Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2017 ****************************************** %chk=C:\Users\WFBFM\Desktop\ex3_endo_TS_fixmaybe.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51562 -1.17096 -0.23114 C 1.4278 -1.40194 0.54131 C 0.48963 -0.33517 0.88064 C 0.76272 0.99858 0.35234 C 1.93592 1.17367 -0.49827 C 2.77869 0.14906 -0.76676 H -1.24507 0.12954 2.08537 H 3.21965 -1.96625 -0.47653 H 1.21477 -2.39387 0.9387 C -0.67842 -0.62052 1.54614 C -0.12937 2.0219 0.52451 H 2.11006 2.17185 -0.90104 H 3.66178 0.27922 -1.38849 H -0.05793 2.94959 -0.03026 O -1.76745 1.13227 -0.44902 S -2.06544 -0.27964 -0.28933 O -1.81692 -1.38208 -1.15881 H -0.91007 -1.62702 1.87103 H -0.88675 2.04202 1.30051 Add virtual bond connecting atoms O15 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O15 and H19 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.103 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.1597 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.361 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5743 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5855 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0786 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0341 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3497 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7959 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3446 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4712 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2063 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6546 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.9971 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 100.1696 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3658 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3567 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 113.845 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8457 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2412 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4649 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4482 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0864 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.49 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7875 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2111 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1819 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1212 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9014 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9621 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1631 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0823 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6911 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2281 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3493 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.7024 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.9993 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.3539 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9531 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6613 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9115 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7029 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4963 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -59.3266 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.5417 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2519 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 113.4216 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.7101 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3403 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1006 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3009 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2582 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.9393 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.7211 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.0706 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -134.3288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460586 0.000000 4 C 2.849565 2.498109 1.460331 0.000000 5 C 2.429963 2.823598 2.503949 1.459656 0.000000 6 C 1.448636 2.437529 2.861503 2.457276 1.353580 7 H 4.604380 3.445836 2.162524 2.791033 4.228965 8 H 1.090113 2.136622 3.457646 3.938744 3.392271 9 H 2.134534 1.089600 2.183454 3.472307 3.913096 10 C 3.696427 2.460984 1.374282 2.474579 3.772735 11 C 4.214420 3.761346 2.462873 1.368446 2.455810 12 H 3.433316 3.913803 3.476396 2.182394 1.090372 13 H 2.180869 3.397223 3.948289 3.457243 2.138020 14 H 4.862354 4.633564 3.452420 2.150882 2.710789 15 O 4.867958 4.196731 3.002628 2.657405 3.703928 16 S 4.667327 3.761941 2.810749 3.169242 4.262238 17 O 4.435763 3.663185 3.252005 3.821730 4.588238 18 H 4.045052 2.698970 2.146836 3.463873 4.642964 19 H 4.923955 4.218339 2.778800 2.169920 3.457910 6 7 8 9 10 6 C 0.000000 7 H 4.932107 0.000000 8 H 2.180180 5.557818 0.000000 9 H 3.438157 3.705845 2.491035 0.000000 10 C 4.230053 1.083724 4.593154 2.664193 0.000000 11 C 3.692117 2.694827 5.303139 4.634361 2.885751 12 H 2.134666 4.934227 4.305259 5.003202 4.643453 13 H 1.087817 6.013929 2.463591 4.306868 5.315914 14 H 4.053621 3.719931 5.925127 5.577748 3.951676 15 O 4.662083 2.775155 5.871342 4.822146 2.870352 16 S 4.886439 2.545517 5.550837 4.091189 2.325722 17 O 4.859796 3.624459 5.116023 3.822880 3.031977 18 H 4.870248 1.801016 4.762422 2.443822 1.082704 19 H 4.614367 2.098087 6.007209 4.921833 2.681950 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590136 2.495498 0.000000 14 H 1.083278 2.462382 4.776186 0.000000 15 O 2.102974 4.039819 5.575558 2.529911 0.000000 16 S 3.115734 4.880455 5.858460 3.811187 1.451826 17 O 4.155528 5.302642 5.729641 4.809466 2.613079 18 H 3.967011 5.589003 5.929591 5.028556 3.705585 19 H 1.084533 3.720829 5.570222 1.811517 2.159662 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.795967 3.172105 0.000000 19 H 3.050743 4.317163 3.713199 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575881 0.8107712 0.6888706 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753830630097 -2.212799888167 -0.436785650651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698141148733 -2.649286749480 1.022921962340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925268308436 -0.633372099507 1.664175959095 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441333852410 1.887046302794 0.665824194461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658360582275 2.217916355540 -0.941601420612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250957336354 0.281672576091 -1.448972100304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352841422356 0.244797167320 3.940783833440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084246820794 -3.715668969732 -0.900507436126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295587734168 -4.523762755045 1.773893458370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.282024461492 -1.172614694927 2.921783031352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244473643403 3.820833446937 0.991182122212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987439556165 4.104206935719 -1.702713187071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919765058545 0.527646733289 -2.623869639177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109479004375 5.573917250055 -0.057190693160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.339992604018 2.139678564880 -0.848522959936 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.903116121887 -0.528450276223 -0.546756373228 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433472128412 -2.611746769745 -2.189827892345 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.719789145650 -3.074614558343 3.535728595760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675716308118 3.858856759531 2.457615270509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0638468480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.540824756780E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28020 -0.16932 0.37492 -0.15800 2 1PX -0.00949 -0.07615 0.03872 -0.01535 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07867 5 2 C 1S 0.03680 0.30300 -0.16228 0.14999 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15423 0.04000 7 1PY 0.01571 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09728 0.38048 -0.12673 -0.27200 -0.30993 10 1PX -0.03426 0.03686 -0.04713 0.15043 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08260 0.18564 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06057 13 4 C 1S 0.06820 0.38383 -0.10964 -0.27887 0.29211 14 1PX -0.02354 0.01062 -0.04871 0.16612 0.03749 15 1PY -0.01771 -0.05940 0.03623 -0.04584 0.19156 16 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 17 5 C 1S 0.02355 0.30725 -0.15143 0.14491 0.38238 18 1PX -0.01037 -0.03229 -0.00479 0.13181 -0.03107 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01349 20 1PZ 0.00674 0.04646 -0.01383 -0.05437 0.01746 21 6 C 1S 0.01505 0.27695 -0.16399 0.36626 0.17670 22 1PX -0.00851 -0.09261 0.04629 -0.03902 -0.04928 23 1PY -0.00031 -0.00294 0.00636 -0.04769 0.13498 24 1PZ 0.00494 0.06167 -0.03269 0.03946 -0.00471 25 7 H 1S 0.04547 0.07305 0.00804 -0.13947 -0.09543 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 27 9 H 1S 0.01327 0.09189 -0.05032 0.03753 -0.16769 28 10 C 1S 0.09890 0.18263 -0.02664 -0.30872 -0.30685 29 1PX -0.00115 0.08345 -0.03498 -0.07196 -0.09602 30 1PY 0.01571 0.03645 0.01518 -0.05434 0.02753 31 1PZ -0.04587 -0.04853 0.01270 0.04141 0.04128 32 11 C 1S 0.04408 0.20569 -0.00358 -0.33842 0.31402 33 1PX -0.00053 0.05323 -0.03962 -0.04410 0.08911 34 1PY -0.02948 -0.08543 0.00444 0.08565 -0.03170 35 1PZ -0.00117 -0.00995 0.00107 -0.01457 -0.04006 36 12 H 1S 0.00664 0.09598 -0.04539 0.03483 0.17744 37 13 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07085 38 14 H 1S 0.01079 0.06885 -0.00173 -0.11757 0.14627 39 15 O 1S 0.39511 0.16909 0.59368 0.15452 0.03064 40 1PX -0.02482 0.01493 -0.04285 -0.05874 0.02198 41 1PY -0.23577 -0.03168 -0.17858 -0.06511 0.01467 42 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00263 43 16 S 1S 0.62511 -0.05905 0.05841 0.03923 -0.00587 44 1PX 0.12197 0.02337 0.01394 -0.03447 -0.01738 45 1PY 0.01081 0.16719 0.42123 0.08143 -0.00054 46 1PZ -0.18346 0.09980 0.09836 -0.05426 -0.04742 47 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 48 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00460 49 1D-1 0.04961 -0.02976 -0.05370 -0.00610 0.00755 50 1D+2 -0.08189 0.00795 -0.02463 -0.01971 -0.00526 51 1D-2 0.00386 0.01389 0.03384 0.00481 0.00161 52 17 O 1S 0.47505 -0.28189 -0.47895 -0.02375 0.05900 53 1PX -0.02957 0.02665 0.03269 -0.00838 -0.00905 54 1PY 0.22480 -0.07528 -0.09055 0.00982 0.01409 55 1PZ 0.14907 -0.05982 -0.10118 -0.01354 -0.00149 56 18 H 1S 0.03503 0.05693 -0.01691 -0.10554 -0.14017 57 19 H 1S 0.02622 0.08192 0.01767 -0.15043 0.09584 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 1 1 C 1S 0.30187 0.27571 0.10343 -0.14677 0.19181 2 1PX -0.08466 0.16803 0.14117 -0.00149 0.04885 3 1PY -0.14294 0.05061 0.14545 0.10891 -0.12681 4 1PZ 0.09580 -0.12547 -0.13062 -0.02700 0.00519 5 2 C 1S 0.28027 -0.19860 -0.29884 0.04903 -0.12704 6 1PX 0.16264 0.12121 0.01988 -0.15541 0.18486 7 1PY -0.05310 -0.07510 0.18804 0.06582 -0.06199 8 1PZ -0.08801 -0.06445 -0.06072 0.09166 -0.09870 9 3 C 1S -0.13614 -0.18343 0.20363 0.16176 -0.13085 10 1PX 0.14827 -0.22227 0.01403 0.04673 -0.09430 11 1PY 0.01978 -0.00031 0.30596 -0.10005 0.13130 12 1PZ -0.08518 0.12749 -0.08084 0.02870 0.05405 13 4 C 1S 0.10889 -0.19990 0.21728 -0.14611 0.16043 14 1PX -0.13706 -0.17438 -0.10165 -0.08223 0.11981 15 1PY 0.14115 0.14450 -0.25721 -0.06325 0.03445 16 1PZ 0.04169 0.06550 0.14591 0.06734 -0.08914 17 5 C 1S -0.30084 -0.17142 -0.28634 -0.07347 0.10647 18 1PX -0.13937 0.14440 -0.05281 0.15111 -0.18571 19 1PY 0.06896 -0.04312 -0.17303 -0.07631 0.08887 20 1PZ 0.07016 -0.08814 0.08588 -0.08116 0.10132 21 6 C 1S -0.26367 0.30219 0.10915 0.16773 -0.18831 22 1PX 0.03377 0.11955 0.06544 0.05364 -0.07109 23 1PY -0.20567 -0.15400 -0.22695 0.06322 -0.09169 24 1PZ 0.03405 -0.03766 0.02125 -0.05288 0.07412 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15051 0.18171 0.05571 -0.11081 0.16352 27 9 H 1S 0.11609 -0.07446 -0.25268 0.02463 -0.06669 28 10 C 1S -0.33200 0.31788 -0.16510 -0.09023 0.23976 29 1PX -0.02958 -0.09552 0.07816 0.16672 -0.10614 30 1PY 0.00327 0.02338 0.14302 -0.01678 0.00500 31 1PZ 0.01045 0.05887 -0.08026 -0.02333 0.13813 32 11 C 1S 0.36728 0.27448 -0.14999 0.12083 -0.20909 33 1PX 0.01727 -0.09132 0.02566 -0.14437 0.10420 34 1PY -0.00272 0.05761 -0.17511 0.07434 -0.11819 35 1PZ -0.00293 0.05001 0.04926 0.02348 -0.07156 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04250 0.05752 37 13 H 1S -0.12727 0.19352 0.05823 0.12452 -0.15391 38 14 H 1S 0.16776 0.13581 -0.17389 0.08567 -0.13450 39 15 O 1S 0.05732 -0.05200 -0.03148 0.41800 0.29731 40 1PX 0.03521 0.04909 -0.00429 0.07432 0.01829 41 1PY 0.03716 0.03396 -0.03242 0.25307 0.15723 42 1PZ 0.00895 0.05785 -0.01115 -0.02186 -0.04156 43 16 S 1S -0.04024 0.03299 -0.00700 -0.41630 -0.31018 44 1PX -0.01674 0.03055 0.00519 0.01562 0.02091 45 1PY 0.00276 -0.03434 0.01493 -0.00276 -0.00061 46 1PZ -0.05382 0.07899 -0.02599 -0.08778 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 51 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 52 17 O 1S 0.06570 -0.01847 -0.00124 0.40027 0.31370 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03586 54 1PY 0.00565 -0.00715 0.00758 -0.14188 -0.15214 55 1PZ -0.01140 0.02218 -0.01049 -0.13648 -0.11190 56 18 H 1S -0.14841 0.15592 -0.17932 -0.06039 0.15028 57 19 H 1S 0.15464 0.19283 -0.06936 0.12481 -0.16426 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03728 -0.02564 0.18477 -0.01428 -0.02108 2 1PX 0.25918 -0.12190 0.10275 -0.04035 0.13834 3 1PY -0.22778 -0.24831 -0.12710 0.01216 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07813 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64452 54 1PY 0.00000 0.00000 0.00000 1.47313 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62946 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82640 57 19 H 1S 0.00000 0.84885 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99536 3 1PY 1.00997 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01256 7 1PY 1.06604 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90026 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00767 15 1PY 0.98693 16 1PZ 1.06012 17 5 C 1S 1.10926 18 1PX 0.96207 19 1PY 1.04599 20 1PZ 0.96195 21 6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98569 24 1PZ 1.05509 25 7 H 1S 0.82667 26 8 H 1S 0.85745 27 9 H 1S 0.83821 28 10 C 1S 1.12810 29 1PX 1.09154 30 1PY 1.17044 31 1PZ 1.13954 32 11 C 1S 1.13724 33 1PX 0.94308 34 1PY 1.02694 35 1PZ 0.99424 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.85258 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42175 42 1PZ 1.71422 43 16 S 1S 1.87477 44 1PX 0.83043 45 1PY 0.77143 46 1PZ 0.85478 47 1D 0 0.07087 48 1D+1 0.01594 49 1D-1 0.12719 50 1D+2 0.18491 51 1D-2 0.07813 52 17 O 1S 1.87481 53 1PX 1.64452 54 1PY 1.47313 55 1PZ 1.62946 56 18 H 1S 0.82640 57 19 H 1S 0.84885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079280 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209052 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826667 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101499 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852583 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645458 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808452 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621917 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848853 Mulliken charges: 1 1 C -0.058294 2 C -0.243014 3 C 0.191560 4 C -0.141919 5 C -0.079280 6 C -0.209052 7 H 0.173333 8 H 0.142548 9 H 0.161787 10 C -0.529623 11 C -0.101499 12 H 0.143517 13 H 0.153604 14 H 0.147417 15 O -0.645458 16 S 1.191548 17 O -0.621917 18 H 0.173596 19 H 0.151147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081228 3 C 0.191560 4 C -0.141919 5 C 0.064237 6 C -0.055449 10 C -0.182694 11 C 0.197065 15 O -0.645458 16 S 1.191548 17 O -0.621917 APT charges: 1 1 C -0.058294 2 C -0.243014 3 C 0.191560 4 C -0.141919 5 C -0.079280 6 C -0.209052 7 H 0.173333 8 H 0.142548 9 H 0.161787 10 C -0.529623 11 C -0.101499 12 H 0.143517 13 H 0.153604 14 H 0.147417 15 O -0.645458 16 S 1.191548 17 O -0.621917 18 H 0.173596 19 H 0.151147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081228 3 C 0.191560 4 C -0.141919 5 C 0.064237 6 C -0.055449 10 C -0.182694 11 C 0.197065 15 O -0.645458 16 S 1.191548 17 O -0.621917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3977 Z= 2.4959 Tot= 2.8933 N-N= 3.410638468480D+02 E-N=-6.107076829935D+02 KE=-3.438856390783D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910259 2 O -1.097434 -1.073352 3 O -1.081539 -0.901452 4 O -1.015902 -1.014806 5 O -0.989769 -1.004420 6 O -0.902940 -0.910541 7 O -0.846328 -0.860951 8 O -0.773036 -0.778209 9 O -0.746397 -0.663266 10 O -0.713353 -0.678502 11 O -0.633008 -0.623530 12 O -0.610610 -0.581182 13 O -0.591275 -0.608798 14 O -0.564094 -0.457045 15 O -0.542229 -0.411905 16 O -0.534583 -0.438527 17 O -0.527146 -0.524037 18 O -0.517157 -0.439433 19 O -0.510292 -0.510859 20 O -0.496224 -0.483938 21 O -0.478662 -0.444144 22 O -0.454126 -0.442675 23 O -0.439603 -0.332752 24 O -0.433490 -0.429632 25 O -0.424426 -0.287691 26 O -0.399864 -0.381520 27 O -0.378278 -0.372103 28 O -0.341874 -0.293138 29 O -0.310618 -0.335618 30 V -0.035473 -0.293170 31 V -0.008131 -0.172490 32 V 0.022673 -0.138781 33 V 0.031837 -0.272276 34 V 0.045123 -0.197295 35 V 0.093208 -0.224274 36 V 0.104195 -0.046669 37 V 0.140920 -0.216700 38 V 0.143107 -0.210923 39 V 0.158655 -0.229721 40 V 0.169281 -0.198195 41 V 0.181682 -0.213868 42 V 0.187308 -0.207652 43 V 0.193701 -0.211949 44 V 0.206811 -0.223427 45 V 0.208165 -0.236790 46 V 0.212827 -0.253321 47 V 0.214347 -0.248340 48 V 0.214702 -0.242263 49 V 0.223191 -0.221076 50 V 0.224973 -0.220849 51 V 0.226756 -0.233532 52 V 0.233125 -0.242223 53 V 0.284575 -0.064578 54 V 0.294011 -0.120918 55 V 0.300052 -0.096022 56 V 0.305203 -0.103163 57 V 0.335980 -0.038829 Total kinetic energy from orbitals=-3.438856390783D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.486 -5.277 124.269 -19.022 1.582 50.906 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000851 0.000001094 -0.000002387 2 6 -0.000002411 0.000003462 0.000002867 3 6 0.000011703 0.000005342 -0.000006702 4 6 0.000003262 -0.000010254 -0.000003616 5 6 -0.000001862 0.000001261 0.000001933 6 6 -0.000000155 -0.000001862 0.000000868 7 1 0.000003326 0.000001867 0.000006104 8 1 0.000000135 -0.000000075 0.000000147 9 1 0.000000750 -0.000000065 0.000001004 10 6 -0.000012965 -0.000001733 -0.000001804 11 6 -0.000001759 0.000002638 0.000002377 12 1 -0.000000099 0.000000180 -0.000000094 13 1 0.000000122 -0.000000069 -0.000000317 14 1 -0.000003115 0.000000368 -0.000002148 15 8 0.000013474 0.000009389 -0.000000971 16 16 -0.000014728 -0.000007732 -0.000001420 17 8 0.000001922 -0.000004058 -0.000004326 18 1 0.000002244 -0.000002406 0.000003304 19 1 -0.000000696 0.000002655 0.000005182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014728 RMS 0.000004754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021401 RMS 0.000004764 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03912 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02764 0.02888 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07426 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19687 0.24030 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27281 0.27437 0.28033 0.28422 Eigenvalues --- 0.31188 0.40347 0.41843 0.44155 0.46898 Eigenvalues --- 0.49353 0.60798 0.64172 0.67702 0.70873 Eigenvalues --- 0.90016 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70910 -0.30523 0.29617 0.25696 -0.23897 R19 R18 A29 R7 D18 1 -0.17488 0.14836 -0.13237 0.12584 0.11689 RFO step: Lambda0=7.067727861D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010877 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00001 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58599 0.00001 0.00000 -0.00001 -0.00001 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97405 0.00000 0.00000 0.00008 0.00008 3.97413 R17 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R18 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R19 4.08117 0.00001 0.00000 0.00036 0.00036 4.08153 R20 2.69451 0.00001 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.13290 0.00000 0.00000 0.00002 0.00002 2.13293 A23 1.70439 0.00001 0.00000 -0.00012 -0.00012 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74829 -0.00001 0.00000 -0.00010 -0.00010 1.74819 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.11807 0.00002 0.00000 0.00010 0.00010 2.11817 A28 1.98697 0.00001 0.00000 0.00001 0.00001 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D2 3.12835 0.00000 0.00000 0.00005 0.00005 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00782 0.00000 0.00000 0.00003 0.00003 -0.00780 D5 0.00151 0.00000 0.00000 0.00004 0.00004 0.00155 D6 -3.13269 0.00000 0.00000 0.00003 0.00003 -3.13267 D7 3.13788 0.00000 0.00000 0.00006 0.00006 3.13795 D8 0.00368 0.00000 0.00000 0.00005 0.00005 0.00373 D9 0.00317 0.00000 0.00000 -0.00011 -0.00011 0.00306 D10 3.02154 0.00000 0.00000 -0.00008 -0.00008 3.02145 D11 -3.13987 0.00000 0.00000 -0.00013 -0.00013 -3.14000 D12 -0.12151 0.00000 0.00000 -0.00010 -0.00010 -0.12161 D13 0.02030 0.00000 0.00000 0.00011 0.00011 0.02041 D14 3.03831 0.00000 0.00000 0.00013 0.00013 3.03844 D15 -2.99657 0.00000 0.00000 0.00008 0.00008 -2.99649 D16 0.02143 0.00000 0.00000 0.00010 0.00010 0.02154 D17 2.79862 -0.00001 0.00000 0.00000 0.00000 2.79862 D18 0.04717 0.00000 0.00000 -0.00001 -0.00001 0.04716 D19 -0.47123 0.00000 0.00000 0.00003 0.00003 -0.47120 D20 3.06050 0.00000 0.00000 0.00002 0.00002 3.06052 D21 -0.03409 0.00000 0.00000 -0.00004 -0.00004 -0.03413 D22 3.11823 0.00000 0.00000 -0.00005 -0.00005 3.11818 D23 -3.05278 0.00000 0.00000 -0.00006 -0.00006 -3.05284 D24 0.09953 0.00000 0.00000 -0.00007 -0.00007 0.09946 D25 -2.90591 0.00000 0.00000 0.00003 0.00003 -2.90588 D26 -1.03544 -0.00001 0.00000 -0.00017 -0.00017 -1.03562 D27 0.37597 0.00000 0.00000 -0.00007 -0.00007 0.37590 D28 0.10912 0.00000 0.00000 0.00005 0.00005 0.10917 D29 1.97958 -0.00001 0.00000 -0.00015 -0.00015 1.97943 D30 -2.89219 0.00000 0.00000 -0.00005 -0.00005 -2.89224 D31 0.02339 0.00000 0.00000 -0.00004 -0.00004 0.02336 D32 -3.12589 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D33 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D34 0.00451 0.00000 0.00000 -0.00001 -0.00001 0.00449 D35 0.69707 0.00000 0.00000 0.00021 0.00021 0.69728 D36 2.87493 0.00000 0.00000 0.00017 0.00017 2.87509 D37 -1.78147 0.00000 0.00000 -0.00008 -0.00008 -1.78155 D38 -2.34448 0.00000 0.00000 -0.00004 -0.00004 -2.34451 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-3.921657D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.103 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 2.1597 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5743 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0786 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7959 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3446 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2063 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6546 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.9971 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1696 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3658 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3567 -DE/DX = 0.0 ! ! A28 A(16,15,19) 113.845 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8457 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4649 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4482 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.49 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7875 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2111 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1819 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1212 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9014 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9621 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1631 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0823 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6911 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2281 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3493 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7024 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9993 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3539 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9531 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6613 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9115 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7029 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4963 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3266 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.5417 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2519 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4216 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.7101 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3403 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1006 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3009 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2582 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9393 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7211 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0706 -DE/DX = 0.0 ! ! D38 D(19,15,16,17) -134.3288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460586 0.000000 4 C 2.849565 2.498109 1.460331 0.000000 5 C 2.429963 2.823598 2.503949 1.459656 0.000000 6 C 1.448636 2.437529 2.861503 2.457276 1.353580 7 H 4.604380 3.445836 2.162524 2.791033 4.228965 8 H 1.090113 2.136622 3.457646 3.938744 3.392271 9 H 2.134534 1.089600 2.183454 3.472307 3.913096 10 C 3.696427 2.460984 1.374282 2.474579 3.772735 11 C 4.214420 3.761346 2.462873 1.368446 2.455810 12 H 3.433316 3.913803 3.476396 2.182394 1.090372 13 H 2.180869 3.397223 3.948289 3.457243 2.138020 14 H 4.862354 4.633564 3.452420 2.150882 2.710789 15 O 4.867958 4.196731 3.002628 2.657405 3.703928 16 S 4.667327 3.761941 2.810749 3.169242 4.262238 17 O 4.435763 3.663185 3.252005 3.821730 4.588238 18 H 4.045052 2.698970 2.146836 3.463873 4.642964 19 H 4.923955 4.218339 2.778800 2.169920 3.457910 6 7 8 9 10 6 C 0.000000 7 H 4.932107 0.000000 8 H 2.180180 5.557818 0.000000 9 H 3.438157 3.705845 2.491035 0.000000 10 C 4.230053 1.083724 4.593154 2.664193 0.000000 11 C 3.692117 2.694827 5.303139 4.634361 2.885751 12 H 2.134666 4.934227 4.305259 5.003202 4.643453 13 H 1.087817 6.013929 2.463591 4.306868 5.315914 14 H 4.053621 3.719931 5.925127 5.577748 3.951676 15 O 4.662083 2.775155 5.871342 4.822146 2.870352 16 S 4.886439 2.545517 5.550837 4.091189 2.325722 17 O 4.859796 3.624459 5.116023 3.822880 3.031977 18 H 4.870248 1.801016 4.762422 2.443822 1.082704 19 H 4.614367 2.098087 6.007209 4.921833 2.681950 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590136 2.495498 0.000000 14 H 1.083278 2.462382 4.776186 0.000000 15 O 2.102974 4.039819 5.575558 2.529911 0.000000 16 S 3.115734 4.880455 5.858460 3.811187 1.451826 17 O 4.155528 5.302642 5.729641 4.809466 2.613079 18 H 3.967011 5.589003 5.929591 5.028556 3.705585 19 H 1.084533 3.720829 5.570222 1.811517 2.159662 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.795967 3.172105 0.000000 19 H 3.050743 4.317163 3.713199 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575881 0.8107712 0.6888706 1|1| IMPERIAL COLLEGE-BILLYXPS|FTS|RPM6|ZDO|C8H8O2S1|WFBFM|17-Dec-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,2.515619,-1.170963,-0. 231137|C,1.427795,-1.401942,0.541307|C,0.489631,-0.335166,0.880644|C,0 .762721,0.998582,0.352339|C,1.935921,1.173671,-0.498274|C,2.778687,0.1 49055,-0.766763|H,-1.24507,0.129541,2.085373|H,3.219645,-1.966247,-0.4 76528|H,1.214773,-2.393872,0.938704|C,-0.678418,-0.620521,1.546141|C,- 0.12937,2.021898,0.524511|H,2.110062,2.171853,-0.901037|H,3.661782,0.2 79219,-1.388492|H,-0.057934,2.94959,-0.030264|O,-1.767448,1.132269,-0. 449019|S,-2.06544,-0.279644,-0.289331|O,-1.816915,-1.382077,-1.158807| H,-0.910073,-1.627016,1.871027|H,-0.886751,2.042019,1.300514||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=9.550e-009|RMSF=4.754e-0 06|Dipole=0.1707625,0.5498889,0.9819639|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 18:50:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\WFBFM\Desktop\ex3_endo_TS_fixmaybe.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.515619,-1.170963,-0.231137 C,0,1.427795,-1.401942,0.541307 C,0,0.489631,-0.335166,0.880644 C,0,0.762721,0.998582,0.352339 C,0,1.935921,1.173671,-0.498274 C,0,2.778687,0.149055,-0.766763 H,0,-1.24507,0.129541,2.085373 H,0,3.219645,-1.966247,-0.476528 H,0,1.214773,-2.393872,0.938704 C,0,-0.678418,-0.620521,1.546141 C,0,-0.12937,2.021898,0.524511 H,0,2.110062,2.171853,-0.901037 H,0,3.661782,0.279219,-1.388492 H,0,-0.057934,2.94959,-0.030264 O,0,-1.767448,1.132269,-0.449019 S,0,-2.06544,-0.279644,-0.289331 O,0,-1.816915,-1.382077,-1.158807 H,0,-0.910073,-1.627016,1.871027 H,0,-0.886751,2.042019,1.300514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.103 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.1597 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.361 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5743 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5855 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0786 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0341 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3497 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7959 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3446 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4712 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2063 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6546 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.9971 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 100.1696 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3658 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3567 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 113.845 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8457 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2412 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4649 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4482 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0864 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.49 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7875 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2111 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1819 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1212 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9014 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9621 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1631 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0823 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6911 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2281 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3493 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.7024 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.9993 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.3539 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9531 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6613 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9115 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7029 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4963 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -59.3266 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.5417 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2519 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 113.4216 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.7101 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3403 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1006 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3009 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2582 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.9393 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.7211 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.0706 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -134.3288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460586 0.000000 4 C 2.849565 2.498109 1.460331 0.000000 5 C 2.429963 2.823598 2.503949 1.459656 0.000000 6 C 1.448636 2.437529 2.861503 2.457276 1.353580 7 H 4.604380 3.445836 2.162524 2.791033 4.228965 8 H 1.090113 2.136622 3.457646 3.938744 3.392271 9 H 2.134534 1.089600 2.183454 3.472307 3.913096 10 C 3.696427 2.460984 1.374282 2.474579 3.772735 11 C 4.214420 3.761346 2.462873 1.368446 2.455810 12 H 3.433316 3.913803 3.476396 2.182394 1.090372 13 H 2.180869 3.397223 3.948289 3.457243 2.138020 14 H 4.862354 4.633564 3.452420 2.150882 2.710789 15 O 4.867958 4.196731 3.002628 2.657405 3.703928 16 S 4.667327 3.761941 2.810749 3.169242 4.262238 17 O 4.435763 3.663185 3.252005 3.821730 4.588238 18 H 4.045052 2.698970 2.146836 3.463873 4.642964 19 H 4.923955 4.218339 2.778800 2.169920 3.457910 6 7 8 9 10 6 C 0.000000 7 H 4.932107 0.000000 8 H 2.180180 5.557818 0.000000 9 H 3.438157 3.705845 2.491035 0.000000 10 C 4.230053 1.083724 4.593154 2.664193 0.000000 11 C 3.692117 2.694827 5.303139 4.634361 2.885751 12 H 2.134666 4.934227 4.305259 5.003202 4.643453 13 H 1.087817 6.013929 2.463591 4.306868 5.315914 14 H 4.053621 3.719931 5.925127 5.577748 3.951676 15 O 4.662083 2.775155 5.871342 4.822146 2.870352 16 S 4.886439 2.545517 5.550837 4.091189 2.325722 17 O 4.859796 3.624459 5.116023 3.822880 3.031977 18 H 4.870248 1.801016 4.762422 2.443822 1.082704 19 H 4.614367 2.098087 6.007209 4.921833 2.681950 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590136 2.495498 0.000000 14 H 1.083278 2.462382 4.776186 0.000000 15 O 2.102974 4.039819 5.575558 2.529911 0.000000 16 S 3.115734 4.880455 5.858460 3.811187 1.451826 17 O 4.155528 5.302642 5.729641 4.809466 2.613079 18 H 3.967011 5.589003 5.929591 5.028556 3.705585 19 H 1.084533 3.720829 5.570222 1.811517 2.159662 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.795967 3.172105 0.000000 19 H 3.050743 4.317163 3.713199 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575881 0.8107712 0.6888706 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753830630097 -2.212799888167 -0.436785650651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698141148733 -2.649286749480 1.022921962340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925268308436 -0.633372099507 1.664175959095 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441333852410 1.887046302794 0.665824194461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658360582275 2.217916355540 -0.941601420612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250957336354 0.281672576091 -1.448972100304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352841422356 0.244797167320 3.940783833440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084246820794 -3.715668969732 -0.900507436126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295587734168 -4.523762755045 1.773893458370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.282024461492 -1.172614694927 2.921783031352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244473643403 3.820833446937 0.991182122212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987439556165 4.104206935719 -1.702713187071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919765058545 0.527646733289 -2.623869639177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109479004375 5.573917250055 -0.057190693160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.339992604018 2.139678564880 -0.848522959936 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.903116121887 -0.528450276223 -0.546756373228 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433472128412 -2.611746769745 -2.189827892345 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.719789145650 -3.074614558343 3.535728595760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675716308118 3.858856759531 2.457615270509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0638468480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\Users\WFBFM\Desktop\ex3_endo_TS_fixmaybe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.540824756348E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28020 -0.16932 0.37492 -0.15800 2 1PX -0.00949 -0.07615 0.03872 -0.01535 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07867 5 2 C 1S 0.03680 0.30300 -0.16228 0.14999 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15423 0.04000 7 1PY 0.01571 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09728 0.38048 -0.12673 -0.27200 -0.30993 10 1PX -0.03426 0.03686 -0.04713 0.15043 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08260 0.18564 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06057 13 4 C 1S 0.06820 0.38383 -0.10964 -0.27887 0.29211 14 1PX -0.02354 0.01062 -0.04871 0.16612 0.03749 15 1PY -0.01771 -0.05940 0.03623 -0.04584 0.19156 16 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 17 5 C 1S 0.02355 0.30725 -0.15143 0.14491 0.38238 18 1PX -0.01037 -0.03229 -0.00479 0.13181 -0.03107 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01349 20 1PZ 0.00674 0.04646 -0.01383 -0.05437 0.01746 21 6 C 1S 0.01505 0.27695 -0.16399 0.36626 0.17670 22 1PX -0.00851 -0.09261 0.04629 -0.03902 -0.04928 23 1PY -0.00031 -0.00294 0.00636 -0.04769 0.13498 24 1PZ 0.00494 0.06167 -0.03269 0.03946 -0.00471 25 7 H 1S 0.04547 0.07305 0.00804 -0.13947 -0.09543 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 27 9 H 1S 0.01327 0.09189 -0.05032 0.03753 -0.16769 28 10 C 1S 0.09890 0.18263 -0.02664 -0.30872 -0.30685 29 1PX -0.00115 0.08345 -0.03498 -0.07196 -0.09602 30 1PY 0.01571 0.03645 0.01518 -0.05434 0.02753 31 1PZ -0.04587 -0.04853 0.01270 0.04141 0.04128 32 11 C 1S 0.04408 0.20569 -0.00358 -0.33842 0.31402 33 1PX -0.00053 0.05323 -0.03962 -0.04410 0.08911 34 1PY -0.02948 -0.08543 0.00444 0.08565 -0.03170 35 1PZ -0.00117 -0.00995 0.00107 -0.01457 -0.04006 36 12 H 1S 0.00664 0.09598 -0.04539 0.03483 0.17744 37 13 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07085 38 14 H 1S 0.01079 0.06885 -0.00173 -0.11757 0.14627 39 15 O 1S 0.39511 0.16909 0.59368 0.15452 0.03064 40 1PX -0.02482 0.01493 -0.04285 -0.05874 0.02198 41 1PY -0.23577 -0.03168 -0.17858 -0.06511 0.01467 42 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00263 43 16 S 1S 0.62511 -0.05905 0.05841 0.03923 -0.00587 44 1PX 0.12197 0.02337 0.01394 -0.03447 -0.01738 45 1PY 0.01081 0.16719 0.42123 0.08143 -0.00054 46 1PZ -0.18346 0.09980 0.09836 -0.05426 -0.04742 47 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 48 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00460 49 1D-1 0.04961 -0.02976 -0.05370 -0.00610 0.00755 50 1D+2 -0.08189 0.00795 -0.02463 -0.01971 -0.00526 51 1D-2 0.00386 0.01389 0.03384 0.00481 0.00161 52 17 O 1S 0.47505 -0.28189 -0.47895 -0.02375 0.05900 53 1PX -0.02957 0.02665 0.03269 -0.00838 -0.00905 54 1PY 0.22480 -0.07528 -0.09055 0.00982 0.01409 55 1PZ 0.14907 -0.05982 -0.10118 -0.01354 -0.00149 56 18 H 1S 0.03503 0.05693 -0.01691 -0.10554 -0.14017 57 19 H 1S 0.02622 0.08192 0.01767 -0.15043 0.09584 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 1 1 C 1S 0.30187 0.27571 0.10343 -0.14677 0.19181 2 1PX -0.08466 0.16803 0.14117 -0.00149 0.04885 3 1PY -0.14294 0.05061 0.14545 0.10891 -0.12681 4 1PZ 0.09580 -0.12547 -0.13062 -0.02700 0.00519 5 2 C 1S 0.28027 -0.19860 -0.29884 0.04903 -0.12704 6 1PX 0.16264 0.12121 0.01988 -0.15541 0.18486 7 1PY -0.05310 -0.07510 0.18804 0.06582 -0.06199 8 1PZ -0.08801 -0.06445 -0.06072 0.09166 -0.09870 9 3 C 1S -0.13614 -0.18343 0.20363 0.16176 -0.13085 10 1PX 0.14827 -0.22227 0.01403 0.04673 -0.09430 11 1PY 0.01978 -0.00031 0.30596 -0.10005 0.13130 12 1PZ -0.08518 0.12749 -0.08084 0.02870 0.05405 13 4 C 1S 0.10889 -0.19990 0.21728 -0.14611 0.16043 14 1PX -0.13706 -0.17438 -0.10165 -0.08223 0.11981 15 1PY 0.14115 0.14450 -0.25721 -0.06325 0.03445 16 1PZ 0.04169 0.06550 0.14591 0.06734 -0.08914 17 5 C 1S -0.30084 -0.17142 -0.28634 -0.07347 0.10647 18 1PX -0.13937 0.14440 -0.05281 0.15111 -0.18571 19 1PY 0.06896 -0.04312 -0.17303 -0.07631 0.08887 20 1PZ 0.07016 -0.08814 0.08588 -0.08116 0.10132 21 6 C 1S -0.26367 0.30219 0.10915 0.16773 -0.18831 22 1PX 0.03377 0.11955 0.06544 0.05364 -0.07109 23 1PY -0.20567 -0.15400 -0.22695 0.06322 -0.09169 24 1PZ 0.03405 -0.03766 0.02125 -0.05288 0.07412 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15051 0.18171 0.05571 -0.11081 0.16352 27 9 H 1S 0.11609 -0.07446 -0.25268 0.02463 -0.06669 28 10 C 1S -0.33200 0.31788 -0.16510 -0.09023 0.23976 29 1PX -0.02958 -0.09552 0.07816 0.16672 -0.10614 30 1PY 0.00327 0.02338 0.14302 -0.01678 0.00500 31 1PZ 0.01045 0.05887 -0.08026 -0.02333 0.13813 32 11 C 1S 0.36728 0.27448 -0.14999 0.12083 -0.20909 33 1PX 0.01727 -0.09132 0.02566 -0.14437 0.10420 34 1PY -0.00272 0.05761 -0.17511 0.07434 -0.11819 35 1PZ -0.00293 0.05001 0.04926 0.02348 -0.07156 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04250 0.05752 37 13 H 1S -0.12727 0.19352 0.05823 0.12452 -0.15391 38 14 H 1S 0.16776 0.13581 -0.17389 0.08567 -0.13450 39 15 O 1S 0.05732 -0.05200 -0.03148 0.41800 0.29731 40 1PX 0.03521 0.04909 -0.00429 0.07432 0.01829 41 1PY 0.03716 0.03396 -0.03242 0.25307 0.15723 42 1PZ 0.00895 0.05785 -0.01115 -0.02186 -0.04156 43 16 S 1S -0.04024 0.03299 -0.00700 -0.41630 -0.31018 44 1PX -0.01674 0.03055 0.00519 0.01562 0.02091 45 1PY 0.00276 -0.03434 0.01493 -0.00276 -0.00061 46 1PZ -0.05382 0.07899 -0.02599 -0.08778 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 51 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 52 17 O 1S 0.06570 -0.01847 -0.00124 0.40027 0.31370 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03586 54 1PY 0.00565 -0.00715 0.00758 -0.14188 -0.15214 55 1PZ -0.01140 0.02218 -0.01049 -0.13648 -0.11190 56 18 H 1S -0.14841 0.15592 -0.17932 -0.06039 0.15028 57 19 H 1S 0.15464 0.19283 -0.06936 0.12481 -0.16426 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03728 -0.02564 0.18477 -0.01428 -0.02108 2 1PX 0.25918 -0.12190 0.10275 -0.04035 0.13834 3 1PY -0.22778 -0.24831 -0.12710 0.01216 -0.11634 4 1PZ -0.11134 0.14839 -0.04242 -0.07619 -0.02690 5 2 C 1S 0.00618 0.07845 -0.18115 0.00657 -0.00804 6 1PX -0.11178 0.19913 0.05143 -0.07882 -0.04888 7 1PY -0.22485 -0.20050 0.18751 -0.05288 -0.05403 8 1PZ 0.12765 -0.07264 -0.10218 -0.08093 0.08928 9 3 C 1S 0.10236 -0.02696 0.20187 -0.05864 0.02355 10 1PX -0.15143 -0.08172 -0.16005 -0.10871 0.12613 11 1PY -0.05271 0.27297 -0.03031 -0.07571 0.08704 12 1PZ 0.09881 -0.01193 0.05994 -0.20848 -0.02683 13 4 C 1S 0.09189 -0.02706 -0.21228 0.01085 0.06880 14 1PX -0.11643 -0.17191 0.10948 -0.11261 0.09385 15 1PY 0.15452 -0.16600 -0.14000 -0.01967 -0.13603 16 1PZ 0.02311 0.17007 -0.05927 -0.21462 0.02853 17 5 C 1S 0.00557 0.08367 0.17286 -0.01083 0.01851 18 1PX -0.00724 0.23844 0.00776 -0.08600 -0.04007 19 1PY 0.27423 0.02789 0.20116 -0.05546 0.01581 20 1PZ -0.07676 -0.16293 -0.07572 -0.05892 0.05476 21 6 C 1S 0.03858 -0.03064 -0.19098 0.01699 -0.01869 22 1PX 0.30361 -0.01603 -0.14050 -0.04010 0.10137 23 1PY -0.00765 0.30611 -0.03168 -0.03916 0.03062 24 1PZ -0.20122 -0.07349 0.09187 -0.05559 -0.04726 25 7 H 1S -0.18854 0.14148 -0.11889 -0.11855 0.02530 26 8 H 1S 0.25528 0.03187 0.21003 -0.02022 0.12025 27 9 H 1S 0.17604 0.10699 -0.24344 0.02851 0.06252 28 10 C 1S -0.06813 -0.05982 -0.02746 -0.04065 -0.01661 29 1PX 0.25321 -0.06633 0.26017 -0.09833 -0.07597 30 1PY -0.02641 0.32442 0.11953 -0.11926 -0.06334 31 1PZ -0.14569 -0.02018 -0.21398 -0.22738 0.09508 32 11 C 1S -0.06474 -0.05332 0.01708 -0.04891 -0.03255 33 1PX 0.22170 -0.17266 -0.20517 -0.07226 -0.13499 34 1PY -0.15023 -0.20804 0.29069 -0.13080 -0.00034 35 1PZ -0.09525 0.21575 -0.00986 -0.19768 0.06739 36 12 H 1S 0.18350 0.11604 0.24059 -0.03695 -0.00009 37 13 H 1S 0.25326 0.02634 -0.21269 0.00535 0.07166 38 14 H 1S -0.07232 -0.22059 0.18061 -0.03615 -0.04291 39 15 O 1S -0.01548 -0.02772 0.00328 0.09498 0.27023 40 1PX -0.02270 0.07675 0.04007 0.45794 -0.05688 41 1PY -0.06265 -0.00534 0.04540 0.12528 0.48170 42 1PZ -0.09600 0.13692 0.01595 0.15933 -0.00961 43 16 S 1S -0.03073 -0.00735 0.01927 0.00645 0.07339 44 1PX 0.00188 0.06362 0.04075 0.39725 -0.22144 45 1PY 0.03500 0.00451 -0.02760 -0.18213 -0.30995 46 1PZ -0.08733 0.08971 -0.00891 0.21495 -0.00491 47 1D 0 -0.00267 -0.00280 0.00171 -0.01161 0.01555 48 1D+1 -0.00336 0.00290 -0.00068 -0.01494 0.01175 49 1D-1 -0.01246 0.01549 0.00857 0.01634 0.06067 50 1D+2 -0.00076 0.00395 0.00909 0.03259 -0.01039 51 1D-2 0.00188 0.00698 -0.00373 0.00078 -0.02734 52 17 O 1S -0.00681 0.05618 -0.05060 -0.08527 -0.25805 53 1PX 0.00313 0.04406 0.01650 0.29475 -0.30337 54 1PY 0.02291 -0.05163 0.05082 -0.00584 0.20693 55 1PZ -0.04023 0.00127 0.03780 0.26841 0.35892 56 18 H 1S -0.07794 -0.21225 -0.17337 0.02492 0.06893 57 19 H 1S -0.19355 0.16450 0.10399 -0.08796 0.09200 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02186 0.03194 0.05398 -0.04948 0.00716 2 1PX 0.17861 -0.23998 -0.09803 -0.12999 0.09951 3 1PY -0.04137 0.11255 0.13239 0.02554 0.33998 4 1PZ 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0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85648 37 13 H 1S 0.00000 0.84640 38 14 H 1S 0.00000 0.00000 0.85258 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62491 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42175 42 1PZ 0.00000 1.71422 43 16 S 1S 0.00000 0.00000 1.87477 44 1PX 0.00000 0.00000 0.00000 0.83043 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77143 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.85478 47 1D 0 0.00000 0.07087 48 1D+1 0.00000 0.00000 0.01594 49 1D-1 0.00000 0.00000 0.00000 0.12719 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.18491 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07813 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64452 54 1PY 0.00000 0.00000 0.00000 1.47313 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62946 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82640 57 19 H 1S 0.00000 0.84885 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99536 3 1PY 1.00997 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01256 7 1PY 1.06604 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90026 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00767 15 1PY 0.98693 16 1PZ 1.06012 17 5 C 1S 1.10926 18 1PX 0.96207 19 1PY 1.04599 20 1PZ 0.96195 21 6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98569 24 1PZ 1.05509 25 7 H 1S 0.82667 26 8 H 1S 0.85745 27 9 H 1S 0.83821 28 10 C 1S 1.12810 29 1PX 1.09154 30 1PY 1.17044 31 1PZ 1.13954 32 11 C 1S 1.13724 33 1PX 0.94308 34 1PY 1.02694 35 1PZ 0.99424 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.85258 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42175 42 1PZ 1.71422 43 16 S 1S 1.87477 44 1PX 0.83043 45 1PY 0.77143 46 1PZ 0.85478 47 1D 0 0.07087 48 1D+1 0.01594 49 1D-1 0.12719 50 1D+2 0.18491 51 1D-2 0.07813 52 17 O 1S 1.87481 53 1PX 1.64452 54 1PY 1.47313 55 1PZ 1.62946 56 18 H 1S 0.82640 57 19 H 1S 0.84885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079280 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209052 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826667 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101499 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852583 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645458 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808452 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621917 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848853 Mulliken charges: 1 1 C -0.058294 2 C -0.243014 3 C 0.191559 4 C -0.141919 5 C -0.079280 6 C -0.209052 7 H 0.173333 8 H 0.142548 9 H 0.161787 10 C -0.529623 11 C -0.101499 12 H 0.143517 13 H 0.153604 14 H 0.147417 15 O -0.645458 16 S 1.191548 17 O -0.621917 18 H 0.173596 19 H 0.151147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081228 3 C 0.191559 4 C -0.141919 5 C 0.064237 6 C -0.055449 10 C -0.182694 11 C 0.197065 15 O -0.645458 16 S 1.191548 17 O -0.621917 APT charges: 1 1 C 0.092204 2 C -0.377303 3 C 0.421788 4 C -0.389273 5 C 0.002267 6 C -0.388835 7 H 0.186405 8 H 0.172869 9 H 0.181020 10 C -0.820273 11 C 0.035414 12 H 0.161267 13 H 0.194631 14 H 0.187663 15 O -0.518866 16 S 1.084038 17 O -0.584843 18 H 0.226169 19 H 0.133649 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265073 2 C -0.196283 3 C 0.421788 4 C -0.389273 5 C 0.163534 6 C -0.194204 10 C -0.407699 11 C 0.356725 15 O -0.518866 16 S 1.084038 17 O -0.584843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3977 Z= 2.4959 Tot= 2.8933 N-N= 3.410638468480D+02 E-N=-6.107076830289D+02 KE=-3.438856389854D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910259 2 O -1.097434 -1.073352 3 O -1.081539 -0.901452 4 O -1.015902 -1.014806 5 O -0.989769 -1.004420 6 O -0.902940 -0.910541 7 O -0.846328 -0.860951 8 O -0.773036 -0.778209 9 O -0.746397 -0.663266 10 O -0.713353 -0.678502 11 O -0.633008 -0.623530 12 O -0.610610 -0.581182 13 O -0.591275 -0.608798 14 O -0.564094 -0.457045 15 O -0.542229 -0.411905 16 O -0.534583 -0.438527 17 O -0.527146 -0.524037 18 O -0.517157 -0.439433 19 O -0.510292 -0.510859 20 O -0.496224 -0.483938 21 O -0.478662 -0.444144 22 O -0.454126 -0.442675 23 O -0.439603 -0.332752 24 O -0.433491 -0.429632 25 O -0.424426 -0.287691 26 O -0.399864 -0.381520 27 O -0.378278 -0.372103 28 O -0.341874 -0.293138 29 O -0.310618 -0.335618 30 V -0.035473 -0.293170 31 V -0.008131 -0.172490 32 V 0.022673 -0.138781 33 V 0.031837 -0.272276 34 V 0.045123 -0.197295 35 V 0.093208 -0.224274 36 V 0.104195 -0.046669 37 V 0.140920 -0.216700 38 V 0.143107 -0.210923 39 V 0.158655 -0.229721 40 V 0.169280 -0.198195 41 V 0.181682 -0.213868 42 V 0.187308 -0.207652 43 V 0.193701 -0.211949 44 V 0.206811 -0.223427 45 V 0.208165 -0.236790 46 V 0.212827 -0.253321 47 V 0.214347 -0.248340 48 V 0.214702 -0.242263 49 V 0.223191 -0.221076 50 V 0.224973 -0.220849 51 V 0.226756 -0.233532 52 V 0.233125 -0.242223 53 V 0.284575 -0.064578 54 V 0.294011 -0.120918 55 V 0.300052 -0.096022 56 V 0.305203 -0.103163 57 V 0.335980 -0.038829 Total kinetic energy from orbitals=-3.438856389854D+01 Exact polarizability: 132.278 -0.510 127.162 -18.899 -2.747 59.989 Approx polarizability: 99.486 -5.277 124.269 -19.022 1.582 50.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.7020 -1.5561 -1.1010 -0.2558 0.0209 0.7551 Low frequencies --- 1.4892 63.4643 84.1387 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2348315 16.0772683 44.7191623 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.7020 63.4643 84.1387 Red. masses -- 7.0643 7.4410 5.2920 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7227 1.6154 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1409 176.8001 224.0568 Red. masses -- 6.5541 8.9259 4.8691 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6469 1.3596 19.2241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.7033 295.1931 304.7462 Red. masses -- 3.9088 14.1806 9.0890 Frc consts -- 0.1357 0.7280 0.4973 IR Inten -- 0.1944 60.1401 71.1315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 19 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 10 11 12 A A A Frequencies -- 348.7785 420.3133 434.7389 Red. masses -- 2.7521 2.6373 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3008 2.7086 9.3421 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 19 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.0587 490.1028 558.0285 Red. masses -- 2.8209 4.8935 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1120 0.6698 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 17 18 A A A Frequencies -- 702.9364 711.1054 747.8675 Red. masses -- 1.1930 2.2605 1.1283 Frc consts -- 0.3473 0.6735 0.3718 IR Inten -- 23.6275 0.2200 5.8763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.6068 821.9253 853.9965 Red. masses -- 1.2638 5.8131 2.9231 Frc consts -- 0.4917 2.3138 1.2560 IR Inten -- 41.5012 3.1833 32.6637 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.0777 898.2593 948.7313 Red. masses -- 2.8740 1.9762 1.5131 Frc consts -- 1.3536 0.9395 0.8024 IR Inten -- 59.4377 44.0011 4.0292 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 0.34 0.27 -0.13 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.04 -0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 13 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 14 1 0.08 0.15 0.16 0.01 0.14 0.15 -0.32 0.21 0.22 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.07 0.16 19 1 -0.01 0.10 0.04 0.10 0.00 0.11 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9852 962.0418 985.2732 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9142 2.9373 2.9935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 19 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4855 1054.7900 1106.1976 Red. masses -- 1.3556 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2126 6.1877 5.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2153 1185.7534 1194.5090 Red. masses -- 1.3588 13.4993 1.0618 Frc consts -- 1.0907 11.1828 0.8926 IR Inten -- 6.2870 185.3558 2.8630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7786 1307.3352 1322.7542 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4108 25.6468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2564 1382.5800 1446.7204 Red. masses -- 1.8926 1.9372 6.5335 Frc consts -- 2.0602 2.1818 8.0568 IR Inten -- 5.7109 10.9825 22.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2081 1650.1104 1661.8335 Red. masses -- 8.4134 9.6650 9.8385 Frc consts -- 12.2997 15.5053 16.0087 IR Inten -- 116.1828 76.1685 9.7651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.5448 2708.0743 2717.0990 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0522 4.7361 4.7625 IR Inten -- 37.1711 39.7856 50.7870 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2750 2747.3626 2756.1466 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8527 53.2196 80.6398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7839 2765.5215 2775.9103 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2773 203.0840 125.4443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.775422225.956312619.85532 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03328 Z 0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65759 0.81077 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.0 (Joules/Mol) 82.82984 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.06 165.66 254.38 322.37 (Kelvin) 349.20 424.72 438.46 501.81 604.74 625.49 644.66 705.15 802.88 1011.37 1023.12 1076.01 1169.16 1182.57 1228.71 1286.38 1292.39 1365.01 1379.76 1384.16 1417.59 1492.71 1517.61 1591.57 1679.36 1706.03 1718.63 1831.24 1880.96 1903.15 1955.66 1989.22 2081.51 2266.37 2374.14 2391.00 2497.06 3896.31 3909.29 3948.39 3952.84 3965.48 3973.59 3978.96 3993.91 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720734D-44 -44.142225 -101.641230 Total V=0 0.373591D+17 16.572396 38.159353 Vib (Bot) 0.933358D-58 -58.029952 -133.618902 Vib (Bot) 1 0.325249D+01 0.512216 1.179422 Vib (Bot) 2 0.244606D+01 0.388467 0.894479 Vib (Bot) 3 0.177681D+01 0.249640 0.574817 Vib (Bot) 4 0.113728D+01 0.055866 0.128637 Vib (Bot) 5 0.881316D+00 -0.054868 -0.126339 Vib (Bot) 6 0.806904D+00 -0.093178 -0.214551 Vib (Bot) 7 0.645978D+00 -0.189783 -0.436990 Vib (Bot) 8 0.622373D+00 -0.205949 -0.474216 Vib (Bot) 9 0.529407D+00 -0.276211 -0.635998 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873091 Vib (Bot) 11 0.399303D+00 -0.398697 -0.918034 Vib (Bot) 12 0.383336D+00 -0.416420 -0.958843 Vib (Bot) 13 0.338278D+00 -0.470726 -1.083887 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276346 Vib (V=0) 0.483804D+03 2.684670 6.181681 Vib (V=0) 1 0.379070D+01 0.578720 1.332551 Vib (V=0) 2 0.299664D+01 0.476635 1.097492 Vib (V=0) 3 0.234582D+01 0.370294 0.852633 Vib (V=0) 4 0.174234D+01 0.241132 0.555227 Vib (V=0) 5 0.151327D+01 0.179917 0.414273 Vib (V=0) 6 0.144926D+01 0.161146 0.371053 Vib (V=0) 7 0.131688D+01 0.119545 0.275263 Vib (V=0) 8 0.129834D+01 0.113389 0.261087 Vib (V=0) 9 0.122820D+01 0.089268 0.205548 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056858 0.130921 Vib (V=0) 12 0.113004D+01 0.053093 0.122250 Vib (V=0) 13 0.110368D+01 0.042844 0.098652 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902012D+06 5.955213 13.712384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000849 0.000001092 -0.000002386 2 6 -0.000002409 0.000003460 0.000002866 3 6 0.000011701 0.000005346 -0.000006703 4 6 0.000003258 -0.000010253 -0.000003614 5 6 -0.000001857 0.000001260 0.000001931 6 6 -0.000000156 -0.000001859 0.000000868 7 1 0.000003326 0.000001867 0.000006104 8 1 0.000000135 -0.000000075 0.000000147 9 1 0.000000751 -0.000000065 0.000001004 10 6 -0.000012964 -0.000001734 -0.000001804 11 6 -0.000001758 0.000002636 0.000002377 12 1 -0.000000099 0.000000180 -0.000000094 13 1 0.000000122 -0.000000069 -0.000000318 14 1 -0.000003113 0.000000369 -0.000002148 15 8 0.000013476 0.000009389 -0.000000974 16 16 -0.000014733 -0.000007731 -0.000001415 17 8 0.000001925 -0.000004059 -0.000004328 18 1 0.000002244 -0.000002406 0.000003304 19 1 -0.000000698 0.000002654 0.000005181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014733 RMS 0.000004754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021400 RMS 0.000004764 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03912 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02764 0.02888 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07426 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19687 0.24030 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27281 0.27437 0.28033 0.28422 Eigenvalues --- 0.31188 0.40347 0.41843 0.44155 0.46898 Eigenvalues --- 0.49353 0.60798 0.64172 0.67702 0.70873 Eigenvalues --- 0.90016 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70910 -0.30523 0.29617 0.25696 -0.23897 R19 R18 A29 R7 D18 1 -0.17488 0.14836 -0.13237 0.12584 0.11689 Angle between quadratic step and forces= 74.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010874 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00001 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58599 0.00001 0.00000 -0.00001 -0.00001 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97405 0.00000 0.00000 0.00008 0.00008 3.97413 R17 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R18 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R19 4.08117 0.00001 0.00000 0.00036 0.00036 4.08153 R20 2.69451 0.00001 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.13290 0.00000 0.00000 0.00002 0.00002 2.13293 A23 1.70439 0.00001 0.00000 -0.00012 -0.00012 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74829 -0.00001 0.00000 -0.00010 -0.00010 1.74819 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.11807 0.00002 0.00000 0.00010 0.00010 2.11817 A28 1.98697 0.00001 0.00000 0.00001 0.00001 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D2 3.12835 0.00000 0.00000 0.00005 0.00005 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00782 0.00000 0.00000 0.00003 0.00003 -0.00780 D5 0.00151 0.00000 0.00000 0.00004 0.00004 0.00155 D6 -3.13269 0.00000 0.00000 0.00003 0.00003 -3.13267 D7 3.13788 0.00000 0.00000 0.00006 0.00006 3.13795 D8 0.00368 0.00000 0.00000 0.00005 0.00005 0.00373 D9 0.00317 0.00000 0.00000 -0.00011 -0.00011 0.00306 D10 3.02154 0.00000 0.00000 -0.00008 -0.00008 3.02145 D11 -3.13987 0.00000 0.00000 -0.00013 -0.00013 -3.14000 D12 -0.12151 0.00000 0.00000 -0.00010 -0.00010 -0.12161 D13 0.02030 0.00000 0.00000 0.00011 0.00011 0.02041 D14 3.03831 0.00000 0.00000 0.00013 0.00013 3.03844 D15 -2.99657 0.00000 0.00000 0.00008 0.00008 -2.99649 D16 0.02143 0.00000 0.00000 0.00010 0.00010 0.02154 D17 2.79862 -0.00001 0.00000 0.00000 0.00000 2.79862 D18 0.04717 0.00000 0.00000 -0.00001 -0.00001 0.04716 D19 -0.47123 0.00000 0.00000 0.00003 0.00003 -0.47120 D20 3.06050 0.00000 0.00000 0.00002 0.00002 3.06052 D21 -0.03409 0.00000 0.00000 -0.00004 -0.00004 -0.03413 D22 3.11823 0.00000 0.00000 -0.00005 -0.00005 3.11818 D23 -3.05278 0.00000 0.00000 -0.00006 -0.00006 -3.05284 D24 0.09953 0.00000 0.00000 -0.00007 -0.00007 0.09946 D25 -2.90591 0.00000 0.00000 0.00003 0.00003 -2.90588 D26 -1.03544 -0.00001 0.00000 -0.00017 -0.00017 -1.03562 D27 0.37597 0.00000 0.00000 -0.00007 -0.00007 0.37590 D28 0.10912 0.00000 0.00000 0.00005 0.00005 0.10917 D29 1.97958 -0.00001 0.00000 -0.00015 -0.00015 1.97943 D30 -2.89219 0.00000 0.00000 -0.00005 -0.00005 -2.89224 D31 0.02339 0.00000 0.00000 -0.00004 -0.00004 0.02336 D32 -3.12589 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D33 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D34 0.00451 0.00000 0.00000 -0.00001 -0.00001 0.00449 D35 0.69707 0.00000 0.00000 0.00021 0.00021 0.69728 D36 2.87493 0.00000 0.00000 0.00017 0.00017 2.87509 D37 -1.78147 0.00000 0.00000 -0.00008 -0.00008 -1.78155 D38 -2.34448 0.00000 0.00000 -0.00004 -0.00004 -2.34451 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-3.921700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.103 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 2.1597 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5743 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0786 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7959 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3446 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2063 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6546 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.9971 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1696 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3658 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3567 -DE/DX = 0.0 ! ! A28 A(16,15,19) 113.845 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8457 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4649 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4482 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.49 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7875 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2111 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1819 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1212 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9014 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9621 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1631 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0823 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6911 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2281 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3493 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7024 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9993 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3539 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9531 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6613 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9115 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7029 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4963 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3266 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.5417 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2519 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4216 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.7101 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3403 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1006 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3009 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2582 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9393 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7211 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0706 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 18:50:42 2017.