Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12932. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels -Alder Endo\ENDO Diels-Alder Xylylene TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -2.51561 -1.17099 -0.2312 C -1.42785 -1.40195 0.54135 C -0.48968 -0.33519 0.88069 C -0.76275 0.99855 0.35237 C -1.93587 1.17363 -0.49835 C -2.77861 0.14901 -0.7669 H 0.90998 -1.62706 1.87111 H -3.21963 -1.96627 -0.47661 H -1.21489 -2.39386 0.93883 C 0.67836 -0.62056 1.54622 C 0.12931 2.02189 0.52465 H -2.10996 2.17181 -0.90115 H -3.66165 0.27917 -1.38871 H 0.8866 2.04203 1.30075 O 1.76718 1.13228 -0.44906 S 2.06549 -0.27957 -0.28935 O 1.81716 -1.38207 -1.1588 H 0.05801 2.94954 -0.03021 H 1.24496 0.12951 2.0855 Add virtual bond connecting atoms O15 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O15 and H14 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) 1.3685 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) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5739 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4495 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0337 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.503 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6829 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8902 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3438 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7946 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.472 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9972 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6476 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2073 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3654 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.1577 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3649 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 113.8446 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4699 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8439 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2433 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4471 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0878 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4895 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7899 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2125 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1768 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1165 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9068 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9671 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1683 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0877 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6862 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2331 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7026 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3453 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3543 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.003 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9554 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.659 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9139 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.7006 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5434 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.337 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4874 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7083 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.4114 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2609 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3392 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1007 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3021 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.258 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -39.9577 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -164.735 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 102.0828 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.3387 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 -2.515605 -1.170986 -0.231200 2 6 0 -1.427847 -1.401949 0.541346 3 6 0 -0.489678 -0.335185 0.880691 4 6 0 -0.762750 0.998554 0.352374 5 6 0 -1.935865 1.173634 -0.498350 6 6 0 -2.778609 0.149013 -0.766897 7 1 0 0.909980 -1.627058 1.871113 8 1 0 -3.219627 -1.966268 -0.476606 9 1 0 -1.214893 -2.393861 0.938825 10 6 0 0.678361 -0.620555 1.546218 11 6 0 0.129308 2.021891 0.524650 12 1 0 -2.109965 2.171809 -0.901147 13 1 0 -3.661645 0.279165 -1.388713 14 1 0 0.886599 2.042032 1.300749 15 8 0 1.767182 1.132284 -0.449064 16 16 0 2.065495 -0.279569 -0.289348 17 8 0 1.817164 -1.382068 -1.158803 18 1 0 0.058007 2.949543 -0.030214 19 1 0 1.244964 0.129508 2.085503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457488 1.460583 0.000000 4 C 2.849555 2.498095 1.460324 0.000000 5 C 2.429961 2.823593 2.503946 1.459652 0.000000 6 C 1.448634 2.437528 2.861503 2.457270 1.353582 7 H 4.045041 2.698961 2.146838 3.463875 4.642959 8 H 1.090112 2.136623 3.457645 3.938734 3.392271 9 H 2.134534 1.089600 2.183452 3.472296 3.913093 10 C 3.696432 2.460987 1.374292 2.474587 3.772738 11 C 4.214420 3.761342 2.462867 1.368454 2.455811 12 H 3.433315 3.913798 3.476391 2.182391 1.090371 13 H 2.180867 3.397223 3.948290 3.457238 2.138022 14 H 4.923956 4.218336 2.778803 2.169934 3.457915 15 O 4.867729 4.196601 3.002521 2.657206 3.703606 16 S 4.667385 3.762078 2.810871 3.169286 4.262202 17 O 4.435977 3.663468 3.252233 3.821907 4.588359 18 H 4.862369 4.633565 3.452411 2.150901 2.710817 19 H 4.604376 3.445824 2.162520 2.791038 4.228968 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180179 4.762405 0.000000 9 H 3.438154 2.443815 2.491032 0.000000 10 C 4.230056 1.082706 4.593155 2.664198 0.000000 11 C 3.692120 3.967019 5.303140 4.634359 2.885755 12 H 2.134669 5.588997 4.305260 5.003198 4.643453 13 H 1.087818 5.929579 2.463593 4.306866 5.315916 14 H 4.614372 3.713231 6.007208 4.921829 2.681975 15 O 4.661765 3.705669 5.871120 4.822106 2.870388 16 S 4.886418 2.796164 5.550904 4.091404 2.325879 17 O 4.859931 3.172285 5.116243 3.823237 3.032147 18 H 4.053648 5.028536 5.925145 5.577748 3.951655 19 H 4.932110 1.801028 5.557810 3.705828 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658894 0.000000 13 H 4.590139 2.495503 0.000000 14 H 1.084539 3.720831 5.570227 0.000000 15 O 2.102891 4.039463 5.575205 2.159841 0.000000 16 S 3.115787 4.880371 5.858406 3.050907 1.451836 17 O 4.155696 5.302714 5.729738 4.317384 2.613081 18 H 1.083280 2.462417 4.776217 1.811520 2.529653 19 H 2.694822 4.934229 6.013933 2.098097 2.775302 16 17 18 19 16 S 0.000000 17 O 1.425877 0.000000 18 H 3.811079 4.809491 0.000000 19 H 2.545689 3.624610 3.719909 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 -2.515605 -1.170986 -0.231200 2 6 0 -1.427847 -1.401949 0.541346 3 6 0 -0.489678 -0.335185 0.880691 4 6 0 -0.762750 0.998554 0.352374 5 6 0 -1.935865 1.173634 -0.498350 6 6 0 -2.778609 0.149013 -0.766897 7 1 0 0.909980 -1.627058 1.871113 8 1 0 -3.219627 -1.966268 -0.476606 9 1 0 -1.214893 -2.393861 0.938825 10 6 0 0.678361 -0.620555 1.546218 11 6 0 0.129308 2.021891 0.524650 12 1 0 -2.109965 2.171809 -0.901147 13 1 0 -3.661645 0.279165 -1.388713 14 1 0 0.886599 2.042032 1.300749 15 8 0 1.767182 1.132284 -0.449064 16 16 0 2.065495 -0.279569 -0.289348 17 8 0 1.817164 -1.382068 -1.158803 18 1 0 0.058007 2.949543 -0.030214 19 1 0 1.244964 0.129508 2.085503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575266 0.8107564 0.6888745 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753804145475 -2.212843447199 -0.436904638975 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 -2.698239363485 -2.649299966685 1.022995726081 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 -0.925357178726 -0.633407901810 1.664264840646 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 -1.441388837870 1.886993466293 0.665890399298 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 -3.658254958109 2.217846396962 -0.941744975375 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 -5.250810038156 0.281593086591 -1.449225259183 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 1.719613474115 -3.074693687677 3.535891176630 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 -6.084212699607 -3.715708818060 -0.900654770342 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 -2.295814353439 -4.523741936396 1.774122179655 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 1.281916721810 -1.172678729063 2.921928604686 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 0.244356197046 3.820820381790 0.991444858567 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 -3.987256550700 4.104123732064 -1.702920992523 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 -6.919506279213 0.527544480856 -2.624287204230 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 1.675428784440 3.858881562841 2.458059420573 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 3.339489740398 2.139707233612 -0.848607933190 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 3.903219998214 -0.528308194736 -0.546788434150 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 3.433942719282 -2.611729434398 -2.189820269018 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 0.109616580467 5.573828588923 -0.057096142431 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 2.352641012849 0.244735078231 3.941029562260 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 341.0628131766 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) = -0.540825183998E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-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=9.08D-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=2.52D-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 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01745 0.28020 -0.16934 0.37492 -0.15797 2 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30299 -0.16230 0.15001 -0.36708 6 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04002 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 9 3 C 1S 0.09724 0.38047 -0.12674 -0.27198 -0.30997 10 1PX 0.03425 -0.03686 0.04714 -0.15042 -0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06817 0.38383 -0.10966 -0.27891 0.29207 14 1PX 0.02353 -0.01062 0.04871 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08855 17 5 C 1S 0.02354 0.30725 -0.15145 0.14487 0.38240 18 1PX 0.01037 0.03228 0.00479 -0.13181 0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27694 -0.16401 0.36625 0.17675 22 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.03502 0.05693 -0.01691 -0.10552 -0.14018 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 27 9 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 28 10 C 1S 0.09886 0.18262 -0.02664 -0.30867 -0.30687 29 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 30 1PY 0.01571 0.03645 0.01517 -0.05434 0.02753 31 1PZ -0.04586 -0.04854 0.01270 0.04140 0.04128 32 11 C 1S 0.04406 0.20569 -0.00359 -0.33847 0.31397 33 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08909 34 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03169 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 37 13 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 38 14 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 39 15 O 1S 0.39510 0.16915 0.59368 0.15450 0.03066 40 1PX 0.02487 -0.01492 0.04289 0.05876 -0.02199 41 1PY -0.23576 -0.03170 -0.17857 -0.06510 0.01467 42 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 43 16 S 1S 0.62511 -0.05901 0.05843 0.03922 -0.00587 44 1PX -0.12197 -0.02340 -0.01403 0.03444 0.01738 45 1PY 0.01077 0.16721 0.42121 0.08144 -0.00053 46 1PZ -0.18347 0.09979 0.09834 -0.05423 -0.04741 47 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 48 1D+1 0.01121 -0.00766 -0.00701 0.00485 0.00459 49 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 50 1D+2 -0.08189 0.00795 -0.02461 -0.01970 -0.00526 51 1D-2 -0.00390 -0.01389 -0.03385 -0.00482 -0.00161 52 17 O 1S 0.47508 -0.28188 -0.47893 -0.02379 0.05898 53 1PX 0.02954 -0.02664 -0.03267 0.00838 0.00905 54 1PY 0.22482 -0.07528 -0.09054 0.00981 0.01409 55 1PZ 0.14907 -0.05981 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.01078 0.06885 -0.00173 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00804 -0.13945 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30189 0.27569 0.10344 -0.14674 0.19183 2 1PX 0.08464 -0.16802 -0.14115 0.00149 -0.04886 3 1PY -0.14293 0.05062 0.14543 0.10891 -0.12683 4 1PZ 0.09580 -0.12550 -0.13063 -0.02701 0.00519 5 2 C 1S 0.28024 -0.19862 -0.29884 0.04899 -0.12705 6 1PX -0.16265 -0.12118 -0.01989 0.15538 -0.18487 7 1PY -0.05311 -0.07509 0.18804 0.06585 -0.06201 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13618 -0.18339 0.20361 0.16176 -0.13087 10 1PX -0.14825 0.22228 -0.01403 -0.04674 0.09432 11 1PY 0.01979 -0.00032 0.30597 -0.10000 0.13131 12 1PZ -0.08518 0.12751 -0.08085 0.02867 0.05404 13 4 C 1S 0.10887 -0.19992 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17437 0.10163 0.08221 -0.11980 15 1PY 0.14117 0.14448 -0.25720 -0.06329 0.03447 16 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 17 5 C 1S -0.30083 -0.17141 -0.28633 -0.07349 0.10648 18 1PX 0.13935 -0.14440 0.05282 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07633 0.08888 20 1PZ 0.07016 -0.08816 0.08589 -0.08115 0.10134 21 6 C 1S -0.26364 0.30221 0.10913 0.16771 -0.18833 22 1PX -0.03378 -0.11955 -0.06544 -0.05363 0.07108 23 1PY -0.20568 -0.15399 -0.22696 0.06319 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 26 8 H 1S 0.15053 0.18169 0.05572 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33200 0.31791 -0.16510 -0.09025 0.23977 29 1PX 0.02960 0.09549 -0.07813 -0.16669 0.10616 30 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 32 11 C 1S 0.36730 0.27446 -0.15001 0.12076 -0.20912 33 1PX -0.01726 0.09133 -0.02569 0.14435 -0.10422 34 1PY -0.00272 0.05761 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02346 -0.07160 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 38 14 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16430 39 15 O 1S 0.05733 -0.05198 -0.03153 0.41804 0.29725 40 1PX -0.03522 -0.04909 0.00430 -0.07436 -0.01834 41 1PY 0.03717 0.03396 -0.03245 0.25308 0.15717 42 1PZ 0.00897 0.05785 -0.01114 -0.02187 -0.04157 43 16 S 1S -0.04024 0.03297 -0.00695 -0.41635 -0.31013 44 1PX 0.01674 -0.03053 -0.00519 -0.01562 -0.02092 45 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 46 1PZ -0.05380 0.07898 -0.02597 -0.08777 -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 0.00034 0.01273 -0.00116 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 52 17 O 1S 0.06569 -0.01846 -0.00129 0.40032 0.31364 53 1PX 0.00669 -0.00848 -0.00029 -0.03159 -0.03583 54 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 56 18 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13451 57 19 H 1S -0.13516 0.20957 -0.07439 -0.10493 0.18003 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03726 -0.02565 0.18476 0.01429 -0.02108 2 1PX 0.25916 0.12190 -0.10275 -0.04043 -0.13823 3 1PY 0.22779 -0.24828 -0.12713 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1PY 1.42176 42 1PZ 0.00000 1.71421 43 16 S 1S 0.00000 0.00000 1.87478 44 1PX 0.00000 0.00000 0.00000 0.83042 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 0.85479 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 0.18490 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 0.07814 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64452 54 1PY 0.00000 0.00000 0.00000 1.47312 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62945 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 0.85258 57 19 H 1S 0.00000 0.82667 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99535 3 1PY 1.00997 4 1PZ 0.94450 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06605 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90025 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00769 15 1PY 0.98693 16 1PZ 1.06011 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 0.98570 24 1PZ 1.05509 25 7 H 1S 0.82641 26 8 H 1S 0.85745 27 9 H 1S 0.83822 28 10 C 1S 1.12811 29 1PX 1.09155 30 1PY 1.17043 31 1PZ 1.13955 32 11 C 1S 1.13724 33 1PX 0.94305 34 1PY 1.02693 35 1PZ 0.99425 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.84887 39 15 O 1S 1.88458 40 1PX 1.62490 41 1PY 1.42176 42 1PZ 1.71421 43 16 S 1S 1.87478 44 1PX 0.83042 45 1PY 0.77143 46 1PZ 0.85479 47 1D 0 0.07087 48 1D+1 0.01594 49 1D-1 0.12719 50 1D+2 0.18490 51 1D-2 0.07814 52 17 O 1S 1.87481 53 1PX 1.64452 54 1PY 1.47312 55 1PZ 1.62945 56 18 H 1S 0.85258 57 19 H 1S 0.82667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243023 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079273 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209060 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 0.826408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529634 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856484 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 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848866 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645451 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 0.826675 Mulliken charges: 1 1 C -0.058292 2 C -0.243023 3 C 0.191565 4 C -0.141925 5 C -0.079273 6 C -0.209060 7 H 0.173592 8 H 0.142547 9 H 0.161785 10 C -0.529634 11 C -0.101465 12 H 0.143516 13 H 0.153603 14 H 0.151134 15 O -0.645451 16 S 1.191537 17 O -0.621900 18 H 0.147420 19 H 0.173325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081239 3 C 0.191565 4 C -0.141925 5 C 0.064243 6 C -0.055457 10 C -0.182717 11 C 0.197089 15 O -0.645451 16 S 1.191537 17 O -0.621900 APT charges: 1 1 C -0.058292 2 C -0.243023 3 C 0.191565 4 C -0.141925 5 C -0.079273 6 C -0.209060 7 H 0.173592 8 H 0.142547 9 H 0.161785 10 C -0.529634 11 C -0.101465 12 H 0.143516 13 H 0.153603 14 H 0.151134 15 O -0.645451 16 S 1.191537 17 O -0.621900 18 H 0.147420 19 H 0.173325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081239 3 C 0.191565 4 C -0.141925 5 C 0.064243 6 C -0.055457 10 C -0.182717 11 C 0.197089 15 O -0.645451 16 S 1.191537 17 O -0.621900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4958 Tot= 2.8933 N-N= 3.410628131766D+02 E-N=-6.107058319826D+02 KE=-3.438851442580D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910243 2 O -1.097432 -1.073350 3 O -1.081535 -0.901455 4 O -1.015896 -1.014805 5 O -0.989763 -1.004418 6 O -0.902933 -0.910538 7 O -0.846323 -0.860952 8 O -0.773032 -0.778208 9 O -0.746396 -0.663243 10 O -0.713354 -0.678524 11 O -0.633003 -0.623532 12 O -0.610604 -0.581178 13 O -0.591270 -0.608798 14 O -0.564095 -0.457039 15 O -0.542229 -0.411865 16 O -0.534580 -0.438535 17 O -0.527144 -0.524048 18 O -0.517155 -0.439439 19 O -0.510291 -0.510869 20 O -0.496221 -0.483937 21 O -0.478660 -0.444145 22 O -0.454124 -0.442669 23 O -0.439604 -0.332757 24 O -0.433488 -0.429649 25 O -0.424429 -0.287678 26 O -0.399857 -0.381528 27 O -0.378273 -0.372098 28 O -0.341874 -0.293118 29 O -0.310616 -0.335637 30 V -0.035468 -0.293175 31 V -0.008137 -0.172473 32 V 0.022672 -0.138767 33 V 0.031838 -0.272286 34 V 0.045124 -0.197312 35 V 0.093211 -0.224259 36 V 0.104190 -0.046690 37 V 0.140926 -0.216699 38 V 0.143112 -0.210921 39 V 0.158661 -0.229719 40 V 0.169285 -0.198195 41 V 0.181687 -0.213878 42 V 0.187311 -0.207649 43 V 0.193703 -0.211950 44 V 0.206814 -0.223419 45 V 0.208167 -0.236796 46 V 0.212828 -0.253345 47 V 0.214349 -0.248322 48 V 0.214704 -0.242256 49 V 0.223194 -0.221078 50 V 0.224977 -0.220832 51 V 0.226759 -0.233532 52 V 0.233130 -0.242233 53 V 0.284565 -0.064575 54 V 0.294003 -0.120917 55 V 0.300044 -0.096024 56 V 0.305194 -0.103163 57 V 0.335972 -0.038827 Total kinetic energy from orbitals=-3.438851442580D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.481 5.270 124.270 19.023 1.582 50.912 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 0.000000574 0.000000432 -0.000000168 2 6 0.000000267 0.000000428 -0.000000111 3 6 0.000000363 0.000000082 0.000000303 4 6 -0.000003180 -0.000002356 0.000001396 5 6 0.000001016 0.000000637 0.000001075 6 6 -0.000000654 -0.000000843 0.000000276 7 1 0.000000106 0.000001000 -0.000000183 8 1 -0.000000293 -0.000000142 0.000000061 9 1 -0.000000310 -0.000000034 0.000000380 10 6 0.000002509 0.000002126 -0.000005027 11 6 0.000010880 -0.000004301 -0.000008636 12 1 -0.000000041 0.000000167 -0.000000284 13 1 0.000000283 -0.000000017 -0.000000277 14 1 -0.000001836 -0.000000127 0.000001470 15 8 -0.000002689 0.000005785 0.000003198 16 16 -0.000003216 -0.000003518 0.000003635 17 8 -0.000000934 0.000000744 0.000001690 18 1 -0.000002708 0.000001321 0.000002264 19 1 -0.000000138 -0.000001384 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010880 RMS 0.000002601 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 0.000012663 RMS 0.000003368 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 --- -0.03915 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40347 0.41842 0.44152 0.46897 Eigenvalues --- 0.49350 0.60787 0.64172 0.67698 0.70872 Eigenvalues --- 0.89983 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70896 0.30529 -0.29618 -0.25694 0.23903 R18 R19 A29 R7 D17 1 -0.17502 0.14843 -0.13240 0.12590 -0.11691 RFO step: Lambda0=3.750603439D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 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 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04795 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97389 -0.00001 0.00000 0.00024 0.00024 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08151 0.00000 0.00000 0.00002 0.00002 4.08153 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 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 2.05360 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 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00001 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 2.11796 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 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A21 1.96301 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A23 1.70427 -0.00001 0.00000 0.00001 0.00001 1.70428 A24 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74808 0.00001 0.00000 0.00010 0.00010 1.74819 A27 2.11822 -0.00001 0.00000 -0.00005 -0.00005 2.11817 A28 1.98696 -0.00001 0.00000 0.00001 0.00001 1.98698 A29 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 D1 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D2 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00780 D5 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00002 -0.00002 3.13267 D7 -3.13792 0.00000 0.00000 -0.00002 -0.00002 -3.13795 D8 -0.00371 0.00000 0.00000 -0.00002 -0.00002 -0.00373 D9 -0.00309 0.00000 0.00000 0.00003 0.00003 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D12 0.12160 0.00000 0.00000 0.00001 0.00001 0.12161 D13 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 -3.03840 0.00000 0.00000 -0.00004 -0.00004 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02152 0.00000 0.00000 -0.00002 -0.00002 -0.02154 D17 -0.04717 0.00000 0.00000 0.00001 0.00001 -0.04716 D18 -2.79855 0.00000 0.00000 -0.00007 -0.00007 -2.79862 D19 -3.06051 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D20 0.47129 0.00000 0.00000 -0.00010 -0.00010 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11819 0.00000 0.00000 0.00001 0.00001 -3.11818 D23 3.05282 0.00000 0.00000 0.00002 0.00002 3.05284 D24 -0.09949 0.00000 0.00000 0.00003 0.00003 -0.09946 D25 -0.37600 0.00000 0.00000 0.00010 0.00010 -0.37590 D26 1.03563 -0.00001 0.00000 -0.00001 -0.00001 1.03562 D27 2.90575 0.00000 0.00000 0.00013 0.00013 2.90588 D28 2.89215 0.00000 0.00000 0.00008 0.00008 2.89224 D29 -1.97940 -0.00001 0.00000 -0.00003 -0.00003 -1.97943 D30 -0.10927 0.00000 0.00000 0.00011 0.00011 -0.10917 D31 -0.02337 0.00000 0.00000 0.00002 0.00002 -0.02336 D32 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D33 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D34 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D35 -0.69739 0.00000 0.00000 0.00011 0.00011 -0.69728 D36 -2.87517 0.00000 0.00000 0.00008 0.00008 -2.87509 D37 1.78168 0.00000 0.00000 -0.00013 -0.00013 1.78155 D38 2.34465 0.00000 0.00000 -0.00014 -0.00014 2.34451 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000240 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy= 3.514376D-10 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) 1.3685 -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) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0337 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6829 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3438 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7946 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.472 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9972 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6476 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2073 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3654 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1577 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3649 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8446 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8439 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2433 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4471 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0878 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4895 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2125 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1768 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1165 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9068 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9671 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1683 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0877 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6862 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2331 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7026 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3453 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3543 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.003 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.659 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9139 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7006 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5434 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.337 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4874 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7083 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4114 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2609 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3392 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1007 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3021 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.258 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.9577 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.735 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 102.0828 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 134.3387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515605 -1.170986 -0.231200 2 6 0 -1.427847 -1.401949 0.541346 3 6 0 -0.489678 -0.335185 0.880691 4 6 0 -0.762750 0.998554 0.352374 5 6 0 -1.935865 1.173634 -0.498350 6 6 0 -2.778609 0.149013 -0.766897 7 1 0 0.909980 -1.627058 1.871113 8 1 0 -3.219627 -1.966268 -0.476606 9 1 0 -1.214893 -2.393861 0.938825 10 6 0 0.678361 -0.620555 1.546218 11 6 0 0.129308 2.021891 0.524650 12 1 0 -2.109965 2.171809 -0.901147 13 1 0 -3.661645 0.279165 -1.388713 14 1 0 0.886599 2.042032 1.300749 15 8 0 1.767182 1.132284 -0.449064 16 16 0 2.065495 -0.279569 -0.289348 17 8 0 1.817164 -1.382068 -1.158803 18 1 0 0.058007 2.949543 -0.030214 19 1 0 1.244964 0.129508 2.085503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457488 1.460583 0.000000 4 C 2.849555 2.498095 1.460324 0.000000 5 C 2.429961 2.823593 2.503946 1.459652 0.000000 6 C 1.448634 2.437528 2.861503 2.457270 1.353582 7 H 4.045041 2.698961 2.146838 3.463875 4.642959 8 H 1.090112 2.136623 3.457645 3.938734 3.392271 9 H 2.134534 1.089600 2.183452 3.472296 3.913093 10 C 3.696432 2.460987 1.374292 2.474587 3.772738 11 C 4.214420 3.761342 2.462867 1.368454 2.455811 12 H 3.433315 3.913798 3.476391 2.182391 1.090371 13 H 2.180867 3.397223 3.948290 3.457238 2.138022 14 H 4.923956 4.218336 2.778803 2.169934 3.457915 15 O 4.867729 4.196601 3.002521 2.657206 3.703606 16 S 4.667385 3.762078 2.810871 3.169286 4.262202 17 O 4.435977 3.663468 3.252233 3.821907 4.588359 18 H 4.862369 4.633565 3.452411 2.150901 2.710817 19 H 4.604376 3.445824 2.162520 2.791038 4.228968 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180179 4.762405 0.000000 9 H 3.438154 2.443815 2.491032 0.000000 10 C 4.230056 1.082706 4.593155 2.664198 0.000000 11 C 3.692120 3.967019 5.303140 4.634359 2.885755 12 H 2.134669 5.588997 4.305260 5.003198 4.643453 13 H 1.087818 5.929579 2.463593 4.306866 5.315916 14 H 4.614372 3.713231 6.007208 4.921829 2.681975 15 O 4.661765 3.705669 5.871120 4.822106 2.870388 16 S 4.886418 2.796164 5.550904 4.091404 2.325879 17 O 4.859931 3.172285 5.116243 3.823237 3.032147 18 H 4.053648 5.028536 5.925145 5.577748 3.951655 19 H 4.932110 1.801028 5.557810 3.705828 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658894 0.000000 13 H 4.590139 2.495503 0.000000 14 H 1.084539 3.720831 5.570227 0.000000 15 O 2.102891 4.039463 5.575205 2.159841 0.000000 16 S 3.115787 4.880371 5.858406 3.050907 1.451836 17 O 4.155696 5.302714 5.729738 4.317384 2.613081 18 H 1.083280 2.462417 4.776217 1.811520 2.529653 19 H 2.694822 4.934229 6.013933 2.098097 2.775302 16 17 18 19 16 S 0.000000 17 O 1.425877 0.000000 18 H 3.811079 4.809491 0.000000 19 H 2.545689 3.624610 3.719909 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 -2.515605 -1.170986 -0.231200 2 6 0 -1.427847 -1.401949 0.541346 3 6 0 -0.489678 -0.335185 0.880691 4 6 0 -0.762750 0.998554 0.352374 5 6 0 -1.935865 1.173634 -0.498350 6 6 0 -2.778609 0.149013 -0.766897 7 1 0 0.909980 -1.627058 1.871113 8 1 0 -3.219627 -1.966268 -0.476606 9 1 0 -1.214893 -2.393861 0.938825 10 6 0 0.678361 -0.620555 1.546218 11 6 0 0.129308 2.021891 0.524650 12 1 0 -2.109965 2.171809 -0.901147 13 1 0 -3.661645 0.279165 -1.388713 14 1 0 0.886599 2.042032 1.300749 15 8 0 1.767182 1.132284 -0.449064 16 16 0 2.065495 -0.279569 -0.289348 17 8 0 1.817164 -1.382068 -1.158803 18 1 0 0.058007 2.949543 -0.030214 19 1 0 1.244964 0.129508 2.085503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575266 0.8107564 0.6888745 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.515605,-1. 170986,-0.2312|C,-1.427847,-1.401949,0.541346|C,-0.489678,-0.335185,0. 880691|C,-0.76275,0.998554,0.352374|C,-1.935865,1.173634,-0.49835|C,-2 .778609,0.149013,-0.766897|H,0.90998,-1.627058,1.871113|H,-3.219627,-1 .966268,-0.476606|H,-1.214893,-2.393861,0.938825|C,0.678361,-0.620555, 1.546218|C,0.129308,2.021891,0.52465|H,-2.109965,2.171809,-0.901147|H, -3.661645,0.279165,-1.388713|H,0.886599,2.042032,1.300749|O,1.767182,1 .132284,-0.449064|S,2.065495,-0.279569,-0.289348|O,1.817164,-1.382068, -1.158803|H,0.058007,2.949543,-0.030214|H,1.244964,0.129508,2.085503|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=9.838e-009|RMSF= 2.601e-006|Dipole=-0.1706143,0.550011,0.9819244|Polar=0.,0.,0.,0.,0.,0 .|PG=C01 [X(C8H8O2S1)]||@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 18:05:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Endo\ENDO Diels-Alder Xylylene TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.515605,-1.170986,-0.2312 C,0,-1.427847,-1.401949,0.541346 C,0,-0.489678,-0.335185,0.880691 C,0,-0.76275,0.998554,0.352374 C,0,-1.935865,1.173634,-0.49835 C,0,-2.778609,0.149013,-0.766897 H,0,0.90998,-1.627058,1.871113 H,0,-3.219627,-1.966268,-0.476606 H,0,-1.214893,-2.393861,0.938825 C,0,0.678361,-0.620555,1.546218 C,0,0.129308,2.021891,0.52465 H,0,-2.109965,2.171809,-0.901147 H,0,-3.661645,0.279165,-1.388713 H,0,0.886599,2.042032,1.300749 O,0,1.767182,1.132284,-0.449064 S,0,2.065495,-0.279569,-0.289348 O,0,1.817164,-1.382068,-1.158803 H,0,0.058007,2.949543,-0.030214 H,0,1.244964,0.129508,2.085503 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) 1.3685 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) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5739 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4495 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0337 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.503 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6829 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8902 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3438 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7946 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.472 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9972 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6476 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2073 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3654 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.1577 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3649 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 113.8446 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4699 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8439 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2433 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4471 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0878 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4895 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7899 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2125 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1768 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1165 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9068 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9671 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1683 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0877 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6862 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2331 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7026 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3453 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3543 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.003 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9554 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.659 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9139 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.7006 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5434 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.337 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4874 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7083 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.4114 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2609 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3392 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1007 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3021 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.258 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -39.9577 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) -164.735 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) 102.0828 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 134.3387 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 -2.515605 -1.170986 -0.231200 2 6 0 -1.427847 -1.401949 0.541346 3 6 0 -0.489678 -0.335185 0.880691 4 6 0 -0.762750 0.998554 0.352374 5 6 0 -1.935865 1.173634 -0.498350 6 6 0 -2.778609 0.149013 -0.766897 7 1 0 0.909980 -1.627058 1.871113 8 1 0 -3.219627 -1.966268 -0.476606 9 1 0 -1.214893 -2.393861 0.938825 10 6 0 0.678361 -0.620555 1.546218 11 6 0 0.129308 2.021891 0.524650 12 1 0 -2.109965 2.171809 -0.901147 13 1 0 -3.661645 0.279165 -1.388713 14 1 0 0.886599 2.042032 1.300749 15 8 0 1.767182 1.132284 -0.449064 16 16 0 2.065495 -0.279569 -0.289348 17 8 0 1.817164 -1.382068 -1.158803 18 1 0 0.058007 2.949543 -0.030214 19 1 0 1.244964 0.129508 2.085503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457488 1.460583 0.000000 4 C 2.849555 2.498095 1.460324 0.000000 5 C 2.429961 2.823593 2.503946 1.459652 0.000000 6 C 1.448634 2.437528 2.861503 2.457270 1.353582 7 H 4.045041 2.698961 2.146838 3.463875 4.642959 8 H 1.090112 2.136623 3.457645 3.938734 3.392271 9 H 2.134534 1.089600 2.183452 3.472296 3.913093 10 C 3.696432 2.460987 1.374292 2.474587 3.772738 11 C 4.214420 3.761342 2.462867 1.368454 2.455811 12 H 3.433315 3.913798 3.476391 2.182391 1.090371 13 H 2.180867 3.397223 3.948290 3.457238 2.138022 14 H 4.923956 4.218336 2.778803 2.169934 3.457915 15 O 4.867729 4.196601 3.002521 2.657206 3.703606 16 S 4.667385 3.762078 2.810871 3.169286 4.262202 17 O 4.435977 3.663468 3.252233 3.821907 4.588359 18 H 4.862369 4.633565 3.452411 2.150901 2.710817 19 H 4.604376 3.445824 2.162520 2.791038 4.228968 6 7 8 9 10 6 C 0.000000 7 H 4.870238 0.000000 8 H 2.180179 4.762405 0.000000 9 H 3.438154 2.443815 2.491032 0.000000 10 C 4.230056 1.082706 4.593155 2.664198 0.000000 11 C 3.692120 3.967019 5.303140 4.634359 2.885755 12 H 2.134669 5.588997 4.305260 5.003198 4.643453 13 H 1.087818 5.929579 2.463593 4.306866 5.315916 14 H 4.614372 3.713231 6.007208 4.921829 2.681975 15 O 4.661765 3.705669 5.871120 4.822106 2.870388 16 S 4.886418 2.796164 5.550904 4.091404 2.325879 17 O 4.859931 3.172285 5.116243 3.823237 3.032147 18 H 4.053648 5.028536 5.925145 5.577748 3.951655 19 H 4.932110 1.801028 5.557810 3.705828 1.083726 11 12 13 14 15 11 C 0.000000 12 H 2.658894 0.000000 13 H 4.590139 2.495503 0.000000 14 H 1.084539 3.720831 5.570227 0.000000 15 O 2.102891 4.039463 5.575205 2.159841 0.000000 16 S 3.115787 4.880371 5.858406 3.050907 1.451836 17 O 4.155696 5.302714 5.729738 4.317384 2.613081 18 H 1.083280 2.462417 4.776217 1.811520 2.529653 19 H 2.694822 4.934229 6.013933 2.098097 2.775302 16 17 18 19 16 S 0.000000 17 O 1.425877 0.000000 18 H 3.811079 4.809491 0.000000 19 H 2.545689 3.624610 3.719909 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 -2.515605 -1.170986 -0.231200 2 6 0 -1.427847 -1.401949 0.541346 3 6 0 -0.489678 -0.335185 0.880691 4 6 0 -0.762750 0.998554 0.352374 5 6 0 -1.935865 1.173634 -0.498350 6 6 0 -2.778609 0.149013 -0.766897 7 1 0 0.909980 -1.627058 1.871113 8 1 0 -3.219627 -1.966268 -0.476606 9 1 0 -1.214893 -2.393861 0.938825 10 6 0 0.678361 -0.620555 1.546218 11 6 0 0.129308 2.021891 0.524650 12 1 0 -2.109965 2.171809 -0.901147 13 1 0 -3.661645 0.279165 -1.388713 14 1 0 0.886599 2.042032 1.300749 15 8 0 1.767182 1.132284 -0.449064 16 16 0 2.065495 -0.279569 -0.289348 17 8 0 1.817164 -1.382068 -1.158803 18 1 0 0.058007 2.949543 -0.030214 19 1 0 1.244964 0.129508 2.085503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575266 0.8107564 0.6888745 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753804145475 -2.212843447199 -0.436904638975 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 -2.698239363485 -2.649299966685 1.022995726081 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 -0.925357178726 -0.633407901810 1.664264840646 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 -1.441388837870 1.886993466293 0.665890399298 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 -3.658254958109 2.217846396962 -0.941744975375 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 -5.250810038156 0.281593086591 -1.449225259183 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 1.719613474115 -3.074693687677 3.535891176630 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 -6.084212699607 -3.715708818060 -0.900654770342 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 -2.295814353439 -4.523741936396 1.774122179655 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 1.281916721810 -1.172678729063 2.921928604686 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 0.244356197046 3.820820381790 0.991444858567 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 -3.987256550700 4.104123732064 -1.702920992523 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 -6.919506279213 0.527544480856 -2.624287204230 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 1.675428784440 3.858881562841 2.458059420573 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 3.339489740398 2.139707233612 -0.848607933190 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 3.903219998214 -0.528308194736 -0.546788434150 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 3.433942719282 -2.611729434398 -2.189820269018 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 0.109616580467 5.573828588923 -0.057096142431 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 2.352641012849 0.244735078231 3.941029562260 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 341.0628131766 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Endo\ENDO Diels-Alder Xylylene TS PM6.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) = -0.540825183538E-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=9.28D-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 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01745 0.28020 -0.16934 0.37492 -0.15797 2 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30299 -0.16230 0.15001 -0.36708 6 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04002 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 9 3 C 1S 0.09724 0.38047 -0.12674 -0.27198 -0.30997 10 1PX 0.03425 -0.03686 0.04714 -0.15042 -0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06817 0.38383 -0.10966 -0.27891 0.29207 14 1PX 0.02353 -0.01062 0.04871 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08855 17 5 C 1S 0.02354 0.30725 -0.15145 0.14487 0.38240 18 1PX 0.01037 0.03228 0.00479 -0.13181 0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27694 -0.16401 0.36625 0.17675 22 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.03502 0.05693 -0.01691 -0.10552 -0.14018 26 8 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 27 9 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 28 10 C 1S 0.09886 0.18262 -0.02664 -0.30867 -0.30687 29 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 30 1PY 0.01571 0.03645 0.01517 -0.05434 0.02753 31 1PZ -0.04586 -0.04854 0.01270 0.04140 0.04128 32 11 C 1S 0.04406 0.20569 -0.00359 -0.33847 0.31397 33 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08909 34 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03169 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 37 13 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 38 14 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 39 15 O 1S 0.39510 0.16915 0.59368 0.15450 0.03066 40 1PX 0.02487 -0.01492 0.04289 0.05876 -0.02199 41 1PY -0.23576 -0.03170 -0.17857 -0.06510 0.01467 42 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 43 16 S 1S 0.62511 -0.05901 0.05843 0.03922 -0.00587 44 1PX -0.12197 -0.02340 -0.01403 0.03444 0.01738 45 1PY 0.01077 0.16721 0.42121 0.08144 -0.00053 46 1PZ -0.18347 0.09979 0.09834 -0.05423 -0.04741 47 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 48 1D+1 0.01121 -0.00766 -0.00701 0.00485 0.00459 49 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 50 1D+2 -0.08189 0.00795 -0.02461 -0.01970 -0.00526 51 1D-2 -0.00390 -0.01389 -0.03385 -0.00482 -0.00161 52 17 O 1S 0.47508 -0.28188 -0.47893 -0.02379 0.05898 53 1PX 0.02954 -0.02664 -0.03267 0.00838 0.00905 54 1PY 0.22482 -0.07528 -0.09054 0.00981 0.01409 55 1PZ 0.14907 -0.05981 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.01078 0.06885 -0.00173 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00804 -0.13945 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30189 0.27569 0.10344 -0.14674 0.19183 2 1PX 0.08464 -0.16802 -0.14115 0.00149 -0.04886 3 1PY -0.14293 0.05062 0.14543 0.10891 -0.12683 4 1PZ 0.09580 -0.12550 -0.13063 -0.02701 0.00519 5 2 C 1S 0.28024 -0.19862 -0.29884 0.04899 -0.12705 6 1PX -0.16265 -0.12118 -0.01989 0.15538 -0.18487 7 1PY -0.05311 -0.07509 0.18804 0.06585 -0.06201 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13618 -0.18339 0.20361 0.16176 -0.13087 10 1PX -0.14825 0.22228 -0.01403 -0.04674 0.09432 11 1PY 0.01979 -0.00032 0.30597 -0.10000 0.13131 12 1PZ -0.08518 0.12751 -0.08085 0.02867 0.05404 13 4 C 1S 0.10887 -0.19992 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17437 0.10163 0.08221 -0.11980 15 1PY 0.14117 0.14448 -0.25720 -0.06329 0.03447 16 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 17 5 C 1S -0.30083 -0.17141 -0.28633 -0.07349 0.10648 18 1PX 0.13935 -0.14440 0.05282 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07633 0.08888 20 1PZ 0.07016 -0.08816 0.08589 -0.08115 0.10134 21 6 C 1S -0.26364 0.30221 0.10913 0.16771 -0.18833 22 1PX -0.03378 -0.11955 -0.06544 -0.05363 0.07108 23 1PY -0.20568 -0.15399 -0.22696 0.06319 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 26 8 H 1S 0.15053 0.18169 0.05572 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33200 0.31791 -0.16510 -0.09025 0.23977 29 1PX 0.02960 0.09549 -0.07813 -0.16669 0.10616 30 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 32 11 C 1S 0.36730 0.27446 -0.15001 0.12076 -0.20912 33 1PX -0.01726 0.09133 -0.02569 0.14435 -0.10422 34 1PY -0.00272 0.05761 -0.17512 0.07431 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02346 -0.07160 36 12 H 1S -0.12568 -0.06555 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 38 14 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16430 39 15 O 1S 0.05733 -0.05198 -0.03153 0.41804 0.29725 40 1PX -0.03522 -0.04909 0.00430 -0.07436 -0.01834 41 1PY 0.03717 0.03396 -0.03245 0.25308 0.15717 42 1PZ 0.00897 0.05785 -0.01114 -0.02187 -0.04157 43 16 S 1S -0.04024 0.03297 -0.00695 -0.41635 -0.31013 44 1PX 0.01674 -0.03053 -0.00519 -0.01562 -0.02092 45 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 46 1PZ -0.05380 0.07898 -0.02597 -0.08777 -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 0.00034 0.01273 -0.00116 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 52 17 O 1S 0.06569 -0.01846 -0.00129 0.40032 0.31364 53 1PX 0.00669 -0.00848 -0.00029 -0.03159 -0.03583 54 1PY 0.00565 -0.00715 0.00759 -0.14191 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 56 18 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13451 57 19 H 1S -0.13516 0.20957 -0.07439 -0.10493 0.18003 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03726 -0.02565 0.18476 0.01429 -0.02108 2 1PX 0.25916 0.12190 -0.10275 -0.04043 -0.13823 3 1PY 0.22779 -0.24828 -0.12713 -0.01215 -0.11630 4 1PZ 0.11134 0.14843 -0.04243 0.07613 -0.02685 5 2 C 1S -0.00621 0.07845 -0.18115 -0.00658 -0.00803 6 1PX -0.11177 -0.19916 -0.05141 -0.07876 0.04877 7 1PY 0.22486 -0.20048 0.18749 0.05287 -0.05405 8 1PZ -0.12767 -0.07265 -0.10219 0.08095 0.08924 9 3 C 1S -0.10236 -0.02697 0.20188 0.05863 0.02354 10 1PX -0.15141 0.08169 0.16005 -0.10873 -0.12604 11 1PY 0.05269 0.27299 -0.03030 0.07566 0.08707 12 1PZ -0.09879 -0.01191 0.05992 0.20844 -0.02676 13 4 C 1S -0.09190 -0.02706 -0.21227 -0.01082 0.06879 14 1PX -0.11645 0.17189 -0.10945 -0.11269 -0.09375 15 1PY -0.15451 -0.16601 -0.14002 0.01969 -0.13598 16 1PZ -0.02314 0.17011 -0.05928 0.21459 0.02853 17 5 C 1S -0.00557 0.08366 0.17286 0.01085 0.01848 18 1PX -0.00723 -0.23844 -0.00777 -0.08594 0.04001 19 1PY -0.27423 0.02785 0.20118 0.05548 0.01575 20 1PZ 0.07678 -0.16295 -0.07575 0.05896 0.05472 21 6 C 1S -0.03859 -0.03063 -0.19098 -0.01700 -0.01867 22 1PX 0.30360 0.01606 0.14046 -0.04012 -0.10130 23 1PY 0.00763 0.30612 -0.03166 0.03910 0.03067 24 1PZ 0.20126 -0.07348 0.09186 0.05559 -0.04726 25 7 H 1S 0.07796 -0.21223 -0.17338 -0.02488 0.06888 26 8 H 1S -0.25527 0.03184 0.21005 0.02027 0.12017 27 9 H 1S -0.17606 0.10698 -0.24343 -0.02849 0.06251 28 10 C 1S 0.06816 -0.05980 -0.02747 0.04063 -0.01657 29 1PX 0.25317 0.06635 -0.26016 -0.09832 0.07590 30 1PY 0.02640 0.32442 0.11955 0.11918 -0.06325 31 1PZ 0.14571 -0.02013 -0.21400 0.22734 0.09510 32 11 C 1S 0.06474 -0.05332 0.01707 0.04892 -0.03256 33 1PX 0.22168 0.17263 0.20518 -0.07226 0.13490 34 1PY 0.15026 -0.20803 0.29067 0.13079 -0.00038 35 1PZ 0.09525 0.21580 -0.00985 0.19775 0.06727 36 12 H 1S -0.18350 0.11601 0.24061 0.03696 -0.00013 37 13 H 1S -0.25329 0.02633 -0.21267 -0.00536 0.07163 38 14 H 1S 0.19353 0.16452 0.10399 0.08803 0.09188 39 15 O 1S 0.01548 -0.02772 0.00329 -0.09498 0.27027 40 1PX -0.02267 -0.07669 -0.04005 0.45800 0.05676 41 1PY 0.06264 -0.00537 0.04541 -0.12522 0.48179 42 1PZ 0.09597 0.13692 0.01596 -0.15936 -0.00979 43 16 S 1S 0.03073 -0.00736 0.01927 -0.00647 0.07336 44 1PX 0.00191 -0.06358 -0.04072 0.39719 0.22152 45 1PY -0.03499 0.00452 -0.02761 0.18224 -0.30994 46 1PZ 0.08731 0.08971 -0.00889 -0.21495 -0.00504 47 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01556 48 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01176 49 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06066 50 1D+2 0.00075 0.00395 0.00908 -0.03260 -0.01039 51 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02735 52 17 O 1S 0.00680 0.05620 -0.05059 0.08532 -0.25813 53 1PX 0.00314 -0.04403 -0.01650 0.29471 0.30338 54 1PY -0.02290 -0.05166 0.05080 0.00584 0.20712 55 1PZ 0.04022 0.00126 0.03780 -0.26845 0.35891 56 18 H 1S 0.07235 -0.22059 0.18060 0.03611 -0.04287 57 19 H 1S 0.18853 0.14151 -0.11889 0.11850 0.02533 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05398 -0.04948 0.00715 2 1PX -0.17870 0.23994 0.09805 0.12996 -0.09952 3 1PY -0.04144 0.11256 0.13241 0.02552 0.33997 4 1PZ -0.10194 0.12754 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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 0.84887 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62490 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 1.42176 42 1PZ 0.00000 1.71421 43 16 S 1S 0.00000 0.00000 1.87478 44 1PX 0.00000 0.00000 0.00000 0.83042 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 0.85479 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 0.18490 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 0.07814 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64452 54 1PY 0.00000 0.00000 0.00000 1.47312 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62945 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 0.85258 57 19 H 1S 0.00000 0.82667 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99535 3 1PY 1.00997 4 1PZ 0.94450 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06605 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90025 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00769 15 1PY 0.98693 16 1PZ 1.06011 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 0.98570 24 1PZ 1.05509 25 7 H 1S 0.82641 26 8 H 1S 0.85745 27 9 H 1S 0.83822 28 10 C 1S 1.12811 29 1PX 1.09155 30 1PY 1.17043 31 1PZ 1.13955 32 11 C 1S 1.13724 33 1PX 0.94305 34 1PY 1.02693 35 1PZ 0.99425 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.84887 39 15 O 1S 1.88458 40 1PX 1.62490 41 1PY 1.42176 42 1PZ 1.71421 43 16 S 1S 1.87478 44 1PX 0.83042 45 1PY 0.77143 46 1PZ 0.85479 47 1D 0 0.07087 48 1D+1 0.01594 49 1D-1 0.12719 50 1D+2 0.18490 51 1D-2 0.07814 52 17 O 1S 1.87481 53 1PX 1.64452 54 1PY 1.47312 55 1PZ 1.62945 56 18 H 1S 0.85258 57 19 H 1S 0.82667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243023 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079273 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209060 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 0.826408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529634 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856484 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 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848866 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645451 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 0.826675 Mulliken charges: 1 1 C -0.058292 2 C -0.243023 3 C 0.191565 4 C -0.141925 5 C -0.079273 6 C -0.209060 7 H 0.173592 8 H 0.142547 9 H 0.161785 10 C -0.529634 11 C -0.101465 12 H 0.143516 13 H 0.153603 14 H 0.151134 15 O -0.645451 16 S 1.191537 17 O -0.621900 18 H 0.147420 19 H 0.173325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081239 3 C 0.191565 4 C -0.141925 5 C 0.064243 6 C -0.055457 10 C -0.182717 11 C 0.197089 15 O -0.645451 16 S 1.191537 17 O -0.621900 APT charges: 1 1 C 0.092213 2 C -0.377301 3 C 0.421811 4 C -0.389342 5 C 0.002298 6 C -0.388867 7 H 0.226164 8 H 0.172865 9 H 0.181020 10 C -0.820303 11 C 0.035457 12 H 0.161264 13 H 0.194632 14 H 0.133642 15 O -0.518868 16 S 1.084107 17 O -0.584867 18 H 0.187663 19 H 0.186401 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265078 2 C -0.196281 3 C 0.421811 4 C -0.389342 5 C 0.163562 6 C -0.194235 10 C -0.407738 11 C 0.356762 15 O -0.518868 16 S 1.084107 17 O -0.584867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4958 Tot= 2.8933 N-N= 3.410628131766D+02 E-N=-6.107058320118D+02 KE=-3.438851441617D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910243 2 O -1.097432 -1.073350 3 O -1.081535 -0.901455 4 O -1.015896 -1.014805 5 O -0.989763 -1.004418 6 O -0.902933 -0.910538 7 O -0.846323 -0.860952 8 O -0.773032 -0.778208 9 O -0.746396 -0.663243 10 O -0.713354 -0.678524 11 O -0.633003 -0.623532 12 O -0.610604 -0.581178 13 O -0.591270 -0.608798 14 O -0.564095 -0.457039 15 O -0.542229 -0.411865 16 O -0.534580 -0.438535 17 O -0.527144 -0.524048 18 O -0.517155 -0.439439 19 O -0.510291 -0.510869 20 O -0.496221 -0.483937 21 O -0.478660 -0.444145 22 O -0.454124 -0.442669 23 O -0.439604 -0.332757 24 O -0.433488 -0.429649 25 O -0.424429 -0.287678 26 O -0.399857 -0.381528 27 O -0.378273 -0.372098 28 O -0.341874 -0.293118 29 O -0.310616 -0.335637 30 V -0.035468 -0.293175 31 V -0.008137 -0.172473 32 V 0.022672 -0.138767 33 V 0.031838 -0.272286 34 V 0.045124 -0.197312 35 V 0.093211 -0.224259 36 V 0.104190 -0.046690 37 V 0.140926 -0.216699 38 V 0.143112 -0.210921 39 V 0.158661 -0.229719 40 V 0.169285 -0.198195 41 V 0.181687 -0.213878 42 V 0.187311 -0.207649 43 V 0.193703 -0.211950 44 V 0.206814 -0.223419 45 V 0.208167 -0.236796 46 V 0.212828 -0.253345 47 V 0.214349 -0.248322 48 V 0.214704 -0.242256 49 V 0.223194 -0.221078 50 V 0.224977 -0.220832 51 V 0.226759 -0.233532 52 V 0.233130 -0.242234 53 V 0.284565 -0.064575 54 V 0.294003 -0.120917 55 V 0.300044 -0.096024 56 V 0.305194 -0.103163 57 V 0.335972 -0.038827 Total kinetic energy from orbitals=-3.438851441617D+01 Exact polarizability: 132.271 0.511 127.162 18.900 -2.747 59.996 Approx polarizability: 99.481 5.270 124.270 19.023 1.582 50.912 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 --- -333.7118 -1.1782 -0.4176 -0.0144 0.8409 1.0275 Low frequencies --- 2.0273 63.4835 84.1363 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2417919 16.0767401 44.7116470 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 -- -333.7118 63.4835 84.1363 Red. masses -- 7.0661 7.4404 5.2911 Frc consts -- 0.4636 0.0177 0.0221 IR Inten -- 32.7245 1.6158 0.0351 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 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 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 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 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 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1597 176.7927 224.0325 Red. masses -- 6.5568 8.9254 4.8687 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6433 1.3584 19.2497 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 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 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 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 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 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7084 295.1957 304.7461 Red. masses -- 3.9087 14.1858 9.0934 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1963 60.1739 71.0914 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 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 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 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 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 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7957 420.3219 434.7411 Red. masses -- 2.7520 2.6373 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2896 2.7078 9.3371 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 0.01 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 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 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 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 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 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0626 490.1064 558.0300 Red. masses -- 2.8209 4.8934 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1159 0.6702 1.6890 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 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 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 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 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 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.9130 711.1006 747.8284 Red. masses -- 1.1929 2.2599 1.1284 Frc consts -- 0.3473 0.6733 0.3718 IR Inten -- 23.6185 0.2198 5.8778 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 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 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 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 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 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5983 821.9269 853.9932 Red. masses -- 1.2638 5.8128 2.9230 Frc consts -- 0.4917 2.3137 1.2560 IR Inten -- 41.4943 3.1833 32.7109 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 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 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 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 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 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0636 898.2526 948.7424 Red. masses -- 2.8815 1.9726 1.5130 Frc consts -- 1.3571 0.9378 0.8024 IR Inten -- 59.6020 43.7720 4.0246 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 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 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 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 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 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9975 962.0445 985.2731 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9145 2.9368 2.9925 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 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 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 0.22 -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 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -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 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4645 1054.7900 1106.2013 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2502 6.1909 5.2008 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 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 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 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 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 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2170 1185.7363 1194.5099 Red. masses -- 1.3588 13.4960 1.0618 Frc consts -- 1.0907 11.1798 0.8926 IR Inten -- 6.2856 185.3865 2.8596 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 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 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 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 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 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7809 1307.3464 1322.7577 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4059 25.6538 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 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 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 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 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 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2646 1382.5829 1446.7355 Red. masses -- 1.8926 1.9372 6.5338 Frc consts -- 2.0603 2.1818 8.0573 IR Inten -- 5.7083 10.9886 22.7744 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 -0.17 -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 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 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 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 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 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.1869 1650.0814 1661.8204 Red. masses -- 8.4131 9.6650 9.8386 Frc consts -- 12.2990 15.5047 16.0085 IR Inten -- 116.1965 76.1839 9.7688 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 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 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 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 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 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5381 2708.0612 2717.0903 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7360 4.7625 IR Inten -- 37.1754 39.7838 50.7816 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 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 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 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 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 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2761 2747.3640 2756.1463 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8464 53.2053 80.5768 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 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 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 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 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 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7753 2765.5188 2775.8956 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2839 203.2232 125.3597 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 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 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 -0.22 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 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 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - 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 -- 1088.815842225.996972619.84016 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): 1.65753 0.81076 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.3 (Joules/Mol) 82.82966 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.05 165.69 254.36 322.33 (Kelvin) 349.20 424.72 438.46 501.84 604.75 625.49 644.66 705.15 802.88 1011.33 1023.11 1075.96 1169.15 1182.57 1228.70 1286.36 1292.38 1365.03 1379.78 1384.17 1417.59 1492.68 1517.61 1591.57 1679.36 1706.01 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.53 2266.34 2374.10 2390.99 2497.05 3896.29 3909.28 3948.40 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.272 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 27.777 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 0.720755D-44 -44.142212 -101.641200 Total V=0 0.373487D+17 16.572275 38.159074 Vib (Bot) 0.933362D-58 -58.029950 -133.618898 Vib (Bot) 1 0.325150D+01 0.512084 1.179117 Vib (Bot) 2 0.244613D+01 0.388480 0.894508 Vib (Bot) 3 0.177651D+01 0.249567 0.574650 Vib (Bot) 4 0.113733D+01 0.055886 0.128681 Vib (Bot) 5 0.881420D+00 -0.054817 -0.126220 Vib (Bot) 6 0.806885D+00 -0.093188 -0.214574 Vib (Bot) 7 0.645971D+00 -0.189787 -0.437001 Vib (Bot) 8 0.622373D+00 -0.205949 -0.474216 Vib (Bot) 9 0.529375D+00 -0.276237 -0.636059 Vib (Bot) 10 0.417647D+00 -0.379191 -0.873119 Vib (Bot) 11 0.399301D+00 -0.398700 -0.918040 Vib (Bot) 12 0.383332D+00 -0.416425 -0.958854 Vib (Bot) 13 0.338275D+00 -0.470731 -1.083897 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276350 Vib (V=0) 0.483657D+03 2.684538 6.181376 Vib (V=0) 1 0.378972D+01 0.578607 1.332293 Vib (V=0) 2 0.299671D+01 0.476645 1.097515 Vib (V=0) 3 0.234553D+01 0.370241 0.852512 Vib (V=0) 4 0.174238D+01 0.241144 0.555253 Vib (V=0) 5 0.151336D+01 0.179943 0.414334 Vib (V=0) 6 0.144924D+01 0.161141 0.371042 Vib (V=0) 7 0.131687D+01 0.119543 0.275259 Vib (V=0) 8 0.129834D+01 0.113389 0.261087 Vib (V=0) 9 0.122817D+01 0.089260 0.205529 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113988D+01 0.056858 0.130919 Vib (V=0) 12 0.113003D+01 0.053092 0.122248 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 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 0.902035D+06 5.955223 13.712408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000575 0.000000430 -0.000000167 2 6 0.000000265 0.000000426 -0.000000112 3 6 0.000000366 0.000000086 0.000000302 4 6 -0.000003176 -0.000002355 0.000001398 5 6 0.000001011 0.000000637 0.000001073 6 6 -0.000000652 -0.000000840 0.000000275 7 1 0.000000106 0.000001000 -0.000000183 8 1 -0.000000293 -0.000000142 0.000000062 9 1 -0.000000310 -0.000000035 0.000000381 10 6 0.000002509 0.000002126 -0.000005027 11 6 0.000010879 -0.000004303 -0.000008637 12 1 -0.000000041 0.000000166 -0.000000284 13 1 0.000000283 -0.000000017 -0.000000277 14 1 -0.000001834 -0.000000128 0.000001469 15 8 -0.000002691 0.000005785 0.000003194 16 16 -0.000003211 -0.000003516 0.000003640 17 8 -0.000000938 0.000000742 0.000001689 18 1 -0.000002710 0.000001322 0.000002264 19 1 -0.000000138 -0.000001384 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010879 RMS 0.000002601 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 0.000012664 RMS 0.000003368 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 --- -0.03915 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40347 0.41842 0.44152 0.46897 Eigenvalues --- 0.49350 0.60787 0.64172 0.67698 0.70872 Eigenvalues --- 0.89983 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70896 0.30529 -0.29618 -0.25694 0.23903 R18 R19 A29 R7 D17 1 -0.17502 0.14843 -0.13240 0.12590 -0.11691 Angle between quadratic step and forces= 92.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 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 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04795 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97389 -0.00001 0.00000 0.00024 0.00024 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08151 0.00000 0.00000 0.00002 0.00002 4.08153 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 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 2.05360 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 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00001 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 2.11796 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 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A20 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A21 1.96301 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A23 1.70427 -0.00001 0.00000 0.00001 0.00001 1.70428 A24 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74808 0.00001 0.00000 0.00011 0.00011 1.74819 A27 2.11822 -0.00001 0.00000 -0.00005 -0.00005 2.11817 A28 1.98696 -0.00001 0.00000 0.00001 0.00001 1.98698 A29 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 D1 0.01473 0.00000 0.00000 -0.00001 -0.00001 0.01472 D2 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00780 D5 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00002 -0.00002 3.13267 D7 -3.13792 0.00000 0.00000 -0.00002 -0.00002 -3.13795 D8 -0.00371 0.00000 0.00000 -0.00002 -0.00002 -0.00373 D9 -0.00309 0.00000 0.00000 0.00003 0.00003 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D12 0.12160 0.00000 0.00000 0.00001 0.00001 0.12161 D13 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 -3.03840 0.00000 0.00000 -0.00004 -0.00004 -3.03844 D15 2.99649 0.00000 0.00000 0.00000 0.00000 2.99649 D16 -0.02152 0.00000 0.00000 -0.00002 -0.00002 -0.02154 D17 -0.04717 0.00000 0.00000 0.00001 0.00001 -0.04716 D18 -2.79855 0.00000 0.00000 -0.00007 -0.00007 -2.79862 D19 -3.06051 0.00000 0.00000 -0.00001 -0.00001 -3.06052 D20 0.47129 0.00000 0.00000 -0.00010 -0.00010 0.47120 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11819 0.00000 0.00000 0.00001 0.00001 -3.11818 D23 3.05282 0.00000 0.00000 0.00002 0.00002 3.05284 D24 -0.09949 0.00000 0.00000 0.00003 0.00003 -0.09946 D25 -0.37600 0.00000 0.00000 0.00010 0.00010 -0.37590 D26 1.03563 -0.00001 0.00000 -0.00001 -0.00001 1.03562 D27 2.90575 0.00000 0.00000 0.00013 0.00013 2.90588 D28 2.89215 0.00000 0.00000 0.00008 0.00008 2.89224 D29 -1.97940 -0.00001 0.00000 -0.00003 -0.00003 -1.97943 D30 -0.10927 0.00000 0.00000 0.00011 0.00011 -0.10917 D31 -0.02337 0.00000 0.00000 0.00002 0.00002 -0.02336 D32 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D33 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D34 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D35 -0.69739 0.00000 0.00000 0.00011 0.00011 -0.69728 D36 -2.87517 0.00000 0.00000 0.00008 0.00008 -2.87509 D37 1.78168 0.00000 0.00000 -0.00013 -0.00013 1.78155 D38 2.34465 0.00000 0.00000 -0.00014 -0.00014 2.34451 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000240 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy= 3.507650D-10 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) 1.3685 -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) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0337 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.503 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6829 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3438 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7946 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.472 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9972 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6476 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2073 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3654 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1577 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3649 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8446 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8439 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2433 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4471 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0878 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4895 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2125 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1768 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1165 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9068 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9671 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1683 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0877 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6862 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2331 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7026 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3453 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3543 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.003 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.659 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9139 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7006 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5434 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.337 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4874 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7083 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4114 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2609 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3392 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1007 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3021 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.258 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -39.9577 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) -164.735 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) 102.0828 -DE/DX = 0.0 ! ! 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. 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 Mon Mar 05 18:06:03 2018.