 H 8.825152 9.359957 6.674725 5.285333 6.351324 39 H 7.167843 8.134830 5.987390 4.955450 5.344272 40 H 10.854652 11.516504 8.836090 7.445074 8.466538 41 H 9.567406 10.556711 8.340010 7.225621 7.755397 42 H 11.193229 12.051796 9.544836 8.246540 9.060868 43 H 6.266025 6.887748 4.637093 3.505715 3.457910 44 H 7.091630 7.445577 4.838820 3.539341 4.583243 45 H 2.747724 2.850689 5.234778 6.456050 5.396807 46 H 5.240722 6.004212 5.440688 5.316764 3.317464 47 H 4.850555 5.332389 4.649406 4.534882 2.201505 48 H 8.010117 8.189525 5.618548 4.721149 7.098586 49 H 9.219492 9.556121 6.847070 5.750956 8.055405 11 12 13 14 15 11 N 0.000000 12 C 1.448038 0.000000 13 H 0.998855 2.070775 0.000000 14 C 8.960177 10.253502 9.084282 0.000000 15 C 8.648194 9.998573 8.675928 1.515967 0.000000 16 O 9.606381 10.959720 9.602667 2.372568 1.206447 17 N 7.422266 8.801960 7.393840 2.411822 1.345523 18 C 7.140706 8.517696 7.031281 3.794975 2.476661 19 P 6.023962 7.286004 6.087215 4.695083 3.683421 20 O 5.890272 7.084306 5.836853 6.109581 4.968974 21 O 6.753062 7.895687 7.002372 4.435989 3.653085 22 C 6.976229 8.393729 6.655408 4.837305 3.583135 23 C 8.185366 9.621711 7.779075 5.019607 3.814874 24 C 9.436078 10.872308 9.088045 4.815101 3.568052 25 C 8.250757 9.673486 7.709790 5.975274 4.961429 26 C 10.557491 12.000383 10.147094 5.625663 4.573736 27 C 9.513080 10.925805 8.933667 6.651721 5.733281 28 C 10.602885 12.035377 10.089130 6.503000 5.575720 29 H 6.704680 8.069214 6.729307 2.499114 2.011157 30 H 5.202413 5.920106 4.677996 10.130676 9.070658 31 H 2.501235 3.948006 2.308902 6.842803 6.374686 32 H 4.029271 5.057674 4.452291 6.190000 5.698304 33 H 3.609170 4.751298 4.062549 5.620746 5.466584 34 H 2.068060 1.083248 2.351262 10.831337 10.623718 35 H 2.079270 1.080236 2.936692 10.215560 10.080296 36 H 8.426731 9.717598 8.532332 1.084096 2.180988 37 H 6.072406 7.507369 5.709222 5.067688 4.043840 38 H 9.641048 11.058770 9.389015 4.356841 2.995128 39 H 7.436305 8.834874 6.826402 6.437740 5.498072 40 H 11.506196 12.949053 11.134595 5.832041 4.843029 41 H 9.743656 11.120222 9.089351 7.516957 6.692126 42 H 11.577333 13.003649 11.037162 7.279859 6.448754 43 H 7.044342 8.411293 6.679438 5.764043 4.424705 44 H 8.095626 9.444629 7.997924 3.998057 2.522285 45 H 2.113107 1.086111 2.534379 10.865859 10.493993 46 H 5.520789 6.516138 4.820434 9.338954 8.240119 47 H 5.544525 6.551842 5.119281 8.651863 7.491507 48 H 8.903665 10.121518 9.141892 1.085429 2.119223 49 H 10.009306 11.309449 10.109208 1.080787 2.127328 16 17 18 19 20 16 O 0.000000 17 N 2.258162 0.000000 18 C 2.863942 1.466295 0.000000 19 P 4.186899 2.697091 1.843740 0.000000 20 O 5.299813 3.940511 2.720951 1.487529 0.000000 21 O 4.084514 3.112031 2.728554 1.470471 2.593674 22 C 3.927481 2.493156 1.531882 2.805359 3.071475 23 C 3.959823 3.081101 2.607235 4.230726 4.541007 24 C 3.327527 3.332662 3.063152 4.860917 5.299756 25 C 5.212923 4.172984 3.831709 5.280408 5.454953 26 C 4.237494 4.529550 4.434881 6.242342 6.652242 27 C 5.841823 5.184446 5.000869 6.576765 6.777886 28 C 5.437335 5.339944 5.252679 6.994345 7.302029 29 H 3.114842 0.994262 2.083555 2.770870 4.082067 30 H 9.498682 7.818287 6.663525 5.806877 4.547537 31 H 7.305300 5.086976 4.800332 4.042345 4.113540 32 H 6.475034 4.693595 4.316856 2.660803 2.978134 33 H 6.475472 4.455090 4.554144 3.420003 4.136115 34 H 11.618829 9.411749 9.184214 8.090076 7.907666 35 H 11.069694 8.961134 8.785582 7.466216 7.408502 36 H 3.225961 2.569636 4.034245 4.886534 6.288958 37 H 4.637364 2.783040 2.147034 2.951097 3.216624 38 H 2.485988 3.018981 2.747346 4.509765 5.058463 39 H 5.912273 4.513138 4.113143 5.269034 5.321270 40 H 4.283091 5.071964 5.062980 6.876297 7.343527 41 H 6.870461 6.088637 5.928419 7.409599 7.542886 42 H 6.248389 6.322490 6.303396 8.061393 8.368622 43 H 4.603284 3.390413 2.112171 2.911308 2.640475 44 H 2.426692 2.057538 1.079850 2.381281 3.069662 45 H 11.384430 9.277499 8.837346 7.508959 7.108504 46 H 8.654751 6.974416 5.854121 5.466841 4.366699 47 H 7.826308 6.298395 5.039005 4.297257 2.963878 48 H 2.869368 2.908103 4.158473 4.661557 6.129198 49 H 2.533665 3.257454 4.577299 5.646508 7.020113 21 22 23 24 25 21 O 0.000000 22 C 4.051846 0.000000 23 C 5.327269 1.519258 0.000000 24 C 5.688343 2.563290 1.392130 0.000000 25 C 6.491682 2.506847 1.392496 2.384886 0.000000 26 C 7.048264 3.830778 2.415868 1.386983 2.751954 27 C 7.713907 3.797515 2.423994 2.767528 1.385355 28 C 7.962475 4.324382 2.806999 2.409716 2.399754 29 H 3.184203 2.909352 3.629261 4.113891 4.506086 30 H 6.966961 5.996624 7.102037 8.264329 7.184304 31 H 5.049259 4.539133 5.709298 6.949940 5.842539 32 H 2.873613 4.944020 6.408204 7.280186 7.143685 33 H 3.703769 5.072220 6.348965 7.277881 6.906549 34 H 8.774205 8.941141 10.069905 11.360581 9.983211 35 H 7.885989 8.835724 10.102262 11.293363 10.251639 36 H 4.819179 4.855503 5.024803 5.042262 5.779023 37 H 4.290716 1.084169 2.124328 3.381588 2.597851 38 H 5.111083 2.788703 2.142290 1.072338 3.364743 39 H 6.589869 2.677905 2.135113 3.362093 1.076485 40 H 7.521179 4.691832 3.383561 2.130985 3.827825 41 H 8.606532 4.641363 3.392808 3.843828 2.135030 42 H 8.999524 5.400322 3.883093 3.385472 3.377677 43 H 4.232185 1.085295 2.137966 3.074181 2.972910 44 H 2.916541 2.159675 2.888547 2.897975 4.251772 45 H 8.131595 8.689612 9.967265 11.219990 10.047303 46 H 6.829980 4.866442 5.743018 6.962700 5.626509 47 H 5.515229 4.446952 5.618212 6.683286 5.930459 48 H 4.084738 5.397912 5.809235 5.658191 6.835164 49 H 5.361502 5.536511 5.470167 5.022240 6.390251 26 27 28 29 30 26 C 0.000000 27 C 2.387859 0.000000 28 C 1.385142 1.385004 0.000000 29 H 5.257368 5.574464 5.902885 0.000000 30 H 9.312042 8.366875 9.366612 7.718891 0.000000 31 H 8.067059 7.136330 8.159330 4.438917 4.759438 32 H 8.620130 8.506593 9.174991 4.210768 5.531108 33 H 8.514644 8.201561 8.935618 3.669775 6.425050 34 H 12.416642 11.169912 12.340506 8.648774 6.453561 35 H 12.457560 11.521615 12.572421 8.184042 6.740759 36 H 5.806526 6.462621 6.481216 2.297067 9.997540 37 H 4.518986 3.970439 4.764561 2.823402 5.600769 38 H 2.125400 3.839379 3.371767 3.944474 8.503806 39 H 3.828400 2.130296 3.370368 4.647518 6.489617 40 H 1.075949 3.365791 2.136679 5.872711 10.223259 41 H 3.367628 1.076368 2.139169 6.372796 8.638698 42 H 2.142027 2.141647 1.076097 6.879053 10.307126 43 H 4.291007 4.221783 4.764246 3.828528 5.266047 44 H 4.246343 5.268253 5.273061 2.901747 7.179629 45 H 12.374761 11.321672 12.431484 8.620859 5.449466 46 H 7.887287 6.735874 7.797207 6.935133 1.749678 47 H 7.801691 7.166653 8.022410 6.338035 1.769956 48 H 6.567840 7.610571 7.497672 2.872352 10.289266 49 H 5.612345 6.870118 6.525432 3.486613 11.066720 31 32 33 34 35 31 H 0.000000 32 H 3.034079 0.000000 33 H 2.455058 1.748482 0.000000 34 H 4.446480 5.984387 5.487750 0.000000 35 H 4.420292 5.035064 4.658899 1.758729 0.000000 36 H 6.345402 6.085785 5.235359 10.214414 9.688445 37 H 3.601278 4.548100 4.440814 7.990318 7.982412 38 H 7.186831 7.063170 7.191642 11.630207 11.403504 39 H 5.119454 6.793956 6.495961 9.084712 9.471781 40 H 9.009686 9.345803 9.280514 13.395765 13.367674 41 H 7.475984 9.155988 8.761284 11.265800 11.772432 42 H 9.153889 10.241470 9.958973 13.266714 13.555028 43 H 4.749405 5.029152 5.471471 8.997624 8.916736 44 H 5.810630 5.021212 5.458976 10.152212 9.698092 45 H 4.454903 5.298168 5.333143 1.766978 1.755053 46 H 4.410215 5.762107 6.352665 6.918870 7.379839 47 H 4.351757 4.688479 5.690170 7.199761 7.235234 48 H 6.965503 5.888579 5.395413 10.763448 9.982152 49 H 7.860832 7.258260 6.695414 11.864361 11.273289 36 37 38 39 40 36 H 0.000000 37 H 4.863549 0.000000 38 H 4.799998 3.743598 0.000000 39 H 6.116479 2.358247 4.259533 0.000000 40 H 6.147701 5.460828 2.433738 4.904276 0.000000 41 H 7.223131 4.635950 4.915677 2.446715 4.261817 42 H 7.251863 5.818694 4.258379 4.261160 2.468356 43 H 5.862690 1.732221 3.244980 3.045848 5.121231 44 H 4.484400 3.042996 2.261778 4.721449 4.693902 45 H 10.405573 7.864520 11.385100 9.206455 13.322759 46 H 9.155443 4.438634 7.366160 4.889283 8.846469 47 H 8.630571 4.249417 6.830206 5.417194 8.659166 48 H 1.759067 5.606035 5.094285 7.231357 6.756913 49 H 1.770627 5.858256 4.538208 6.973613 5.639237 41 42 43 44 45 41 H 0.000000 42 H 2.471527 0.000000 43 H 5.014770 5.816272 0.000000 44 H 6.274161 6.279541 2.446364 0.000000 45 H 11.528177 13.413022 8.573176 9.702542 0.000000 46 H 6.939635 8.698541 4.176623 6.412982 6.303494 47 H 7.613112 9.007088 3.633659 5.463621 6.283531 48 H 8.488006 8.305417 6.238480 4.328307 10.718483 49 H 7.735532 7.182216 6.463366 4.617172 11.933307 46 47 48 49 46 H 0.000000 47 H 1.770867 0.000000 48 H 9.669280 8.834057 0.000000 49 H 10.203083 9.547016 1.761941 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.525548 2.737726 2.000275 2 6 0 -2.962366 1.987122 0.761781 3 8 0 -3.604816 2.539694 -0.110850 4 7 0 -2.627064 0.695432 0.717461 5 6 0 -2.839362 -0.095861 -0.476521 6 6 0 -4.323373 -0.424870 -0.678536 7 8 0 -4.853599 -1.337148 -0.103546 8 6 0 -2.048644 -1.398633 -0.372860 9 8 0 -0.679204 -1.125400 -0.269177 10 1 0 -1.962375 0.332494 1.384882 11 7 0 -4.960769 0.339746 -1.609814 12 6 0 -6.401260 0.227833 -1.706125 13 1 0 -4.619786 1.278580 -1.604190 14 6 0 3.228032 -3.294911 -1.742429 15 6 0 3.190217 -2.351523 -0.556366 16 8 0 4.056913 -2.377449 0.282491 17 7 0 2.152868 -1.494604 -0.550873 18 6 0 1.729646 -0.746407 0.637026 19 15 0 0.089492 -1.387870 1.182732 20 8 0 -0.503004 -0.436912 2.161185 21 8 0 0.164481 -2.835006 1.432653 22 6 0 1.706248 0.766728 0.399249 23 6 0 3.000632 1.424562 -0.047931 24 6 0 4.261290 0.943772 0.295007 25 6 0 2.933182 2.597473 -0.795444 26 6 0 5.408072 1.621403 -0.091557 27 6 0 4.076822 3.278389 -1.179694 28 6 0 5.324806 2.792311 -0.826854 29 1 0 1.436322 -1.630807 -1.226572 30 1 0 -3.406172 3.041029 2.555686 31 1 0 -2.477707 0.460317 -1.334060 32 1 0 -2.403367 -1.980988 0.465977 33 1 0 -2.216509 -1.980030 -1.272491 34 1 0 -6.745417 0.858170 -2.517086 35 1 0 -6.675276 -0.794826 -1.920586 36 1 0 2.759516 -2.880575 -2.627913 37 1 0 0.938403 0.999695 -0.329835 38 1 0 4.358221 0.026112 0.841279 39 1 0 1.969382 2.983699 -1.079593 40 1 0 6.370519 1.225598 0.181756 41 1 0 3.991636 4.183147 -1.756518 42 1 0 6.217474 3.314053 -1.125038 43 1 0 1.379896 1.217625 1.330942 44 1 0 2.425064 -0.992202 1.425731 45 1 0 -6.898526 0.527266 -0.788135 46 1 0 -2.006639 3.635587 1.690134 47 1 0 -1.883058 2.142928 2.634945 48 1 0 2.696949 -4.200534 -1.466833 49 1 0 4.257292 -3.545220 -1.957067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2836075 0.1041306 0.0878379 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2648.5391573845 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73708180 A.U. after 13 cycles Convg = 0.6231D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157094 0.001524341 0.000740716 2 6 0.000423564 -0.001824486 0.002100519 3 8 -0.000100076 0.000574596 -0.001177625 4 7 0.002727625 -0.002084541 -0.000892842 5 6 0.000012528 0.000139049 -0.000449918 6 6 -0.000892836 0.003029308 0.003853711 7 8 0.001722079 0.000311525 -0.001307017 8 6 -0.000366644 -0.000139189 0.001079299 9 8 -0.001706087 0.000075476 -0.000401555 10 1 -0.001827159 -0.000060601 -0.000273630 11 7 -0.003558538 -0.005931635 -0.000558297 12 6 0.000357560 0.000725520 0.000293887 13 1 0.002072232 0.002720824 -0.002370273 14 6 -0.001371709 -0.000479210 0.001477838 15 6 0.001598690 0.002284261 -0.004901104 16 8 0.000526264 -0.001007668 0.002686993 17 7 -0.005213394 -0.006199617 -0.002762839 18 6 0.003631626 0.005364424 0.002244871 19 15 0.003857452 0.004607014 -0.000973872 20 8 -0.002302572 -0.002743230 0.000402001 21 8 -0.000513234 -0.001076624 0.000160647 22 6 -0.001150565 -0.000191185 -0.000557544 23 6 -0.000619477 0.000350887 0.000066390 24 6 0.000137059 -0.000519638 -0.000834505 25 6 -0.000059489 0.000541153 -0.000691004 26 6 0.000374561 -0.000428961 0.000002489 27 6 -0.000086195 -0.000155390 0.000570104 28 6 -0.000195905 -0.000159467 0.000529102 29 1 0.000748230 0.000550555 0.001762342 30 1 0.000319907 -0.000046704 0.000399053 31 1 0.000886223 -0.000307069 0.000550293 32 1 0.000608277 -0.000178486 0.000247028 33 1 -0.000416034 0.000121497 0.000309915 34 1 -0.000011931 -0.000063465 -0.000175182 35 1 -0.000187918 0.000213304 0.000080082 36 1 -0.000113705 -0.000466661 -0.000399990 37 1 0.000226767 -0.000101638 0.001001868 38 1 -0.000044976 0.000235337 0.000148816 39 1 0.000246259 -0.000318015 -0.000027357 40 1 -0.000210347 0.000291535 0.000056924 41 1 0.000217966 -0.000109277 -0.000234753 42 1 0.000001482 0.000193805 -0.000241088 43 1 0.000428941 -0.000155953 -0.001180641 44 1 -0.000211879 0.000219881 -0.000085377 45 1 0.000334770 -0.000516924 0.000427932 46 1 -0.000105191 0.000035282 -0.000994333 47 1 -0.000452212 -0.000101553 -0.000502291 48 1 0.000428102 0.000760394 0.000438797 49 1 -0.000013000 0.000497219 0.000361419 ------------------------------------------------------------------- Cartesian Forces: Max 0.006199617 RMS 0.001572888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005444834 RMS 0.000842297 Search for a local minimum. Step number 13 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.04D+00 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00245 0.00324 0.00354 0.00455 Eigenvalues --- 0.00565 0.00878 0.01009 0.01066 0.01248 Eigenvalues --- 0.01282 0.01348 0.01431 0.01787 0.01913 Eigenvalues --- 0.01961 0.01981 0.01999 0.02019 0.02051 Eigenvalues --- 0.02145 0.02154 0.02350 0.02550 0.02586 Eigenvalues --- 0.02885 0.03501 0.03650 0.04124 0.04395 Eigenvalues --- 0.04849 0.05205 0.05244 0.05287 0.05290 Eigenvalues --- 0.05472 0.05975 0.06484 0.06879 0.07008 Eigenvalues --- 0.07192 0.07378 0.07461 0.07506 0.07731 Eigenvalues --- 0.07761 0.09332 0.10055 0.11375 0.12378 Eigenvalues --- 0.13349 0.13830 0.14805 0.15017 0.15501 Eigenvalues --- 0.15609 0.15893 0.15993 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16013 0.16019 0.16233 0.16581 0.16812 Eigenvalues --- 0.17358 0.17980 0.19199 0.19640 0.20186 Eigenvalues --- 0.21484 0.21994 0.22001 0.22402 0.22693 Eigenvalues --- 0.22786 0.23520 0.24790 0.24821 0.24884 Eigenvalues --- 0.25009 0.25067 0.25148 0.25649 0.25736 Eigenvalues --- 0.25988 0.26797 0.28259 0.29193 0.29411 Eigenvalues --- 0.29711 0.30294 0.30400 0.32671 0.32697 Eigenvalues --- 0.33669 0.33781 0.34802 0.34836 0.34873 Eigenvalues --- 0.34893 0.35274 0.35313 0.38691 0.39279 Eigenvalues --- 0.40719 0.41963 0.42927 0.44753 0.45888 Eigenvalues --- 0.46434 0.47003 0.49481 0.50042 0.50048 Eigenvalues --- 0.50055 0.50059 0.50062 0.50066 0.50071 Eigenvalues --- 0.50077 0.50418 0.50598 0.51732 0.53314 Eigenvalues --- 0.56037 0.56942 0.58617 0.58976 0.59426 Eigenvalues --- 0.74803 0.87393 0.88835 0.89622 0.94592 Eigenvalues --- 1.353121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16384398D-03. Quartic linear search produced a step of 0.15274. Iteration 1 RMS(Cart)= 0.06047250 RMS(Int)= 0.00148465 Iteration 2 RMS(Cart)= 0.00266927 RMS(Int)= 0.00034413 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00034412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85848 0.00004 0.00000 0.00043 0.00043 2.85891 R2 2.04926 0.00007 0.00008 0.00068 0.00076 2.05002 R3 2.04546 0.00095 0.00015 0.00259 0.00274 2.04819 R4 2.04351 0.00022 -0.00004 0.00020 0.00017 2.04368 R5 2.29861 -0.00006 0.00022 -0.00050 -0.00028 2.29833 R6 2.52323 -0.00053 -0.00017 -0.00086 -0.00103 2.52220 R7 2.73639 0.00063 0.00105 0.00507 0.00612 2.74251 R8 1.90758 0.00163 0.00024 0.00308 0.00332 1.91090 R9 2.89772 -0.00022 0.00030 0.00124 0.00154 2.89926 R10 2.88652 0.00201 -0.00003 0.00460 0.00457 2.89109 R11 2.04885 0.00013 0.00008 0.00047 0.00056 2.04941 R12 2.27082 -0.00191 -0.00021 -0.00273 -0.00294 2.26788 R13 2.57599 0.00080 0.00111 0.00421 0.00532 2.58131 R14 2.64614 0.00267 0.00060 0.00583 0.00642 2.65256 R15 2.04284 -0.00018 -0.00006 -0.00070 -0.00076 2.04208 R16 2.04888 -0.00009 -0.00011 -0.00062 -0.00073 2.04815 R17 3.14390 -0.00013 -0.00070 -0.00735 -0.00806 3.13584 R18 2.73639 0.00028 0.00095 0.00273 0.00368 2.74008 R19 1.88756 0.00197 0.00082 0.00609 0.00691 1.89447 R20 2.04704 0.00007 0.00008 0.00063 0.00071 2.04775 R21 2.04135 0.00012 0.00016 0.00103 0.00120 2.04255 R22 2.05245 0.00025 -0.00007 -0.00007 -0.00014 2.05231 R23 2.86476 0.00049 0.00004 0.00107 0.00111 2.86588 R24 2.04864 0.00004 0.00009 0.00069 0.00079 2.04943 R25 2.05116 0.00026 0.00002 0.00055 0.00056 2.05173 R26 2.04239 0.00038 0.00003 0.00074 0.00077 2.04316 R27 2.27985 -0.00155 -0.00025 -0.00310 -0.00335 2.27650 R28 2.54267 0.00095 0.00033 0.00379 0.00411 2.54678 R29 2.77090 -0.00544 -0.00092 -0.01527 -0.01619 2.75471 R30 1.87888 0.00128 0.00041 0.00314 0.00355 1.88244 R31 3.48416 0.00110 -0.00004 0.00470 0.00467 3.48883 R32 2.89484 0.00119 0.00022 0.00562 0.00583 2.90067 R33 2.04062 0.00028 0.00030 0.00123 0.00153 2.04215 R34 2.81102 0.00305 0.00088 0.00714 0.00802 2.81904 R35 2.77879 -0.00013 0.00019 0.00116 0.00134 2.78013 R36 2.87098 0.00047 -0.00038 0.00059 0.00021 2.87119 R37 2.04878 0.00036 0.00008 0.00093 0.00101 2.04979 R38 2.05091 0.00008 0.00000 -0.00020 -0.00020 2.05071 R39 2.63074 -0.00030 -0.00025 -0.00098 -0.00123 2.62951 R40 2.63144 0.00045 0.00009 0.00106 0.00115 2.63259 R41 2.62102 -0.00029 -0.00003 -0.00073 -0.00077 2.62025 R42 2.02643 0.00020 0.00003 0.00048 0.00051 2.02693 R43 2.61794 -0.00048 -0.00005 -0.00068 -0.00072 2.61722 R44 2.03426 0.00040 -0.00002 0.00048 0.00046 2.03472 R45 2.61754 -0.00029 -0.00001 -0.00058 -0.00060 2.61694 R46 2.03325 0.00035 -0.00002 0.00044 0.00043 2.03368 R47 2.61728 0.00000 0.00008 0.00009 0.00017 2.61745 R48 2.03404 0.00034 -0.00003 0.00038 0.00034 2.03438 R49 2.03353 0.00031 -0.00003 0.00031 0.00028 2.03381 A1 1.90036 -0.00098 0.00020 -0.00376 -0.00356 1.89680 A2 1.89174 0.00042 -0.00035 0.00040 0.00005 1.89179 A3 1.95970 0.00098 0.00068 0.00817 0.00885 1.96855 A4 1.87974 0.00011 -0.00009 -0.00078 -0.00087 1.87887 A5 1.91317 -0.00002 -0.00028 -0.00035 -0.00062 1.91254 A6 1.91728 -0.00054 -0.00020 -0.00402 -0.00423 1.91305 A7 2.11120 -0.00004 -0.00078 -0.00366 -0.00452 2.10668 A8 2.02050 -0.00125 -0.00076 -0.00614 -0.00698 2.01351 A9 2.15111 0.00131 0.00153 0.00976 0.01121 2.16231 A10 2.11670 0.00092 0.00254 0.01853 0.02108 2.13777 A11 2.08429 -0.00128 -0.00168 -0.01575 -0.01743 2.06686 A12 2.03224 0.00038 -0.00120 -0.00215 -0.00334 2.02889 A13 1.94740 -0.00161 0.00006 -0.00396 -0.00390 1.94350 A14 1.91157 0.00097 -0.00169 -0.00334 -0.00502 1.90655 A15 1.89963 0.00028 0.00121 0.00181 0.00301 1.90264 A16 1.90385 0.00115 0.00054 0.01047 0.01101 1.91486 A17 1.90571 -0.00041 -0.00045 -0.00910 -0.00958 1.89613 A18 1.89496 -0.00036 0.00035 0.00428 0.00465 1.89962 A19 2.12572 0.00187 -0.00023 0.00850 0.00821 2.13393 A20 2.00664 -0.00163 -0.00046 -0.00951 -0.01002 1.99663 A21 2.14887 -0.00019 0.00044 0.00091 0.00129 2.15016 A22 1.92289 0.00091 -0.00059 -0.00258 -0.00317 1.91972 A23 1.92011 -0.00006 0.00071 0.00013 0.00084 1.92095 A24 1.89747 -0.00028 -0.00014 0.00539 0.00525 1.90271 A25 1.94827 0.00030 0.00109 0.00175 0.00284 1.95111 A26 1.89388 -0.00071 -0.00091 -0.00151 -0.00241 1.89146 A27 1.87987 -0.00022 -0.00021 -0.00306 -0.00327 1.87661 A28 2.07797 0.00344 0.00035 0.00370 0.00405 2.08202 A29 2.05696 0.00018 0.00059 0.02321 0.02107 2.07803 A30 1.94308 0.00036 -0.00120 0.03370 0.02919 1.97227 A31 1.99611 0.00094 0.00118 0.03963 0.03786 2.03398 A32 1.89745 -0.00023 -0.00020 -0.00057 -0.00078 1.89667 A33 1.91634 -0.00054 0.00061 -0.00056 0.00005 1.91639 A34 1.95836 0.00114 0.00038 0.00610 0.00647 1.96483 A35 1.89828 0.00023 -0.00021 0.00014 -0.00008 1.89820 A36 1.90379 -0.00034 -0.00023 -0.00260 -0.00283 1.90096 A37 1.88879 -0.00027 -0.00036 -0.00265 -0.00302 1.88577 A38 1.97189 -0.00124 -0.00037 -0.00659 -0.00695 1.96494 A39 1.88426 0.00145 -0.00008 0.00770 0.00762 1.89188 A40 1.89996 0.00051 0.00088 0.00558 0.00646 1.90642 A41 1.89106 -0.00011 0.00010 -0.00033 -0.00022 1.89084 A42 1.91545 0.00018 -0.00009 -0.00057 -0.00065 1.91480 A43 1.89985 -0.00078 -0.00047 -0.00582 -0.00632 1.89353 A44 2.10913 -0.00061 -0.00003 -0.00092 -0.00126 2.10787 A45 2.00286 0.00049 0.00005 0.00047 0.00021 2.00308 A46 2.17086 0.00015 0.00010 0.00156 0.00136 2.17222 A47 2.15412 0.00079 0.00011 0.00453 0.00462 2.15875 A48 2.05511 -0.00155 -0.00162 -0.01154 -0.01318 2.04193 A49 1.99594 0.00064 0.00009 0.00974 0.00982 2.00576 A50 1.89549 -0.00003 0.00017 0.00967 0.00984 1.90533 A51 1.96349 0.00032 -0.00003 -0.00253 -0.00256 1.96093 A52 1.86470 -0.00024 0.00036 0.00075 0.00109 1.86579 A53 1.95628 -0.00023 -0.00052 -0.00227 -0.00279 1.95349 A54 1.85200 0.00009 0.00044 -0.00109 -0.00067 1.85134 A55 1.92628 0.00009 -0.00035 -0.00418 -0.00454 1.92173 A56 1.66879 0.00185 0.00031 0.01504 0.01529 1.68408 A57 1.86413 -0.00001 0.00070 -0.00532 -0.00473 1.85940 A58 1.90408 -0.00057 0.00041 -0.00145 -0.00112 1.90296 A59 1.90350 0.00092 -0.00001 0.00751 0.00750 1.91099 A60 1.92552 0.00022 -0.00044 0.00369 0.00324 1.92876 A61 2.13846 -0.00160 -0.00066 -0.01308 -0.01376 2.12470 A62 2.04921 0.00112 -0.00047 0.00024 -0.00025 2.04896 A63 1.90440 -0.00148 -0.00109 -0.01309 -0.01416 1.89024 A64 1.85638 0.00104 0.00108 0.01282 0.01392 1.87030 A65 1.88854 0.00045 0.00101 0.00353 0.00450 1.89304 A66 1.90602 -0.00128 -0.00074 -0.00407 -0.00484 1.90119 A67 1.84945 0.00005 0.00026 0.00064 0.00096 1.85042 A68 2.15253 0.00050 -0.00009 0.00007 -0.00002 2.15251 A69 2.07311 -0.00027 0.00001 0.00091 0.00092 2.07403 A70 2.05670 -0.00023 0.00011 -0.00101 -0.00090 2.05580 A71 2.10754 0.00013 -0.00001 0.00110 0.00110 2.10864 A72 2.09774 0.00005 -0.00020 -0.00059 -0.00078 2.09696 A73 2.07754 -0.00018 0.00022 -0.00059 -0.00038 2.07717 A74 2.12106 0.00009 -0.00009 0.00029 0.00020 2.12126 A75 2.07976 0.00001 0.00009 0.00005 0.00015 2.07991 A76 2.08237 -0.00010 -0.00001 -0.00034 -0.00035 2.08202 A77 2.10743 0.00005 -0.00001 -0.00028 -0.00029 2.10714 A78 2.08182 -0.00010 -0.00005 -0.00011 -0.00016 2.08166 A79 2.09392 0.00005 0.00007 0.00038 0.00045 2.09437 A80 2.09519 -0.00007 -0.00003 -0.00010 -0.00013 2.09506 A81 2.09031 0.00000 -0.00003 -0.00006 -0.00009 2.09021 A82 2.09768 0.00007 0.00006 0.00017 0.00022 2.09790 A83 2.07840 0.00003 0.00002 0.00003 0.00005 2.07844 A84 2.10260 -0.00003 -0.00004 -0.00032 -0.00036 2.10224 A85 2.10217 0.00001 0.00002 0.00029 0.00031 2.10248 D1 1.11789 0.00044 -0.00269 0.01213 0.00948 1.12737 D2 -1.99511 -0.00035 0.00576 0.01321 0.01893 -1.97619 D3 -0.92230 0.00062 -0.00250 0.01489 0.01243 -0.90987 D4 2.24788 -0.00018 0.00594 0.01597 0.02187 2.26976 D5 -3.04342 0.00037 -0.00245 0.01443 0.01201 -3.03142 D6 0.12676 -0.00042 0.00599 0.01551 0.02145 0.14821 D7 -3.00895 0.00029 -0.00410 -0.00166 -0.00579 -3.01475 D8 -0.21354 0.00044 -0.00548 -0.00012 -0.00567 -0.21920 D9 0.16195 -0.00049 0.00452 -0.00030 0.00429 0.16625 D10 2.95737 -0.00035 0.00313 0.00125 0.00442 2.96179 D11 -1.28766 0.00040 -0.00743 -0.03217 -0.03958 -1.32724 D12 2.88575 -0.00065 -0.00700 -0.04051 -0.04750 2.83825 D13 0.81648 -0.00094 -0.00716 -0.04481 -0.05197 0.76451 D14 2.19031 0.00058 -0.00597 -0.03094 -0.03690 2.15340 D15 0.08053 -0.00047 -0.00554 -0.03927 -0.04482 0.03571 D16 -1.98874 -0.00076 -0.00570 -0.04358 -0.04929 -2.03803 D17 -1.43275 -0.00088 -0.01842 -0.10654 -0.12495 -1.55771 D18 1.77396 -0.00179 -0.01224 -0.10473 -0.11696 1.65701 D19 0.68152 0.00007 -0.02015 -0.10625 -0.12639 0.55513 D20 -2.39495 -0.00084 -0.01397 -0.10444 -0.11839 -2.51334 D21 2.74985 0.00007 -0.01967 -0.10027 -0.11998 2.62988 D22 -0.32662 -0.00084 -0.01349 -0.09846 -0.11198 -0.43860 D23 -1.06797 -0.00108 -0.00157 -0.01372 -0.01530 -1.08327 D24 1.08725 -0.00012 -0.00011 -0.01318 -0.01329 1.07396 D25 -3.14126 -0.00059 -0.00003 -0.01363 -0.01366 3.12827 D26 3.07924 -0.00044 -0.00091 -0.01340 -0.01430 3.06494 D27 -1.04872 0.00052 0.00055 -0.01286 -0.01229 -1.06101 D28 1.00596 0.00006 0.00063 -0.01331 -0.01266 0.99330 D29 1.00419 -0.00040 -0.00088 -0.01094 -0.01184 0.99235 D30 -3.12377 0.00056 0.00058 -0.01040 -0.00983 -3.13360 D31 -1.06909 0.00010 0.00066 -0.01085 -0.01020 -1.07929 D32 -2.97840 0.00015 -0.00332 -0.02101 -0.02455 -3.00295 D33 -0.62184 0.00223 -0.00220 0.10446 0.10251 -0.51933 D34 0.22928 -0.00086 0.00296 -0.01948 -0.01675 0.21253 D35 2.58585 0.00123 0.00409 0.10599 0.11030 2.69615 D36 1.90026 0.00109 0.00101 0.01186 0.01287 1.91313 D37 -0.23848 0.00032 -0.00024 0.01231 0.01207 -0.22641 D38 -2.30745 0.00086 -0.00006 0.01599 0.01593 -2.29151 D39 -3.08315 -0.00033 -0.00121 0.00538 0.00419 -3.07896 D40 -1.13065 0.00133 -0.00095 0.01769 0.01670 -1.11394 D41 1.21405 -0.00120 -0.00096 -0.00461 -0.00555 1.20849 D42 -3.09525 0.00102 -0.00082 0.06269 0.06234 -3.03291 D43 -1.02047 0.00085 -0.00085 0.06219 0.06181 -0.95866 D44 1.08072 0.00089 -0.00064 0.06246 0.06229 1.14301 D45 0.85422 -0.00086 -0.00094 -0.06363 -0.06504 0.78918 D46 2.92900 -0.00103 -0.00096 -0.06413 -0.06557 2.86343 D47 -1.25299 -0.00100 -0.00076 -0.06386 -0.06509 -1.31808 D48 -2.62284 -0.00067 0.00696 -0.01432 -0.00736 -2.63020 D49 0.49230 0.00092 -0.00457 0.03005 0.02547 0.51777 D50 1.56948 -0.00074 0.00712 -0.01504 -0.00790 1.56158 D51 -1.59857 0.00086 -0.00441 0.02933 0.02492 -1.57364 D52 -0.49027 -0.00091 0.00723 -0.01548 -0.00825 -0.49852 D53 2.62487 0.00069 -0.00430 0.02889 0.02457 2.64944 D54 2.85925 -0.00055 0.00547 -0.00366 0.00178 2.86104 D55 0.15570 -0.00037 0.00939 -0.01308 -0.00370 0.15200 D56 -0.30986 0.00110 -0.00652 0.04246 0.03594 -0.27392 D57 -3.01341 0.00128 -0.00261 0.03304 0.03046 -2.98295 D58 -1.94582 0.00042 -0.00116 0.01074 0.00957 -1.93626 D59 2.16145 0.00052 -0.00060 0.00830 0.00769 2.16915 D60 0.04503 0.00038 -0.00039 0.01452 0.01413 0.05916 D61 0.77105 -0.00026 -0.00532 0.01509 0.00977 0.78082 D62 -1.40486 -0.00016 -0.00476 0.01266 0.00790 -1.39696 D63 2.76190 -0.00029 -0.00455 0.01887 0.01434 2.77624 D64 -0.98131 -0.00007 0.00111 -0.01871 -0.01759 -0.99889 D65 -2.90047 -0.00102 0.00024 -0.02074 -0.02053 -2.92101 D66 0.98683 0.00018 0.00158 -0.01268 -0.01108 0.97575 D67 1.19885 0.00016 0.00084 -0.01647 -0.01563 1.18323 D68 -0.72031 -0.00080 -0.00004 -0.01850 -0.01857 -0.73889 D69 -3.11620 0.00040 0.00131 -0.01044 -0.00911 -3.12531 D70 -2.98047 0.00018 0.00040 -0.02359 -0.02319 -3.00366 D71 1.38355 -0.00077 -0.00048 -0.02562 -0.02613 1.35742 D72 -1.01234 0.00043 0.00086 -0.01756 -0.01668 -1.02901 D73 -1.00511 -0.00008 -0.00403 0.01514 0.01110 -0.99400 D74 1.15068 0.00012 -0.00394 0.00897 0.00506 1.15574 D75 3.13862 0.00001 -0.00360 0.01003 0.00640 -3.13816 D76 3.13598 -0.00009 -0.00384 0.00601 0.00218 3.13816 D77 -0.99142 0.00010 -0.00375 -0.00015 -0.00387 -0.99528 D78 0.99652 -0.00001 -0.00341 0.00091 -0.00252 0.99400 D79 1.07576 -0.00011 -0.00383 0.01157 0.00774 1.08350 D80 -3.05164 0.00008 -0.00374 0.00540 0.00169 -3.04994 D81 -1.06369 -0.00003 -0.00340 0.00647 0.00304 -1.06066 D82 -0.51317 -0.00074 0.00086 -0.01892 -0.01806 -0.53123 D83 2.67363 -0.00069 0.00011 -0.01815 -0.01805 2.65558 D84 -2.67698 0.00005 0.00182 -0.00440 -0.00257 -2.67955 D85 0.50982 0.00010 0.00107 -0.00364 -0.00256 0.50726 D86 1.60064 0.00042 0.00136 -0.00492 -0.00357 1.59707 D87 -1.49574 0.00047 0.00060 -0.00416 -0.00356 -1.49930 D88 -3.08958 -0.00003 -0.00057 -0.00309 -0.00366 -3.09324 D89 0.08111 0.00011 -0.00126 0.00009 -0.00117 0.07994 D90 0.00720 -0.00008 0.00018 -0.00381 -0.00363 0.00357 D91 -3.10529 0.00006 -0.00051 -0.00062 -0.00114 -3.10643 D92 3.08840 0.00004 0.00052 0.00242 0.00293 3.09133 D93 -0.05179 0.00002 0.00049 0.00244 0.00293 -0.04886 D94 -0.01048 0.00007 -0.00019 0.00312 0.00292 -0.00756 D95 3.13252 0.00005 -0.00022 0.00313 0.00292 3.13544 D96 0.00072 0.00005 -0.00005 0.00202 0.00196 0.00269 D97 -3.13572 0.00008 -0.00024 0.00344 0.00319 -3.13252 D98 3.11355 -0.00008 0.00062 -0.00113 -0.00051 3.11304 D99 -0.02289 -0.00005 0.00043 0.00029 0.00072 -0.02217 D100 0.00578 -0.00002 0.00008 -0.00059 -0.00051 0.00527 D101 -3.14052 -0.00001 0.00016 -0.00051 -0.00035 -3.14088 D102 -3.13722 0.00000 0.00010 -0.00061 -0.00050 -3.13772 D103 -0.00034 0.00000 0.00019 -0.00053 -0.00034 -0.00069 D104 -0.00562 0.00000 -0.00006 0.00060 0.00054 -0.00508 D105 -3.14080 0.00001 -0.00001 0.00063 0.00062 -3.14018 D106 3.13078 -0.00004 0.00013 -0.00083 -0.00071 3.13008 D107 -0.00440 -0.00003 0.00018 -0.00080 -0.00062 -0.00502 D108 0.00241 -0.00001 0.00005 -0.00130 -0.00125 0.00116 D109 3.13760 -0.00002 0.00000 -0.00134 -0.00134 3.13625 D110 -3.13445 -0.00002 -0.00003 -0.00137 -0.00141 -3.13586 D111 0.00074 -0.00003 -0.00009 -0.00141 -0.00150 -0.00077 Item Value Threshold Converged? Maximum Force 0.005445 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.239179 0.001800 NO RMS Displacement 0.060400 0.001200 NO Predicted change in Energy=-1.288703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688625 -3.831313 -1.508420 2 6 0 0.517971 -3.344181 -0.736667 3 8 0 1.635888 -3.725743 -1.026270 4 7 0 0.252002 -2.525044 0.282977 5 6 0 1.294755 -1.845429 1.029292 6 6 0 2.004489 -2.802624 1.995678 7 8 0 1.622091 -2.978351 3.119580 8 6 0 0.679066 -0.684236 1.812332 9 8 0 0.114853 0.246568 0.926008 10 1 0 -0.677732 -2.134251 0.356522 11 7 0 3.148241 -3.360362 1.499051 12 6 0 3.805797 -4.409207 2.254037 13 1 0 3.130178 -3.469672 0.502682 14 6 0 -0.435607 4.964839 0.885499 15 6 0 -1.340505 4.006631 0.135205 16 8 0 -2.457286 4.331523 -0.178614 17 7 0 -0.794568 2.802645 -0.126837 18 6 0 -1.568809 1.632679 -0.522696 19 15 0 -1.536103 0.393018 0.845024 20 8 0 -2.054236 -0.913510 0.345120 21 8 0 -2.026475 0.992468 2.095852 22 6 0 -1.084450 1.034073 -1.850552 23 6 0 -1.065288 1.948343 -3.063906 24 6 0 -1.957270 3.001384 -3.241900 25 6 0 -0.146166 1.696899 -4.080140 26 6 0 -1.929578 3.768247 -4.396784 27 6 0 -0.118884 2.458019 -5.236903 28 6 0 -1.014839 3.501381 -5.401662 29 1 0 0.081890 2.600750 0.301368 30 1 0 -0.793197 -4.899646 -1.351645 31 1 0 2.026511 -1.449683 0.333550 32 1 0 -0.048612 -1.057844 2.518482 33 1 0 1.458360 -0.187686 2.378753 34 1 0 4.744112 -4.650069 1.768452 35 1 0 4.012188 -4.063871 3.257244 36 1 0 0.614794 4.798272 0.673181 37 1 0 -0.085041 0.639523 -1.701905 38 1 0 -2.659538 3.248832 -2.469842 39 1 0 0.558197 0.890971 -3.963099 40 1 0 -2.625388 4.582084 -4.504804 41 1 0 0.603369 2.238133 -6.004340 42 1 0 -0.996476 4.100336 -6.295654 43 1 0 -1.715680 0.177782 -2.064905 44 1 0 -2.597258 1.952165 -0.612413 45 1 0 3.204751 -5.310925 2.325599 46 1 0 -0.506737 -3.670402 -2.564720 47 1 0 -1.602139 -3.331114 -1.217099 48 1 0 -0.595353 4.824347 1.950180 49 1 0 -0.702662 5.980852 0.629808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512870 0.000000 3 O 2.376337 1.216223 0.000000 4 N 2.408365 1.334690 2.251876 0.000000 5 C 3.783849 2.443003 2.806651 1.451274 0.000000 6 C 4.537595 3.157329 3.181224 2.466091 1.534225 7 O 5.242646 4.027848 4.212702 3.182601 2.399993 8 C 4.775151 3.687635 4.268950 2.431026 1.529900 9 O 4.816755 3.977495 4.680192 2.848532 2.404015 10 H 2.521537 2.022053 3.130144 1.011204 2.103982 11 N 4.897777 3.452104 2.966136 3.250353 2.439489 12 C 5.889811 4.570383 3.991998 4.479353 3.791872 13 H 4.331117 2.894022 2.153177 3.037184 2.506843 14 C 9.119603 8.519422 9.136311 7.545475 7.028128 15 C 8.034912 7.632072 8.366454 6.724634 6.480015 16 O 8.457449 8.251061 9.077011 7.386869 7.327454 17 N 6.777123 6.314912 7.023955 5.444955 5.225562 18 C 5.621529 5.400886 6.263893 4.609895 4.765071 19 P 4.909368 4.548365 5.525166 3.468185 3.613635 20 O 3.716729 3.700631 4.838014 2.814185 3.542923 21 O 6.168426 5.770952 6.739589 4.566275 4.496863 22 C 4.893436 4.793495 5.543963 4.359515 4.716529 23 C 5.997153 5.994461 6.606328 5.740042 6.059438 24 C 7.162413 7.257355 7.941917 6.917157 7.232589 25 C 6.121204 6.085423 6.473553 6.084417 6.382056 26 C 8.224106 8.365021 8.957276 8.140330 8.447010 27 C 7.333613 7.370429 7.684241 7.445639 7.731962 28 C 8.308559 8.424571 8.854475 8.380800 8.676392 29 H 6.726103 6.050611 6.648462 5.128650 4.665772 30 H 1.084826 2.125283 2.717419 3.066457 4.399619 31 H 4.054255 2.647675 2.679953 2.075534 1.084500 32 H 4.931297 4.018003 4.745576 2.690823 2.154672 33 H 5.744187 4.533612 4.913608 3.363156 2.143810 34 H 6.397100 5.083427 4.280877 5.186657 4.506709 35 H 6.698006 5.355263 4.910156 5.035201 4.155683 36 H 8.996000 8.264175 8.751548 7.342673 6.687894 37 H 4.515543 4.143091 4.740635 3.750712 3.941860 38 H 7.411969 7.521188 8.317408 7.027996 7.337021 39 H 5.466259 5.324283 5.576776 5.458212 5.740590 40 H 9.138634 9.322298 9.963868 9.039552 9.343804 41 H 7.662944 7.675799 7.836778 7.895674 8.162443 42 H 9.269490 9.413645 9.795063 9.419806 9.708589 43 H 4.175806 4.376943 5.248740 4.085290 4.767616 44 H 6.155836 6.145841 7.094324 5.381952 5.680200 45 H 5.661037 4.523754 4.026060 4.544465 4.163912 46 H 1.083856 2.120901 2.638320 3.161788 4.415068 47 H 1.081469 2.173902 3.267562 2.517501 3.955442 48 H 9.321538 8.670841 9.324255 7.583610 6.993315 49 H 10.042450 9.503338 10.120741 8.566327 8.087023 6 7 8 9 10 6 C 0.000000 7 O 1.200110 0.000000 8 C 2.505580 2.803776 0.000000 9 O 3.743326 4.181343 1.403675 0.000000 10 H 3.213699 3.692720 2.462280 2.573092 0.000000 11 N 1.365972 2.258579 3.654671 4.747606 4.176935 12 C 2.427462 2.750470 4.883335 6.087937 5.373827 13 H 1.985237 3.060046 3.934690 4.804356 4.037932 14 C 8.217059 8.504088 5.832115 4.750445 7.122887 15 C 7.811293 8.153125 5.375468 4.108711 6.180508 16 O 8.690859 8.997425 6.241667 4.952065 6.727512 17 N 6.615046 7.056868 4.253271 2.910164 4.961877 18 C 6.227566 6.686525 3.984143 2.618160 3.969484 19 P 4.906314 5.149167 2.646343 1.659415 2.713397 20 O 4.771408 5.047433 3.110662 2.527480 1.839864 21 O 5.537276 5.488848 3.195570 2.551506 3.823708 22 C 6.249422 6.937372 4.413535 3.125344 3.882637 23 C 7.589111 8.350439 5.809556 4.495352 5.340141 24 C 8.764375 9.435968 6.788176 5.408712 6.400048 25 C 7.860444 8.764740 6.408747 5.218535 5.885936 26 C 9.975810 10.706384 8.073583 6.701793 7.681179 27 C 9.192023 10.120075 7.759007 6.551840 7.258626 28 C 10.177301 11.025058 8.510606 7.204819 8.064160 29 H 5.980262 6.437462 3.664801 2.435865 4.795863 30 H 4.840363 5.432941 5.472475 5.700506 3.252472 31 H 2.143269 3.203490 2.142035 2.623493 2.789640 32 H 2.744595 2.615514 1.080623 2.064991 2.495699 33 H 2.698686 2.891962 1.083833 2.025848 3.527240 34 H 3.312132 3.790409 5.679292 6.790936 6.141602 35 H 2.685731 2.628663 4.961795 6.261292 5.842343 36 H 7.839252 8.214340 5.599972 4.586052 7.059091 37 H 5.466867 6.264985 3.832240 2.664638 3.504601 38 H 8.849527 9.399564 6.704649 5.314379 6.394801 39 H 7.158312 8.140508 5.987612 4.951280 5.416514 40 H 10.873175 11.546969 8.863394 7.469895 8.516749 41 H 9.558904 10.559139 8.345437 7.227357 7.824291 42 H 11.198340 12.066952 9.562374 8.260688 9.122671 43 H 6.261853 6.926816 4.637979 3.507298 3.505159 44 H 7.112399 7.486031 4.854307 3.554060 4.617598 45 H 2.800188 2.928502 5.296110 6.510919 5.389081 46 H 5.277927 6.109182 5.429724 5.283390 3.304944 47 H 4.858909 5.415430 4.624641 4.510074 2.182497 48 H 8.058036 8.195527 5.655761 4.744406 7.139231 49 H 9.292132 9.584924 6.908758 5.799834 8.119741 11 12 13 14 15 11 N 0.000000 12 C 1.449986 0.000000 13 H 1.002511 2.099151 0.000000 14 C 9.084568 10.379554 9.165280 0.000000 15 C 8.733928 10.089609 8.718782 1.516557 0.000000 16 O 9.664450 11.024716 9.619905 2.370782 1.204672 17 N 7.494792 8.879343 7.425759 2.414283 1.347700 18 C 7.160201 8.549914 7.011838 3.790838 2.473985 19 P 6.038103 7.320012 6.067269 4.702582 3.687858 20 O 5.863822 7.085467 5.782468 6.121026 4.976069 21 O 6.788297 7.951006 7.002853 4.446971 3.660583 22 C 6.960357 8.389962 6.601857 4.833000 3.583977 23 C 8.170481 9.613867 7.725114 5.009346 3.814001 24 C 9.434759 10.878195 9.043152 4.817264 3.577116 25 C 8.219269 9.644913 7.643961 5.951535 4.952821 26 C 10.552828 11.999946 10.099177 5.618389 4.576326 27 C 9.481600 10.893856 8.867737 6.623312 5.722770 28 C 10.584640 12.017723 10.031851 6.481174 5.569402 29 H 6.809685 8.174344 6.795780 2.489564 2.006818 30 H 5.102039 5.864488 4.569051 10.121301 9.046106 31 H 2.503470 3.951318 2.308039 6.892951 6.414632 32 H 4.069483 5.114492 4.470467 6.252129 5.744381 33 H 3.700735 4.831899 4.133528 5.689063 5.519008 34 H 2.069475 1.083625 2.366494 10.956987 10.706471 35 H 2.081483 1.080869 2.952732 10.340487 10.175041 36 H 8.582757 9.872147 8.643791 1.084512 2.176995 37 H 6.057996 7.501851 5.664214 5.052318 4.035912 38 H 9.652143 11.079763 9.353877 4.375941 3.016683 39 H 7.390348 8.791563 6.750815 6.410378 5.487122 40 H 11.509280 12.957060 11.091990 5.830695 4.848892 41 H 9.701566 11.074451 9.016936 7.482264 6.678342 42 H 11.558465 12.983504 10.979602 7.254715 6.440736 43 H 6.991278 8.377377 6.586256 5.767095 4.431854 44 H 8.105059 9.470095 7.965129 3.999085 2.521743 45 H 2.119215 1.086035 2.592065 10.996246 10.595944 46 H 5.474416 6.508779 4.761974 9.299272 8.180562 47 H 5.472151 6.515891 5.037030 8.637392 7.465901 48 H 9.011519 10.233327 9.206823 1.085727 2.125570 49 H 10.141169 11.441925 10.198982 1.081193 2.132844 16 17 18 19 20 16 O 0.000000 17 N 2.259376 0.000000 18 C 2.862087 1.457729 0.000000 19 P 4.172318 2.701978 1.846209 0.000000 20 O 5.286504 3.952127 2.733463 1.491772 0.000000 21 O 4.063014 3.120045 2.734250 1.471181 2.588162 22 C 3.943758 2.486578 1.534970 2.807325 3.091042 23 C 3.992758 3.070749 2.609775 4.233254 4.559570 24 C 3.376834 3.330915 3.068929 4.866612 5.310604 25 C 5.244466 4.155924 3.831898 5.281029 5.480683 26 C 4.288207 4.522508 4.438396 6.246883 6.664836 27 C 5.879152 5.166052 5.000721 6.577429 6.802335 28 C 5.481790 5.325461 5.253879 6.996766 7.321005 29 H 3.110204 0.996142 2.083519 2.790617 4.112782 30 H 9.453025 7.799066 6.630233 5.778370 4.512040 31 H 7.334105 5.123743 4.812530 4.043436 4.115837 32 H 6.490094 4.738939 4.335745 2.667975 2.960889 33 H 6.503512 4.505080 4.571203 3.414140 4.123204 34 H 11.675624 9.476922 9.196481 8.107191 7.887032 35 H 11.141896 9.039134 8.825314 7.514399 7.430124 36 H 3.221969 2.570770 4.027310 4.905318 6.313145 37 H 4.645302 2.768279 2.139734 2.941631 3.237275 38 H 2.542214 3.027684 2.755543 4.517313 5.061175 39 H 5.937412 4.494595 4.112257 5.268026 5.351795 40 H 4.336699 5.068027 5.066807 6.881532 7.351839 41 H 6.905721 6.067779 5.927339 7.409155 7.570426 42 H 6.293297 6.307065 6.304279 8.063789 8.387931 43 H 4.621866 3.390349 2.125254 2.923400 2.667163 44 H 2.422627 2.051533 1.080660 2.383509 3.069827 45 H 11.458907 9.372247 8.894566 7.563251 7.135580 46 H 8.574902 6.922894 5.781049 5.403456 4.296786 47 H 7.779829 6.282025 5.012239 4.257449 2.913713 48 H 2.870789 2.905334 4.153249 4.662945 6.134131 49 H 2.540184 3.268327 4.580948 5.653745 7.031360 21 22 23 24 25 21 O 0.000000 22 C 4.057492 0.000000 23 C 5.334856 1.519370 0.000000 24 C 5.703695 2.562807 1.391477 0.000000 25 C 6.494202 2.508142 1.393104 2.384203 0.000000 26 C 7.061774 3.830567 2.415700 1.386579 2.751600 27 C 7.717256 3.798330 2.424327 2.766757 1.384972 28 C 7.970620 4.324678 2.807058 2.408889 2.399410 29 H 3.201866 2.906129 3.614792 4.107728 4.479572 30 H 6.937090 5.961775 7.064052 8.206973 7.167826 31 H 5.049407 4.540642 5.713888 6.961778 5.839706 32 H 2.879989 4.953538 6.421360 7.300844 7.151220 33 H 3.690104 5.083857 6.368200 7.309476 6.916897 34 H 8.819652 8.909478 10.031942 11.338293 9.919922 35 H 7.961209 8.834836 10.093782 11.304474 10.213500 36 H 4.846075 4.840026 4.991051 5.017188 5.726398 37 H 4.279801 1.084705 2.128131 3.384555 2.603417 38 H 5.132009 2.787397 2.141452 1.072607 3.364312 39 H 6.587998 2.679856 2.135951 3.361777 1.076729 40 H 7.537420 4.691261 3.383296 2.130709 3.827685 41 H 8.607024 4.642462 3.393309 3.843240 2.134779 42 H 9.007614 5.400800 3.883297 3.384705 3.377579 43 H 4.251142 1.085189 2.134456 3.068618 2.971912 44 H 2.929422 2.159737 2.890806 2.902524 4.254190 45 H 8.194588 8.723330 9.998849 11.257797 10.068353 46 H 6.765566 4.793316 5.668463 6.861148 5.588778 47 H 5.463429 4.441185 5.618859 6.657813 5.966387 48 H 4.092998 5.389894 5.799423 5.668837 6.807897 49 H 5.365235 5.546942 5.480524 5.043946 6.391052 26 27 28 29 30 26 C 0.000000 27 C 2.387700 0.000000 28 C 1.384827 1.385095 0.000000 29 H 5.242297 5.543746 5.876947 0.000000 30 H 9.257245 8.347763 9.328934 7.730082 0.000000 31 H 8.077963 7.134619 8.164283 4.493173 4.763704 32 H 8.640029 8.515411 9.189604 4.279947 5.503792 33 H 8.546077 8.214966 8.958839 3.739730 6.417783 34 H 12.386134 11.101740 12.289109 8.744314 6.360745 35 H 12.459165 11.478298 12.549132 8.282610 6.710597 36 H 5.765356 6.398762 6.421943 2.291579 10.006596 37 H 4.522566 3.975460 4.768958 2.808448 5.595226 38 H 2.125026 3.838871 3.371111 3.951587 8.433937 39 H 3.828292 2.129941 3.370185 4.619079 6.494398 40 H 1.076175 3.366034 2.136854 5.861256 10.158865 41 H 3.367686 1.076550 2.139536 6.337616 8.633994 42 H 2.141651 2.142039 1.076246 6.850717 10.270551 43 H 4.286589 4.220285 4.761453 3.834225 5.209605 44 H 4.250342 5.271065 5.276459 2.904047 7.123791 45 H 12.408994 11.339950 12.456815 8.743248 5.447464 46 H 7.791947 6.696905 7.729223 6.920137 1.750613 47 H 7.785790 7.202286 8.033584 6.350489 1.769967 48 H 6.571108 7.581602 7.481698 2.849846 10.271184 49 H 5.627395 6.868001 6.528695 3.485467 11.059818 31 32 33 34 35 31 H 0.000000 32 H 3.038685 0.000000 33 H 2.469471 1.745756 0.000000 34 H 4.436977 6.036292 5.575078 0.000000 35 H 4.396007 5.106081 4.724256 1.759500 0.000000 36 H 6.414455 6.175706 5.336699 10.369283 9.836526 37 H 3.600904 4.549072 4.440511 7.958887 7.968837 38 H 7.203757 7.088567 7.230188 11.626255 11.436218 39 H 5.108405 6.795366 6.495605 9.004204 9.413494 40 H 9.023971 9.368838 9.317246 13.375198 13.381306 41 H 7.469549 9.161170 8.768800 11.180759 11.709493 42 H 9.159012 10.256426 9.982920 13.211879 13.527707 43 H 4.733416 5.031236 5.473043 8.929260 8.895244 44 H 5.817788 5.035699 5.474859 10.156462 9.739184 45 H 4.501744 5.358197 5.412974 1.765438 1.753586 46 H 4.443974 5.733610 6.358368 6.878048 7.380431 47 H 4.371658 4.640665 5.672560 7.136389 7.216464 48 H 6.989358 5.934819 5.433405 10.876924 10.096449 49 H 7.921427 7.316975 6.766069 11.999181 11.403057 36 37 38 39 40 36 H 0.000000 37 H 4.840041 0.000000 38 H 4.795895 3.745165 0.000000 39 H 6.063439 2.364314 4.259477 0.000000 40 H 6.112041 5.463826 2.433063 4.904383 0.000000 41 H 7.151484 4.641164 4.915359 2.446129 4.262346 42 H 7.186652 5.823270 4.257660 4.261202 2.468315 43 H 5.854670 1.733193 3.238239 3.046686 5.116498 44 H 4.479995 3.036652 2.266112 4.723359 4.697656 45 H 10.565710 7.902617 11.430468 9.220385 13.361009 46 H 9.135660 4.415623 7.247024 4.888321 8.738200 47 H 8.635674 4.278151 6.781087 5.480289 8.629875 48 H 1.759507 5.577715 5.126373 7.195068 6.771008 49 H 1.770895 5.860729 4.571775 6.970757 5.658415 41 42 43 44 45 41 H 0.000000 42 H 2.472281 0.000000 43 H 5.014198 5.814028 0.000000 44 H 6.276835 6.283022 2.456694 0.000000 45 H 11.538776 13.436821 8.579806 9.749241 0.000000 46 H 6.926335 8.633892 4.064465 6.308330 6.354658 47 H 7.668014 9.021363 3.611650 5.410077 6.290990 48 H 8.449842 8.287271 6.242325 4.338656 10.830766 49 H 7.728233 7.182248 6.477909 4.622005 12.068464 46 47 48 49 46 H 0.000000 47 H 1.769492 0.000000 48 H 9.620444 8.806635 0.000000 49 H 10.168092 9.535871 1.758523 0.000000 Stoichiometry C16H23N3O6P(1-) Framework group C1[X(C16H23N3O6P)] Deg. of freedom 141 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499108 2.648596 2.068556 2 6 0 -2.931443 1.960103 0.792689 3 8 0 -3.527009 2.573062 -0.072632 4 7 0 -2.652947 0.656615 0.723727 5 6 0 -2.857359 -0.121264 -0.484295 6 6 0 -4.343077 -0.436850 -0.700841 7 8 0 -4.862389 -1.418617 -0.246183 8 6 0 -2.062072 -1.424455 -0.385282 9 8 0 -0.690325 -1.143285 -0.287515 10 1 0 -2.020880 0.262654 1.407702 11 7 0 -4.992309 0.440257 -1.522462 12 6 0 -6.432464 0.342529 -1.659800 13 1 0 -4.607141 1.365277 -1.490638 14 6 0 3.302003 -3.258327 -1.755386 15 6 0 3.233467 -2.331964 -0.556596 16 8 0 4.065294 -2.386807 0.313055 17 7 0 2.187270 -1.482398 -0.558638 18 6 0 1.734405 -0.754627 0.620445 19 15 0 0.094203 -1.417209 1.148849 20 8 0 -0.516692 -0.494274 2.149039 21 8 0 0.175089 -2.867493 1.382322 22 6 0 1.692471 0.762329 0.389753 23 6 0 2.981232 1.439207 -0.045468 24 6 0 4.244626 0.985254 0.320552 25 6 0 2.904749 2.603619 -0.806412 26 6 0 5.385242 1.676182 -0.059204 27 6 0 4.041818 3.298641 -1.183460 28 6 0 5.292826 2.836534 -0.809395 29 1 0 1.491802 -1.623250 -1.257769 30 1 0 -3.384573 2.957962 2.613617 31 1 0 -2.495866 0.445838 -1.335093 32 1 0 -2.412326 -2.009709 0.452898 33 1 0 -2.227945 -2.008506 -1.283093 34 1 0 -6.755727 1.036692 -2.426534 35 1 0 -6.704420 -0.659300 -1.960893 36 1 0 2.867575 -2.818907 -2.646648 37 1 0 0.927026 0.973473 -0.349231 38 1 0 4.349254 0.075344 0.878766 39 1 0 1.938514 2.971699 -1.106834 40 1 0 6.350308 1.298141 0.230422 41 1 0 3.949390 4.195861 -1.771179 42 1 0 6.181196 3.368531 -1.102793 43 1 0 1.350445 1.217362 1.313656 44 1 0 2.423527 -0.990073 1.418883 45 1 0 -6.955808 0.569865 -0.735732 46 1 0 -1.946696 3.542879 1.804279 47 1 0 -1.887702 2.017268 2.698781 48 1 0 2.753514 -4.165142 -1.519482 49 1 0 4.333733 -3.520874 -1.944016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2823900 0.1041697 0.0876200 Standard basis: 6-31G(d) (6D, 7F) There are 440 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 440 basis functions, 844 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2645.7201811955 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 440 RedAO= T NBF= 440 NBsUse= 440 1.00D-06 NBFU= 440 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1572.73832769 A.U. after 13 cycles Convg = 0.6406D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347358 0.001054666 -0.001465755 2 6 -0.000105041 -0.003281004 0.001469570 3 8 0.000438294 0.002030568 -0.000550177 4 7 0.000534981 -0.000485386 0.000627669 5 6 -0.001481518 -0.000502741 -0.000393103 6 6 0.007667525 0.002486254 -0.002542425 7 8 -0.000190078 -0.001294917 0.001703573 8 6 0.000216909 0.000508175 -0.000813202 9 8 0.000641785 0.000433509 -0.000655966 10 1 0.000538193 0.000906670 -0.000561049 11 7 -0.006497397 -0.002756928 0.001319915 12 6 -0.000768306 0.002321666 -0.001658898 13 1 0.001073477 0.000238443 0.002437247 14 6 0.000568571 -0.000158354 0.000267166 15 6 -0.000161423 -0.000189957 0.001250310 16 8 -0.000401667 -0.000040461 -0.000920429 17 7 0.000322986 -0.000649679 -0.000402424 18 6 0.000068505 0.000378802 -0.000699349 19 15 0.000132082 -0.002611031 0.001918097 20 8 -0.000908482 0.001444918 -0.000300096 21 8 -0.000162531 0.000791677 -0.000810998 22 6 0.000370652 0.000123986 0.000647496 23 6 0.000301100 0.000053224 -0.000123654 24 6 0.000017545 -0.000163509 0.000050936 25 6 -0.000064242 0.000170286 -0.000142062 26 6 0.000148577 -0.000029800 -0.000184719 27 6 -0.000126149 -0.000094995 0.000304492 28 6 -0.000138994 -0.000011558 0.000204368 29 1 -0.000657020 -0.000255868 0.000201422 30 1 0.000294037 0.000074419 0.000248500 31 1 -0.000241441 0.000042349 0.000136934 32 1 0.000043965 -0.000045984 0.000008669 33 1 -0.000207103 -0.000300621 -0.000028776 34 1 -0.000320739 -0.000028595 -0.000054414 35 1 -0.000313245 0.000551857 -0.000413907 36 1 -0.000018611 0.000120621 0.000008411 37 1 0.000098635 -0.000238697 -0.000544459 38 1 -0.000173305 0.000211498 0.000194420 39 1 0.000131283 -0.000118078 0.000062438 40 1 -0.000139512 0.000113096 -0.000021047 41 1 0.000123790 -0.000039776 -0.000117589 42 1 0.000014499 0.000084986 -0.000164380 43 1 0.000012701 -0.000075912 0.000267946 44 1 0.000158437 -0.000092432 0.000796440 45 1 -0.000294902 -0.000349419 -0.000167015 46 1 -0.000105951 -0.000253800 0.000016459 47 1 0.000115629 0.000238663 0.000068061 48 1 -0.000017249 -0.000279864 -0.000124955 49 1 -0.000191895 -0.000030965 -0.000349689 ------------------------------------------------------------------- Cartesian Forces: Max 0.007667525 RMS 0.001152276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006485142 RMS 0.000766200 Search for a local minimum. Step number 14 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 9.67D-01 RLast= 4.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00131 0.00244 0.00323 0.00354 0.00452 Eigenvalues --- 0.00569 0.00771 0.01004 0.01066 0.01222 Eigenvalues --- 0.01309 0.01427 0.01718 0.01752 0.01913 Eigenvalues --- 0.01961 0.01982 0.01999 0.02019 0.02051 Eigenvalues --- 0.02145 0.02155 0.02420 0.02529 0.02609 Eigenvalues --- 0.02879 0.03526 0.03632 0.04131 0.04214 Eigenvalues --- 0.04880 0.05150 0.05249 0.05287 0.05303 Eigenvalues --- 0.05461 0.05970 0.06483 0.06858 0.06991 Eigenvalues --- 0.07195 0.07334 0.07436 0.07480 0.07730 Eigenvalues --- 0.07741 0.09273 0.10048 0.11396 0.12321 Eigenvalues --- 0.13778 0.14149 0.14963 0.15103 0.15534 Eigenvalues --- 0.15611 0.15938 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16018 0.16060 0.16304 0.16513 0.16851 Eigenvalues --- 0.17639 0.18537 0.19245 0.19815 0.20184 Eigenvalues --- 0.21994 0.22001 0.22186 0.22386 0.22609 Eigenvalues --- 0.22784 0.23519 0.24679 0.24837 0.24967 Eigenvalues --- 0.25020 0.25111 0.25539 0.25655 0.25693 Eigenvalues --- 0.26569 0.26872 0.28978 0.29405 0.29651 Eigenvalues --- 0.29747 0.30297 0.30694 0.32673 0.32706 Eigenvalues --- 0.33669 0.33784 0.34801 0.34843 0.34873 Eigenvalues --- 0.34893 0.35274 0.35464 0.39254 0.39553 Eigenvalues --- 0.41382 0.41963 0.42936 0.44753 0.45846 Eigenvalues --- 0.46439 0.46997 0.49684 0.50043 0.50047 Eigenvalues --- 0.50055 0.50059 0.50062 0.50066 0.50074 Eigenvalues --- 0.50084 0.50499 0.50608 0.52333 0.53346 Eigenvalues --- 0.56107 0.56841 0.58952 0.58994 0.63183 Eigenvalues --- 0.74804 0.87515 0.89180 0.89524 0.94238 Eigenvalues --- 1.351791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24714431D-03. Quartic linear search produced a step of 0.19710. Iteration 1 RMS(Cart)= 0.11349488 RMS(Int)= 0.00972907 Iteration 2 RMS(Cart)= 0.03221479 RMS(Int)= 0.00053807 Iteration 3 RMS(Cart)= 0.00111434 RMS(Int)= 0.00018284 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00018284 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85891 0.00025 0.00009 0.00081 0.00090 2.85981 R2 2.05002 -0.00007 0.00015 0.00057 0.00072 2.05074 R3 2.04819 -0.00007 0.00054 0.00022 0.00075 2.04895 R4 2.04368 0.00003 0.00003 -0.00046 -0.00043 2.04325 R5 2.29833 -0.00010 -0.00006 0.00110 0.00104 2.29937 R6 2.52220 0.00030 -0.00020 -0.00014 -0.00035 2.52185 R7 2.74251 -0.00104 0.00121 0.00441 0.00562 2.74813 R8 1.91090 -0.00019 0.00065 0.00237 0.00302 1.91392 R9 2.89926 -0.00017 0.00030 0.00166 0.00197 2.90123 R10 2.89109 -0.00087 0.00090 -0.00117 -0.00027 2.89082 R11 2.04941 -0.00024 0.00011 -0.00052 -0.00041 2.04899 R12 2.26788 0.00185 -0.00058 0.00043 -0.00015 2.26773 R13 2.58131 -0.00649 0.00105 -0.00447 -0.00342 2.57789 R14 2.65256 -0.00113 0.00127 0.00302 0.00429 2.65685 R15 2.04208 -0.00001 -0.00015 -0.00083 -0.00098 2.04110 R16 2.04815 -0.00030 -0.00014 -0.00135 -0.00150 2.04665 R17 3.13584 0.00049 -0.00159 -0.00434 -0.00592 3.12992 R18 2.74008 -0.00377 0.00073 -0.00485 -0.00413 2.73595 R19 1.89447 -0.00247 0.00136 0.00177 0.00313 1.89760 R20 2.04775 -0.00025 0.00014 -0.00036 -0.00022 2.04753 R21 2.04255 -0.00027 0.00024 0.00023 0.00047 2.04301 R22 2.05231 0.00044 -0.00003 0.00024 0.00021 2.05252 R23 2.86588 -0.00012 0.00022 0.00019 0.00041 2.86628 R24 2.04943 -0.00004 0.00016 0.00031 0.00047 2.04990 R25 2.05173 -0.00008 0.00011 -0.00047 -0.00036 2.05137 R26 2.04316 0.00010 0.00015 0.00015 0.00030 2.04346 R27 2.27650 0.00060 -0.00066 -0.00100 -0.00166 2.27484 R28 2.54678 -0.00040 0.00081 0.00239 0.00320 2.54999 R29 2.75471 -0.00151 -0.00319 -0.00785 -0.01104 2.74366 R30 1.88244 -0.00044 0.00070 0.00134 0.00204 1.88448 R31 3.48883 -0.00116 0.00092 -0.00080 0.00012 3.48895 R32 2.90067 -0.00019 0.00115 0.00188 0.00303 2.90370 R33 2.04215 -0.00024 0.00030 0.00015 0.00045 2.04260 R34 2.81904 -0.00085 0.00158 0.00329 0.00487 2.82391 R35 2.78013 -0.00031 0.00026 0.00022 0.00048 2.78061 R36 2.87119 0.00006 0.00004 0.00049 0.00053 2.87172 R37 2.04979 0.00010 0.00020 0.00024 0.00044 2.05023 R38 2.05071 0.00000 -0.00004 0.00006 0.00003 2.05073 R39 2.62951 0.00020 -0.00024 -0.00047 -0.00071 2.62880 R40 2.63259 -0.00006 0.00023 0.00088 0.00111 2.63369 R41 2.62025 0.00015 -0.00015 0.00041 0.00026 2.62051 R42 2.02693 0.00030 0.00010 0.00012 0.00022 2.02716 R43 2.61722 -0.00015 -0.00014 -0.00090 -0.00105 2.61617 R44 2.03472 0.00018 0.00009 0.00011 0.00020 2.03492 R45 2.61694 -0.00008 -0.00012 -0.00077 -0.00089 2.61606 R46 2.03368 0.00018 0.00008 0.00009 0.00017 2.03385 R47 2.61745 0.00012 0.00003 0.00060 0.00063 2.61808 R48 2.03438 0.00018 0.00007 0.00002 0.00009 2.03448 R49 2.03381 0.00018 0.00006 0.00001 0.00007 2.03388 A1 1.89680 -0.00058 -0.00070 -0.00378 -0.00448 1.89231 A2 1.89179 0.00043 0.00001 0.00103 0.00104 1.89283 A3 1.96855 -0.00028 0.00174 0.00254 0.00428 1.97283 A4 1.87887 0.00004 -0.00017 -0.00042 -0.00059 1.87828 A5 1.91254 0.00035 -0.00012 0.00055 0.00043 1.91297 A6 1.91305 0.00004 -0.00083 -0.00007 -0.00091 1.91215 A7 2.10668 0.00074 -0.00089 -0.00131 -0.00246 2.10422 A8 2.01351 0.00056 -0.00138 -0.00260 -0.00424 2.00928 A9 2.16231 -0.00126 0.00221 0.00542 0.00737 2.16968 A10 2.13777 -0.00173 0.00415 0.00795 0.01180 2.14958 A11 2.06686 0.00096 -0.00344 -0.01519 -0.01891 2.04795 A12 2.02889 0.00042 -0.00066 -0.00702 -0.00802 2.02087 A13 1.94350 0.00018 -0.00077 -0.00248 -0.00326 1.94024 A14 1.90655 0.00068 -0.00099 -0.00189 -0.00286 1.90369 A15 1.90264 -0.00093 0.00059 -0.00759 -0.00702 1.89562 A16 1.91486 -0.00053 0.00217 0.01006 0.01223 1.92708 A17 1.89613 0.00039 -0.00189 -0.00306 -0.00503 1.89109 A18 1.89962 0.00021 0.00092 0.00502 0.00593 1.90555 A19 2.13393 0.00066 0.00162 0.00768 0.00871 2.14264 A20 1.99663 0.00083 -0.00197 -0.00200 -0.00456 1.99207 A21 2.15016 -0.00138 0.00026 -0.00141 -0.00175 2.14842 A22 1.91972 -0.00034 -0.00062 -0.00488 -0.00551 1.91421 A23 1.92095 0.00024 0.00017 0.00022 0.00038 1.92133 A24 1.90271 -0.00020 0.00103 0.00399 0.00503 1.90774 A25 1.95111 -0.00034 0.00056 -0.00092 -0.00037 1.95074 A26 1.89146 0.00071 -0.00048 0.00401 0.00354 1.89500 A27 1.87661 -0.00006 -0.00064 -0.00210 -0.00275 1.87386 A28 2.08202 -0.00137 0.00080 0.00093 0.00173 2.08375 A29 2.07803 -0.00052 0.00415 0.00337 0.00623 2.08426 A30 1.97227 0.00098 0.00575 0.01094 0.01519 1.98746 A31 2.03398 -0.00041 0.00746 0.01276 0.01886 2.05283 A32 1.89667 0.00006 -0.00015 -0.00115 -0.00130 1.89537 A33 1.91639 -0.00096 0.00001 -0.00409 -0.00408 1.91231 A34 1.96483 -0.00003 0.00128 0.00404 0.00532 1.97015 A35 1.89820 0.00044 -0.00002 0.00187 0.00185 1.90005 A36 1.90096 0.00002 -0.00056 -0.00092 -0.00147 1.89948 A37 1.88577 0.00050 -0.00059 0.00026 -0.00033 1.88544 A38 1.96494 0.00026 -0.00137 -0.00237 -0.00374 1.96120 A39 1.89188 -0.00026 0.00150 0.00054 0.00204 1.89392 A40 1.90642 -0.00051 0.00127 0.00198 0.00326 1.90968 A41 1.89084 0.00005 -0.00004 0.00068 0.00065 1.89149 A42 1.91480 0.00008 -0.00013 -0.00002 -0.00014 1.91466 A43 1.89353 0.00039 -0.00125 -0.00080 -0.00205 1.89148 A44 2.10787 0.00060 -0.00025 0.00107 0.00053 2.10840 A45 2.00308 -0.00011 0.00004 -0.00028 -0.00053 2.00255 A46 2.17222 -0.00049 0.00027 -0.00051 -0.00054 2.17168 A47 2.15875 -0.00061 0.00091 -0.00333 -0.00260 2.15615 A48 2.04193 0.00058 -0.00260 -0.00878 -0.01154 2.03039 A49 2.00576 -0.00011 0.00194 -0.00103 0.00069 2.00646 A50 1.90533 -0.00081 0.00194 -0.00295 -0.00101 1.90431 A51 1.96093 0.00038 -0.00050 0.00133 0.00083 1.96176 A52 1.86579 0.00003 0.00022 0.00073 0.00094 1.86673 A53 1.95349 0.00030 -0.00055 -0.00017 -0.00072 1.95277 A54 1.85134 -0.00008 -0.00013 -0.00164 -0.00177 1.84956 A55 1.92173 0.00014 -0.00090 0.00255 0.00165 1.92339 A56 1.68408 -0.00288 0.00301 -0.00132 0.00168 1.68575 A57 1.85940 0.00211 -0.00093 0.00583 0.00488 1.86428 A58 1.90296 0.00109 -0.00022 0.00421 0.00398 1.90693 A59 1.91099 -0.00089 0.00148 -0.00026 0.00121 1.91220 A60 1.92876 -0.00050 0.00064 -0.00275 -0.00212 1.92664 A61 2.12470 0.00047 -0.00271 -0.00446 -0.00719 2.11751 A62 2.04896 -0.00040 -0.00005 0.00095 0.00089 2.04985 A63 1.89024 0.00068 -0.00279 -0.00327 -0.00605 1.88419 A64 1.87030 -0.00020 0.00274 0.00511 0.00786 1.87816 A65 1.89304 -0.00023 0.00089 0.00080 0.00168 1.89472 A66 1.90119 0.00033 -0.00095 -0.00305 -0.00402 1.89716 A67 1.85042 -0.00017 0.00019 -0.00069 -0.00047 1.84994 A68 2.15251 -0.00012 0.00000 0.00085 0.00085 2.15336 A69 2.07403 0.00004 0.00018 -0.00068 -0.00050 2.07353 A70 2.05580 0.00007 -0.00018 -0.00024 -0.00042 2.05538 A71 2.10864 -0.00008 0.00022 0.00022 0.00044 2.10908 A72 2.09696 0.00015 -0.00015 0.00056 0.00040 2.09736 A73 2.07717 -0.00007 -0.00007 -0.00083 -0.00091 2.07626 A74 2.12126 -0.00005 0.00004 -0.00002 0.00002 2.12128 A75 2.07991 0.00000 0.00003 -0.00007 -0.00004 2.07987 A76 2.08202 0.00006 -0.00007 0.00009 0.00002 2.08204 A77 2.10714 -0.00004 -0.00006 -0.00009 -0.00015 2.10699 A78 2.08166 0.00001 -0.00003 -0.00024 -0.00028 2.08138 A79 2.09437 0.00003 0.00009 0.00034 0.00043 2.09479 A80 2.09506 0.00008 -0.00003 0.00012 0.00009 2.09515 A81 2.09021 -0.00005 -0.00002 -0.00016 -0.00017 2.09004 A82 2.09790 -0.00003 0.00004 0.00004 0.00008 2.09799 A83 2.07844 0.00002 0.00001 0.00003 0.00004 2.07848 A84 2.10224 0.00001 -0.00007 -0.00003 -0.00010 2.10214 A85 2.10248 -0.00003 0.00006 0.00001 0.00007 2.10255 D1 1.12737 0.00081 0.00187 0.05087 0.05269 1.18006 D2 -1.97619 -0.00049 0.00373 0.00837 0.01215 -1.96403 D3 -0.90987 0.00083 0.00245 0.05286 0.05526 -0.85461 D4 2.26976 -0.00047 0.00431 0.01036 0.01472 2.28448 D5 -3.03142 0.00066 0.00237 0.05058 0.05289 -2.97853 D6 0.14821 -0.00064 0.00423 0.00808 0.01235 0.16057 D7 -3.01475 0.00117 -0.00114 0.04419 0.04303 -2.97172 D8 -0.21920 0.00009 -0.00112 -0.00541 -0.00636 -0.22557 D9 0.16625 -0.00023 0.00085 0.00034 0.00102 0.16726 D10 2.96179 -0.00131 0.00087 -0.04926 -0.04837 2.91342 D11 -1.32724 -0.00066 -0.00780 -0.09172 -0.09955 -1.42680 D12 2.83825 -0.00057 -0.00936 -0.10147 -0.11085 2.72741 D13 0.76451 -0.00067 -0.01024 -0.10198 -0.11225 0.65226 D14 2.15340 0.00029 -0.00727 -0.04152 -0.04877 2.10463 D15 0.03571 0.00038 -0.00883 -0.05127 -0.06007 -0.02436 D16 -2.03803 0.00028 -0.00972 -0.05178 -0.06147 -2.09950 D17 -1.55771 -0.00057 -0.02463 -0.19622 -0.22075 -1.77846 D18 1.65701 -0.00220 -0.02305 -0.25951 -0.28263 1.37437 D19 0.55513 0.00005 -0.02491 -0.19344 -0.21826 0.33687 D20 -2.51334 -0.00159 -0.02334 -0.25674 -0.28014 -2.79348 D21 2.62988 0.00022 -0.02365 -0.18332 -0.20691 2.42297 D22 -0.43860 -0.00141 -0.02207 -0.24661 -0.26879 -0.70739 D23 -1.08327 0.00101 -0.00301 0.02208 0.01907 -1.06420 D24 1.07396 0.00052 -0.00262 0.01774 0.01513 1.08909 D25 3.12827 0.00047 -0.00269 0.01769 0.01500 -3.13991 D26 3.06494 0.00069 -0.00282 0.01993 0.01713 3.08207 D27 -1.06101 0.00020 -0.00242 0.01559 0.01319 -1.04782 D28 0.99330 0.00014 -0.00250 0.01554 0.01306 1.00636 D29 0.99235 0.00040 -0.00233 0.01475 0.01239 1.00474 D30 -3.13360 -0.00009 -0.00194 0.01042 0.00845 -3.12515 D31 -1.07929 -0.00015 -0.00201 0.01036 0.00832 -1.07097 D32 -3.00295 0.00107 -0.00484 0.03429 0.02924 -2.97371 D33 -0.51933 0.00101 0.02020 0.07820 0.09837 -0.42096 D34 0.21253 -0.00068 -0.00330 -0.03010 -0.03337 0.17916 D35 2.69615 -0.00074 0.02174 0.01381 0.03576 2.73191 D36 1.91313 0.00044 0.00254 0.00711 0.00965 1.92278 D37 -0.22641 0.00060 0.00238 0.01092 0.01330 -0.21311 D38 -2.29151 0.00043 0.00314 0.01152 0.01466 -2.27686 D39 -3.07896 0.00043 0.00083 -0.00353 -0.00270 -3.08166 D40 -1.11394 -0.00107 0.00329 -0.00285 0.00044 -1.11351 D41 1.20849 0.00191 -0.00109 -0.00113 -0.00222 1.20627 D42 -3.03291 0.00020 0.01229 0.01528 0.02776 -3.00514 D43 -0.95866 0.00021 0.01218 0.01447 0.02686 -0.93181 D44 1.14301 0.00016 0.01228 0.01463 0.02710 1.17012 D45 0.78918 -0.00024 -0.01282 -0.02932 -0.04234 0.74685 D46 2.86343 -0.00023 -0.01292 -0.03013 -0.04325 2.82019 D47 -1.31808 -0.00028 -0.01283 -0.02997 -0.04300 -1.36108 D48 -2.63020 0.00023 -0.00145 0.03646 0.03501 -2.59518 D49 0.51777 -0.00007 0.00502 -0.01089 -0.00587 0.51189 D50 1.56158 0.00018 -0.00156 0.03671 0.03517 1.59675 D51 -1.57364 -0.00011 0.00491 -0.01063 -0.00572 -1.57936 D52 -0.49852 0.00014 -0.00163 0.03625 0.03462 -0.46390 D53 2.64944 -0.00015 0.00484 -0.01110 -0.00627 2.64318 D54 2.86104 -0.00023 0.00035 0.01282 0.01323 2.87427 D55 0.15200 0.00016 -0.00073 0.04833 0.04752 0.19952 D56 -0.27392 -0.00054 0.00708 -0.03652 -0.02935 -0.30327 D57 -2.98295 -0.00015 0.00600 -0.00101 0.00493 -2.97802 D58 -1.93626 0.00007 0.00189 -0.00408 -0.00217 -1.93843 D59 2.16915 0.00001 0.00152 -0.00262 -0.00108 2.16807 D60 0.05916 -0.00041 0.00279 -0.00706 -0.00425 0.05491 D61 0.78082 -0.00015 0.00193 -0.04065 -0.03875 0.74207 D62 -1.39696 -0.00022 0.00156 -0.03919 -0.03766 -1.43461 D63 2.77624 -0.00063 0.00283 -0.04363 -0.04083 2.73541 D64 -0.99889 0.00014 -0.00347 -0.00229 -0.00575 -1.00464 D65 -2.92101 -0.00073 -0.00405 -0.00803 -0.01208 -2.93309 D66 0.97575 -0.00012 -0.00218 0.00098 -0.00120 0.97455 D67 1.18323 0.00025 -0.00308 -0.00286 -0.00594 1.17729 D68 -0.73889 -0.00062 -0.00366 -0.00860 -0.01227 -0.75115 D69 -3.12531 -0.00001 -0.00180 0.00041 -0.00139 -3.12670 D70 -3.00366 0.00053 -0.00457 -0.00088 -0.00545 -3.00910 D71 1.35742 -0.00034 -0.00515 -0.00662 -0.01178 1.34564 D72 -1.02901 0.00027 -0.00329 0.00239 -0.00090 -1.02991 D73 -0.99400 -0.00033 0.00219 -0.01120 -0.00901 -1.00302 D74 1.15574 -0.00036 0.00100 -0.01216 -0.01115 1.14458 D75 -3.13816 -0.00032 0.00126 -0.01199 -0.01075 3.13428 D76 3.13816 0.00022 0.00043 -0.00819 -0.00776 3.13040 D77 -0.99528 0.00019 -0.00076 -0.00915 -0.00990 -1.00518 D78 0.99400 0.00023 -0.00050 -0.00898 -0.00949 0.98451 D79 1.08350 0.00005 0.00153 -0.00770 -0.00617 1.07733 D80 -3.04994 0.00002 0.00033 -0.00865 -0.00831 -3.05825 D81 -1.06066 0.00005 0.00060 -0.00849 -0.00790 -1.06856 D82 -0.53123 0.00023 -0.00356 0.00199 -0.00156 -0.53279 D83 2.65558 0.00025 -0.00356 0.00402 0.00047 2.65605 D84 -2.67955 -0.00021 -0.00051 0.00502 0.00452 -2.67503 D85 0.50726 -0.00018 -0.00050 0.00706 0.00655 0.51382 D86 1.59707 -0.00006 -0.00070 0.00702 0.00631 1.60338 D87 -1.49930 -0.00004 -0.00070 0.00905 0.00834 -1.49096 D88 -3.09324 0.00006 -0.00072 0.00109 0.00037 -3.09287 D89 0.07994 0.00007 -0.00023 0.00296 0.00273 0.08268 D90 0.00357 0.00004 -0.00072 -0.00093 -0.00164 0.00193 D91 -3.10643 0.00005 -0.00022 0.00094 0.00072 -3.10571 D92 3.09133 -0.00005 0.00058 -0.00094 -0.00036 3.09097 D93 -0.04886 -0.00005 0.00058 -0.00121 -0.00063 -0.04949 D94 -0.00756 -0.00003 0.00058 0.00095 0.00152 -0.00603 D95 3.13544 -0.00002 0.00057 0.00068 0.00125 3.13669 D96 0.00269 -0.00002 0.00039 0.00048 0.00087 0.00355 D97 -3.13252 -0.00002 0.00063 0.00091 0.00154 -3.13098 D98 3.11304 -0.00002 -0.00010 -0.00135 -0.00144 3.11159 D99 -0.02217 -0.00003 0.00014 -0.00091 -0.00077 -0.02294 D100 0.00527 0.00000 -0.00010 -0.00050 -0.00060 0.00467 D101 -3.14088 0.00001 -0.00007 -0.00025 -0.00032 -3.14120 D102 -3.13772 -0.00001 -0.00010 -0.00023 -0.00033 -3.13806 D103 -0.00069 0.00000 -0.00007 0.00002 -0.00005 -0.00074 D104 -0.00508 -0.00001 0.00011 -0.00001 0.00010 -0.00499 D105 -3.14018 0.00000 0.00012 0.00026 0.00038 -3.13980 D106 3.13008 0.00000 -0.00014 -0.00045 -0.00058 3.12949 D107 -0.00502 0.00000 -0.00012 -0.00018 -0.00030 -0.00532 D108 0.00116 0.00002 -0.00025 0.00002 -0.00023 0.00093 D109 3.13625 0.00001 -0.00027 -0.00024 -0.00051 3.13574 D110 -3.13586 0.00001 -0.00028 -0.00023 -0.00051 -3.13637 D111 -0.00077 0.00000 -0.00030 -0.00050 -0.00079 -0.00156 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.711203 0.001800 NO RMS Displacement 0.138249 0.001200 NO Predicted change in Energy=-1.552093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586444 -3.639720 -1.558168 2 6 0 0.626073 -3.188445 -0.773078 3 8 0 1.747593 -3.476191 -1.147155 4 7 0 0.358458 -2.472350 0.320768 5 6 0 1.381293 -1.779303 1.087791 6 6 0 2.096972 -2.737577 2.050368 7 8 0 1.854090 -2.779735 3.224808 8 6 0 0.732782 -0.630630 1.862474 9 8 0 0.149405 0.277825 0.961884 10 1 0 -0.585716 -2.121847 0.427775 11 7 0 3.039873 -3.524105 1.456023 12 6 0 3.635189 -4.610305 2.205623 13 1 0 2.891779 -3.663417 0.472656 14 6 0 -0.514436 4.992317 0.855327 15 6 0 -1.395870 3.996581 0.125820 16 8 0 -2.507284 4.298238 -0.224727 17 7 0 -0.816455 2.802705 -0.118734 18 6 0 -1.557641 1.615376 -0.504559 19 15 0 -1.500759 0.391867 0.876930 20 8 0 -2.001247 -0.930992 0.394607 21 8 0 -2.010040 0.996135 2.118147 22 6 0 -1.052165 1.012738 -1.824550 23 6 0 -1.058739 1.909077 -3.051690 24 6 0 -1.982700 2.930186 -3.248657 25 6 0 -0.130017 1.669895 -4.062946 26 6 0 -1.976017 3.679695 -4.415351 27 6 0 -0.123635 2.413128 -5.230926 28 6 0 -1.051226 3.425833 -5.413730 29 1 0 0.047514 2.626609 0.347099 30 1 0 -0.661264 -4.719721 -1.482857 31 1 0 2.115439 -1.375204 0.399751 32 1 0 0.009745 -1.018574 2.564856 33 1 0 1.491773 -0.110676 2.433925 34 1 0 4.448973 -5.026422 1.623739 35 1 0 4.029935 -4.232726 3.138587 36 1 0 0.538937 4.844619 0.642499 37 1 0 -0.040532 0.655383 -1.663359 38 1 0 -2.693727 3.169187 -2.481808 39 1 0 0.598531 0.887791 -3.932163 40 1 0 -2.696259 4.470169 -4.536809 41 1 0 0.606774 2.203491 -5.993566 42 1 0 -1.049027 4.011418 -6.316763 43 1 0 -1.650619 0.131986 -2.033818 44 1 0 -2.593797 1.907859 -0.600361 45 1 0 2.928071 -5.401989 2.435698 46 1 0 -0.430142 -3.393632 -2.602495 47 1 0 -1.506045 -3.187425 -1.213425 48 1 0 -0.668079 4.871111 1.923078 49 1 0 -0.804321 5.997365 0.581167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513345 0.000000 3 O 2.375585 1.216774 0.000000 4 N 2.405409 1.334507 2.256588 0.000000 5 C 3.786059 2.453339 2.829945 1.454246 0.000000 6 C 4.586514 3.215380 3.300268 2.466636 1.535265 7 O 5.438073 4.202161 4.428369 3.280983 2.406499 8 C 4.742971 3.674226 4.264378 2.430825 1.529755 9 O 4.715856 3.905424 4.592917 2.831642 2.401078 10 H 2.499582 2.011992 3.123937 1.012802 2.102875 11 N 4.716872 3.302724 2.906684 3.095961 2.435326 12 C 5.738496 4.466444 4.011278 4.342867 3.787369 13 H 4.027759 2.628854 1.991984 2.803467 2.491956 14 C 8.963382 8.418868 8.991237 7.534518 7.035813 15 C 7.861557 7.518036 8.206347 6.705426 6.480652 16 O 8.275196 8.134435 8.910477 7.372307 7.333501 17 N 6.605280 6.197010 6.859776 5.422157 5.223083 18 C 5.446958 5.283692 6.104224 4.589347