Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8484. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\E x1_TS_opt_ts_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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 -0.78824 1.31742 0.50854 C -0.09419 -1.46939 0.52779 C -1.04937 -0.97793 -0.29518 C -1.39535 0.42701 -0.3055 H -0.93598 2.38384 0.41023 H 0.25629 -2.49074 0.45365 H -1.48092 -1.59234 -1.08558 H -2.06427 0.75765 -1.10104 H 0.19883 -0.9815 1.45187 H -0.27607 1.03926 1.42212 C 1.63257 -0.3474 -0.24647 C 1.35176 0.97351 -0.25358 H 2.19303 -0.81496 0.55385 H 1.63819 1.63487 0.55268 H 1.53865 -0.95955 -1.13567 H 0.98917 1.48414 -1.13577 Add virtual bond connecting atoms C11 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.37D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.34D+00. Add virtual bond connecting atoms C12 and H10 Dist= 4.42D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3506 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0837 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2975 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3532 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0824 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.447 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3113 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.1934 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3371 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3505 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 122.2827 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 123.4603 calculate D2E/DX2 analytically ! ! A3 A(4,1,12) 96.8965 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 113.2323 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 104.1687 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.9794 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 123.0345 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 98.9038 calculate D2E/DX2 analytically ! ! A9 A(6,2,9) 113.2732 calculate D2E/DX2 analytically ! ! A10 A(6,2,11) 101.7114 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 121.7186 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 121.0426 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 116.5768 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 121.8944 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 121.0272 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 116.4992 calculate D2E/DX2 analytically ! ! A17 A(2,9,13) 86.0435 calculate D2E/DX2 analytically ! ! A18 A(2,11,12) 109.7239 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 85.7535 calculate D2E/DX2 analytically ! ! A20 A(2,11,15) 86.1392 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 98.2349 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 113.2177 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 122.2558 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 122.0197 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 114.0359 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 109.7757 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 84.7131 calculate D2E/DX2 analytically ! ! A28 A(1,12,16) 83.5502 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 99.7045 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 68.4523 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 109.7515 calculate D2E/DX2 analytically ! ! A32 A(11,12,14) 122.628 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 122.3869 calculate D2E/DX2 analytically ! ! A34 A(14,12,16) 114.0835 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 170.9906 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.0244 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) -21.3784 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,8) 167.6553 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,3) 59.395 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,8) -111.5713 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,11) -50.9271 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,14) -173.7574 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,16) 71.2259 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) -176.7586 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,14) 60.4111 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,16) -54.6056 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) -172.1211 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -1.7664 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,4) 23.8013 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,7) -165.8441 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -62.2423 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) 108.1124 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,13) -118.7919 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,13) 75.8817 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,12) 53.1726 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,13) 175.9859 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,15) -69.5344 calculate D2E/DX2 analytically ! ! D24 D(6,2,11,12) 178.6193 calculate D2E/DX2 analytically ! ! D25 D(6,2,11,13) -58.5673 calculate D2E/DX2 analytically ! ! D26 D(6,2,11,15) 55.9123 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,1) -0.3121 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) 171.0409 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -171.0754 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 0.2776 calculate D2E/DX2 analytically ! ! D31 D(2,9,11,13) -121.3383 calculate D2E/DX2 analytically ! ! D32 D(2,11,12,1) -1.0819 calculate D2E/DX2 analytically ! ! D33 D(2,11,12,10) 24.9068 calculate D2E/DX2 analytically ! ! D34 D(2,11,12,14) 95.4594 calculate D2E/DX2 analytically ! ! D35 D(2,11,12,16) -96.0555 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,1) -27.1206 calculate D2E/DX2 analytically ! ! D37 D(9,11,12,10) -1.1319 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,14) 69.4207 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,16) -122.0942 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,1) -98.7389 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) -72.7502 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,14) -2.1976 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 166.2875 calculate D2E/DX2 analytically ! ! D44 D(15,11,12,1) 96.9565 calculate D2E/DX2 analytically ! ! D45 D(15,11,12,10) 122.9453 calculate D2E/DX2 analytically ! ! D46 D(15,11,12,14) -166.5021 calculate D2E/DX2 analytically ! ! D47 D(15,11,12,16) 1.983 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 -0.788242 1.317421 0.508538 2 6 0 -0.094188 -1.469386 0.527794 3 6 0 -1.049373 -0.977934 -0.295177 4 6 0 -1.395348 0.427010 -0.305504 5 1 0 -0.935981 2.383839 0.410229 6 1 0 0.256293 -2.490735 0.453651 7 1 0 -1.480921 -1.592335 -1.085579 8 1 0 -2.064265 0.757649 -1.101043 9 1 0 0.198830 -0.981497 1.451871 10 1 0 -0.276065 1.039256 1.422118 11 6 0 1.632566 -0.347404 -0.246465 12 6 0 1.351763 0.973514 -0.253576 13 1 0 2.193034 -0.814961 0.553853 14 1 0 1.638194 1.634868 0.552679 15 1 0 1.538647 -0.959546 -1.135665 16 1 0 0.989171 1.484135 -1.135769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871998 0.000000 3 C 2.445977 1.353213 0.000000 4 C 1.350583 2.446164 1.446953 0.000000 5 H 1.081082 3.945856 3.436855 2.133652 0.000000 6 H 3.949192 1.082353 2.134028 3.437655 5.018453 7 H 3.389350 2.130990 1.090164 2.166470 4.283032 8 H 2.128927 3.390280 2.166027 1.090713 2.490273 9 H 2.673801 1.085271 2.147138 2.759287 3.701122 10 H 1.083665 2.669490 2.759740 2.147631 1.807571 11 C 3.033477 2.200000 2.755492 3.125934 3.806359 12 C 2.297545 2.944329 3.094404 2.801425 2.768289 13 H 3.665667 2.379146 3.355684 3.893260 4.477017 14 H 2.447512 3.555019 3.842995 3.376059 2.684702 15 H 3.647245 2.386039 2.721141 3.349632 4.437544 16 H 2.427084 3.558707 3.305154 2.737295 2.627886 6 7 8 9 10 6 H 0.000000 7 H 2.488828 0.000000 8 H 4.284164 2.421354 0.000000 9 H 1.810399 3.103762 3.829308 0.000000 10 H 3.698942 3.829555 3.105367 2.076019 0.000000 11 C 2.641620 3.456554 3.951962 2.311281 2.889614 12 C 3.701519 3.911510 3.526194 2.838991 2.337113 13 H 2.563050 4.097559 4.830774 2.193404 3.207562 14 H 4.352018 4.777824 4.148796 3.118602 2.185192 15 H 2.552430 3.085567 3.991357 2.913921 3.718957 16 H 4.343151 3.945699 3.138863 3.660582 2.888170 11 12 13 14 15 11 C 0.000000 12 C 1.350454 0.000000 13 H 1.083163 2.135023 0.000000 14 H 2.137303 1.081425 2.511874 0.000000 15 H 1.083612 2.133009 1.817580 3.096998 0.000000 16 H 2.135264 1.081883 3.096765 1.815161 2.504696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.788242 -1.317421 0.508538 2 6 0 0.094189 1.469386 0.527794 3 6 0 1.049373 0.977934 -0.295177 4 6 0 1.395348 -0.427011 -0.305504 5 1 0 0.935980 -2.383839 0.410229 6 1 0 -0.256292 2.490735 0.453651 7 1 0 1.480922 1.592334 -1.085579 8 1 0 2.064265 -0.757650 -1.101043 9 1 0 -0.198830 0.981497 1.451871 10 1 0 0.276065 -1.039256 1.422118 11 6 0 -1.632566 0.347405 -0.246465 12 6 0 -1.351763 -0.973514 -0.253576 13 1 0 -2.193034 0.814962 0.553853 14 1 0 -1.638194 -1.634867 0.552679 15 1 0 -1.538647 0.959547 -1.135665 16 1 0 -0.989171 -1.484135 -1.135769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209401 3.6914078 2.3673329 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.489560857910 -2.489565443720 0.960997342760 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 0.177990682844 2.776737021364 0.997385909175 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 1.983028420532 1.848026714768 -0.557803896132 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 2.636825508693 -0.806932901528 -0.577319097906 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 H5 Shell 5 S 6 bf 17 - 17 1.768746415820 -4.504803502662 0.775220256363 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 H6 Shell 6 S 6 bf 18 - 18 -0.484321759913 4.706807144637 0.857275944505 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 H7 Shell 7 S 6 bf 19 - 19 2.798536351972 3.009076060816 -2.051447211017 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 20 - 20 3.900895230009 -1.431750493962 -2.080669935936 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 21 - 21 -0.375733405405 1.854760618046 2.743638364874 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 H10 Shell 10 S 6 bf 22 - 22 0.521686776650 -1.963909441980 2.687413343242 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 C11 Shell 11 SP 6 bf 23 - 26 -3.085102203273 0.656499434593 -0.465751556747 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 C12 Shell 12 SP 6 bf 27 - 30 -2.554462292180 -1.839674011418 -0.479189399278 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 H13 Shell 13 S 6 bf 31 - 31 -4.144232926456 1.540054479394 1.046630282472 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 32 - 32 -3.095738866829 -3.089451762646 1.044411743992 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 H15 Shell 15 S 6 bf 33 - 33 -2.907620617817 1.813280108153 -2.146096034109 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 H16 Shell 16 S 6 bf 34 - 34 -1.869263045182 -2.804608094145 -2.146292565626 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2750141538 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.104974457916 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.38D-03 Max=2.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.00D-04 Max=4.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.64D-05 Max=6.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.14D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.27D-06 Max=1.57D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.08D-07 Max=2.68D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=5.35D-08 Max=3.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.88D-09 Max=7.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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) Virtual (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 -- -1.05736 -0.96015 -0.93446 -0.80538 -0.75251 Alpha occ. eigenvalues -- -0.66208 -0.62065 -0.58846 -0.53864 -0.51669 Alpha occ. eigenvalues -- -0.50868 -0.46043 -0.45291 -0.43909 -0.42932 Alpha occ. eigenvalues -- -0.34298 -0.33277 Alpha virt. eigenvalues -- 0.01568 0.04102 0.09026 0.17434 0.19491 Alpha virt. eigenvalues -- 0.20972 0.21613 0.21718 0.21995 0.22090 Alpha virt. eigenvalues -- 0.22905 0.23569 0.23768 0.23837 0.24652 Alpha virt. eigenvalues -- 0.24689 0.24894 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05736 -0.96015 -0.93446 -0.80538 -0.75251 1 1 C 1S 0.34435 -0.16198 -0.46039 0.36466 0.01427 2 1PX 0.01651 -0.09090 -0.04833 -0.04791 0.13615 3 1PY 0.10827 -0.06719 -0.01139 -0.10133 0.05636 4 1PZ -0.06166 0.05080 0.06554 0.11839 -0.07072 5 2 C 1S 0.36044 -0.05867 0.47576 0.35645 -0.03833 6 1PX 0.06228 -0.10870 0.06850 -0.09381 -0.15132 7 1PY -0.08708 0.01673 0.01571 0.06630 -0.00661 8 1PZ -0.06471 0.03470 -0.07121 0.12553 0.05409 9 3 C 1S 0.42397 -0.25588 0.32551 -0.28760 -0.15866 10 1PX -0.07247 -0.03595 -0.12586 -0.19002 0.01359 11 1PY -0.07386 0.06808 0.17854 0.15902 -0.10888 12 1PZ 0.06561 -0.01007 0.07444 0.18604 -0.01769 13 4 C 1S 0.41783 -0.31761 -0.28052 -0.27522 0.17456 14 1PX -0.09554 0.00807 0.02989 -0.09280 0.05069 15 1PY 0.03614 -0.03082 0.22644 -0.23992 -0.09159 16 1PZ 0.06488 -0.02571 -0.07003 0.18452 -0.00643 17 5 H 1S 0.11704 -0.05031 -0.21597 0.21657 -0.01669 18 6 H 1S 0.12511 -0.00169 0.22084 0.21382 0.01155 19 7 H 1S 0.14170 -0.10227 0.14664 -0.19965 -0.09764 20 8 H 1S 0.13914 -0.12949 -0.12707 -0.19293 0.11681 21 9 H 1S 0.16653 0.00790 0.16863 0.23341 0.03880 22 10 H 1S 0.16026 -0.02964 -0.17071 0.23363 -0.06471 23 11 C 1S 0.27644 0.52398 0.03625 -0.09634 0.41160 24 1PX 0.05575 0.00096 0.01408 0.02456 -0.08654 25 1PY -0.05207 -0.14993 0.09573 0.09236 0.27875 26 1PZ 0.01197 -0.00171 0.01056 0.05608 0.00081 27 12 C 1S 0.26806 0.50337 -0.15497 -0.12613 -0.40996 28 1PX 0.02585 -0.06568 -0.03033 0.05376 -0.04703 29 1PY 0.07525 0.15121 0.04586 -0.05417 0.28955 30 1PZ 0.01155 -0.00117 -0.00627 0.05190 -0.00367 31 13 H 1S 0.11502 0.21318 0.04444 0.00345 0.29433 32 14 H 1S 0.11043 0.19789 -0.09137 -0.01723 -0.29565 33 15 H 1S 0.11998 0.20080 0.04854 -0.03889 0.27821 34 16 H 1S 0.11554 0.18541 -0.09354 -0.05639 -0.27800 6 7 8 9 10 O O O O O Eigenvalues -- -0.66208 -0.62065 -0.58846 -0.53864 -0.51669 1 1 C 1S 0.24443 0.05619 -0.00248 -0.00309 0.01909 2 1PX -0.12754 0.11486 -0.05605 -0.24104 0.01050 3 1PY -0.16619 -0.32971 -0.11960 -0.10519 -0.19725 4 1PZ 0.24490 -0.15752 0.14546 0.29066 0.13074 5 2 C 1S -0.24200 0.06653 -0.01277 -0.00330 0.04822 6 1PX 0.18029 -0.05640 -0.09868 -0.26459 0.02112 7 1PY -0.07232 0.35621 0.07383 -0.00270 -0.07174 8 1PZ -0.25992 -0.14336 0.14379 0.28735 0.18437 9 3 C 1S 0.28026 -0.01037 0.02903 -0.01926 0.00191 10 1PX 0.02941 0.04924 0.19328 0.21963 0.09121 11 1PY 0.17429 0.32745 0.01098 -0.23387 0.01192 12 1PZ -0.12510 -0.22591 -0.14606 -0.19813 0.00514 13 4 C 1S -0.27952 -0.00046 0.01614 -0.01247 -0.02757 14 1PX -0.10485 0.19847 0.16649 0.08265 0.16797 15 1PY 0.12862 -0.26777 0.08686 0.30931 0.04528 16 1PZ 0.11657 -0.23577 -0.13825 -0.19090 -0.11650 17 5 H 1S 0.19975 0.25777 0.06529 0.03743 0.14059 18 6 H 1S -0.18838 0.26937 0.05680 0.05154 -0.04432 19 7 H 1S 0.25926 0.23517 0.14312 0.06540 0.03273 20 8 H 1S -0.25108 0.24490 0.12885 0.06734 0.11471 21 9 H 1S -0.24820 -0.14870 0.09573 0.22764 0.15300 22 10 H 1S 0.23911 -0.15536 0.10201 0.23708 0.05481 23 11 C 1S 0.14402 0.00564 -0.00383 -0.02444 0.01182 24 1PX -0.04199 -0.01502 -0.19220 0.07604 0.19237 25 1PY 0.08763 0.05710 -0.00011 0.23341 -0.51067 26 1PZ -0.05300 -0.12834 0.44327 -0.20113 -0.03605 27 12 C 1S -0.13887 0.02763 -0.00496 -0.02452 0.00586 28 1PX -0.00243 0.00856 -0.17170 0.16790 -0.04034 29 1PY 0.10216 -0.07143 -0.08108 -0.17925 0.54407 30 1PZ 0.02492 -0.12964 0.44096 -0.20840 -0.05428 31 13 H 1S 0.06978 -0.03535 0.28422 -0.05459 -0.24536 32 14 H 1S -0.08227 -0.02145 0.28103 -0.05684 -0.25912 33 15 H 1S 0.12675 0.09944 -0.24873 0.19681 -0.17832 34 16 H 1S -0.11121 0.11293 -0.24767 0.20147 -0.16482 11 12 13 14 15 O O O O O Eigenvalues -- -0.50868 -0.46043 -0.45291 -0.43909 -0.42932 1 1 C 1S 0.05795 0.04007 0.00032 -0.00601 -0.00040 2 1PX -0.03663 0.15920 0.27507 -0.10888 -0.12771 3 1PY 0.45683 -0.03241 0.08467 0.30071 0.05625 4 1PZ 0.11612 -0.30300 0.25288 0.06135 0.19167 5 2 C 1S -0.03939 -0.04087 0.00194 -0.00682 -0.00009 6 1PX -0.18136 -0.09263 0.31475 0.02616 0.09403 7 1PY 0.45226 -0.09935 0.06015 -0.33115 0.08566 8 1PZ -0.02301 0.32291 0.23321 0.06722 -0.18804 9 3 C 1S -0.05525 0.07852 0.01872 -0.05017 -0.02150 10 1PX 0.18410 0.24062 0.29095 -0.09419 -0.10555 11 1PY 0.06232 0.08191 0.18391 0.41178 0.00341 12 1PZ -0.22963 -0.20188 0.29903 -0.16713 0.12185 13 4 C 1S 0.04888 -0.07488 0.02278 -0.05172 0.01951 14 1PX -0.11593 -0.22057 0.36472 0.10236 0.10232 15 1PY -0.02104 -0.04351 -0.02567 -0.40828 0.01653 16 1PZ 0.21349 0.23203 0.26355 -0.15529 -0.12759 17 5 H 1S -0.31460 0.08761 -0.05474 -0.26769 -0.07401 18 6 H 1S 0.33788 -0.09156 -0.04791 -0.27556 0.05122 19 7 H 1S 0.17150 0.27954 0.01496 0.23730 -0.12602 20 8 H 1S -0.13396 -0.28059 0.04766 0.22316 0.14437 21 9 H 1S -0.12783 0.23847 0.05997 0.18396 -0.15634 22 10 H 1S 0.17994 -0.23676 0.07412 0.17125 0.16572 23 11 C 1S -0.00893 -0.00499 0.02270 -0.00367 0.00482 24 1PX 0.04639 -0.10315 -0.30631 0.13350 -0.16739 25 1PY -0.15099 -0.01933 -0.00097 0.08288 -0.03507 26 1PZ -0.03974 0.21965 -0.19787 0.01527 0.40120 27 12 C 1S 0.01401 0.00742 0.02194 -0.00982 -0.00492 28 1PX -0.01046 0.07163 -0.27763 0.14282 0.16432 29 1PY 0.15794 -0.00009 -0.12004 -0.02189 0.04246 30 1PZ 0.01930 -0.24875 -0.16152 0.04183 -0.40105 31 13 H 1S -0.08911 0.17343 0.01699 -0.01607 0.30602 32 14 H 1S -0.05178 -0.16992 0.03085 0.00522 -0.30574 33 15 H 1S -0.03361 -0.16754 0.10022 0.03433 -0.29664 34 16 H 1S -0.07072 0.18724 0.06733 0.01284 0.29432 16 17 18 19 20 O O V V V Eigenvalues -- -0.34298 -0.33277 0.01568 0.04102 0.09026 1 1 C 1S -0.05680 0.00427 -0.04403 0.00878 -0.02575 2 1PX 0.37018 -0.34437 0.47111 0.15537 0.33535 3 1PY -0.04036 -0.00845 0.00351 0.01357 0.00760 4 1PZ 0.16582 -0.24578 0.29780 0.11319 0.19070 5 2 C 1S -0.02349 -0.06440 -0.04905 -0.01898 0.03530 6 1PX -0.14327 0.39925 0.43336 -0.02144 -0.32963 7 1PY -0.04522 0.23621 0.21237 0.00097 -0.15803 8 1PZ -0.14702 0.24017 0.30251 -0.02195 -0.20371 9 3 C 1S 0.00492 0.00335 -0.00680 0.01360 0.04863 10 1PX 0.09867 0.36849 -0.30904 0.24560 0.33667 11 1PY 0.00604 0.11932 -0.11986 0.05333 0.08150 12 1PZ 0.05576 0.34891 -0.26633 0.19130 0.30082 13 4 C 1S 0.00354 0.00192 -0.00430 -0.01426 -0.04649 14 1PX 0.38115 -0.09996 -0.27145 -0.31932 -0.32967 15 1PY 0.07497 0.00084 -0.02023 -0.07087 -0.08184 16 1PZ 0.34002 -0.11188 -0.22156 -0.25610 -0.29287 17 5 H 1S 0.03697 -0.01176 0.00449 -0.00418 -0.01591 18 6 H 1S 0.00020 0.03304 0.00732 -0.00259 0.01690 19 7 H 1S 0.00645 -0.03925 -0.02117 -0.01029 -0.00354 20 8 H 1S -0.03512 0.02343 -0.02190 0.00312 0.00579 21 9 H 1S -0.06736 -0.05789 0.02157 -0.05226 -0.01227 22 10 H 1S -0.07836 -0.02820 0.00501 0.04833 0.01232 23 11 C 1S 0.03008 0.06854 0.01775 0.04862 -0.04128 24 1PX 0.48848 0.16507 0.02724 0.53045 -0.32338 25 1PY 0.15608 0.10396 0.02439 0.16453 -0.10307 26 1PZ 0.21235 0.04557 0.01711 0.21772 -0.13862 27 12 C 1S 0.06401 -0.00602 0.02669 -0.03000 0.03101 28 1PX 0.39966 0.39201 0.20307 -0.52296 0.31851 29 1PY 0.00329 0.07340 0.01555 -0.07694 0.04103 30 1PZ 0.12728 0.17715 0.08223 -0.20554 0.12945 31 13 H 1S 0.00085 0.03360 0.04180 -0.02889 -0.00620 32 14 H 1S 0.02594 -0.01052 0.02711 0.03094 0.00224 33 15 H 1S -0.01158 0.06681 0.03362 -0.02108 -0.00425 34 16 H 1S 0.05763 -0.03351 0.02324 0.02346 0.00147 21 22 23 24 25 V V V V V Eigenvalues -- 0.17434 0.19491 0.20972 0.21613 0.21718 1 1 C 1S 0.00914 -0.09220 -0.02962 -0.05670 0.11356 2 1PX 0.03081 -0.18277 0.00342 0.02408 0.00372 3 1PY 0.18984 -0.07159 -0.05155 -0.04189 0.42509 4 1PZ 0.01075 0.29269 -0.01399 -0.05154 0.00741 5 2 C 1S -0.00941 -0.09760 -0.03257 0.05411 0.14696 6 1PX -0.12157 -0.19838 -0.02939 -0.03491 0.23266 7 1PY 0.16020 -0.02777 0.04871 0.01499 -0.40620 8 1PZ -0.00241 0.30944 -0.00348 0.06042 -0.01590 9 3 C 1S -0.22022 0.01693 0.03910 -0.02524 -0.27976 10 1PX -0.15511 -0.26495 -0.02188 -0.04578 0.14984 11 1PY 0.56368 -0.04326 0.02138 -0.00852 -0.10653 12 1PZ 0.02688 0.30010 0.01791 0.03871 -0.12420 13 4 C 1S 0.22419 0.00314 0.03211 0.06184 -0.20816 14 1PX -0.12942 -0.24514 -0.00518 0.03468 0.06242 15 1PY 0.56831 -0.08929 -0.02420 -0.00930 0.17154 16 1PZ -0.01440 0.29667 0.01184 -0.02592 -0.11040 17 5 H 1S 0.23600 0.06868 -0.02940 -0.00932 0.31927 18 6 H 1S -0.24129 0.07525 -0.03062 -0.05585 0.32653 19 7 H 1S -0.07604 0.35897 -0.01746 0.07296 0.12144 20 8 H 1S 0.07777 0.36216 -0.01716 -0.09099 0.08598 21 9 H 1S 0.08597 -0.26256 0.03531 -0.08847 -0.22337 22 10 H 1S -0.08840 -0.25187 0.04184 0.10710 -0.20791 23 11 C 1S -0.00367 0.00824 -0.02498 -0.07971 0.01244 24 1PX -0.00077 0.00306 0.16965 -0.18255 -0.00750 25 1PY 0.00504 0.00623 0.01500 0.56858 0.05793 26 1PZ 0.00008 -0.00253 -0.40865 -0.00368 -0.05613 27 12 C 1S 0.00511 0.00976 -0.02318 0.09775 0.02361 28 1PX -0.00231 0.00440 0.14907 -0.07216 0.00895 29 1PY 0.00383 -0.00712 0.05345 0.57932 0.02791 30 1PZ 0.00180 -0.00044 -0.38901 0.00936 -0.05038 31 13 H 1S -0.00463 0.00009 0.42109 -0.25439 0.01971 32 14 H 1S 0.00108 -0.00187 0.40212 0.23303 0.05266 33 15 H 1S 0.00083 -0.01199 -0.37309 -0.23590 -0.09159 34 16 H 1S -0.00039 -0.01373 -0.36083 0.22241 -0.05469 26 27 28 29 30 V V V V V Eigenvalues -- 0.21995 0.22090 0.22905 0.23569 0.23768 1 1 C 1S -0.20617 0.12321 0.39676 -0.22297 -0.07561 2 1PX -0.22157 -0.06355 -0.04108 -0.03736 0.00981 3 1PY -0.18816 0.15283 -0.07271 0.37572 0.03269 4 1PZ 0.34274 0.10989 0.12617 0.00040 -0.03555 5 2 C 1S 0.19079 -0.13046 0.44309 0.17789 0.03999 6 1PX 0.25338 0.00251 -0.07963 -0.09841 0.00067 7 1PY -0.01090 0.14266 0.10806 0.34882 0.03785 8 1PZ 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0.06675 0.02176 -0.49238 28 1PX 0.01081 -0.03545 0.01788 -0.00409 0.11455 29 1PY 0.02962 0.14002 -0.07938 -0.02088 -0.15194 30 1PZ -0.00500 0.01517 -0.01163 0.01506 -0.09310 31 13 H 1S -0.01382 -0.01525 -0.05413 0.05800 -0.38023 32 14 H 1S 0.01940 0.01839 -0.05429 -0.04328 0.34864 33 15 H 1S -0.01033 -0.03727 -0.09644 0.03709 -0.22931 34 16 H 1S 0.00530 0.03188 -0.09009 -0.01650 0.18376 31 32 33 34 V V V V Eigenvalues -- 0.23837 0.24652 0.24689 0.24894 1 1 C 1S 0.13255 0.02755 0.03389 -0.34677 2 1PX 0.18643 -0.01603 -0.02417 0.07703 3 1PY -0.12446 0.00835 -0.00118 -0.09489 4 1PZ -0.25147 0.01686 0.02660 -0.16620 5 2 C 1S 0.09091 0.07682 0.08981 0.30639 6 1PX 0.11681 -0.02322 -0.01747 -0.00770 7 1PY 0.13753 -0.02148 -0.03068 -0.11041 8 1PZ -0.23353 0.04354 0.04395 0.14840 9 3 C 1S -0.31615 0.01480 0.00036 0.03051 10 1PX 0.00410 0.03341 0.03796 0.16614 11 1PY -0.22804 0.01108 0.01963 0.08721 12 1PZ 0.10943 -0.03406 -0.04095 -0.24985 13 4 C 1S -0.29589 -0.00772 0.00506 -0.02848 14 1PX 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03914 17 5 H 1S 0.00000 0.86022 18 6 H 1S 0.00000 0.00000 0.86132 19 7 H 1S 0.00000 0.00000 0.00000 0.86268 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86365 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84660 22 10 H 1S 0.00000 0.84611 23 11 C 1S 0.00000 0.00000 1.11753 24 1PX 0.00000 0.00000 0.00000 1.02287 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02645 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11653 27 12 C 1S 0.00000 1.11785 28 1PX 0.00000 0.00000 1.02700 29 1PY 0.00000 0.00000 0.00000 1.02940 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11929 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86143 32 14 H 1S 0.00000 0.86157 33 15 H 1S 0.00000 0.00000 0.85470 34 16 H 1S 0.00000 0.00000 0.00000 0.85397 Gross orbital populations: 1 1 1 C 1S 1.12296 2 1PX 1.01730 3 1PY 1.08524 4 1PZ 1.06972 5 2 C 1S 1.12338 6 1PX 0.99591 7 1PY 1.09626 8 1PZ 1.06571 9 3 C 1S 1.10305 10 1PX 0.99571 11 1PY 0.99987 12 1PZ 1.04542 13 4 C 1S 1.10252 14 1PX 1.01148 15 1PY 0.97715 16 1PZ 1.03914 17 5 H 1S 0.86022 18 6 H 1S 0.86132 19 7 H 1S 0.86268 20 8 H 1S 0.86365 21 9 H 1S 0.84660 22 10 H 1S 0.84611 23 11 C 1S 1.11753 24 1PX 1.02287 25 1PY 1.02645 26 1PZ 1.11653 27 12 C 1S 1.11785 28 1PX 1.02700 29 1PY 1.02940 30 1PZ 1.11929 31 13 H 1S 0.86143 32 14 H 1S 0.86157 33 15 H 1S 0.85470 34 16 H 1S 0.85397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.295227 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281259 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130283 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860224 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861320 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862684 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863653 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846105 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283379 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.293540 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861430 0.000000 0.000000 0.000000 14 H 0.000000 0.861570 0.000000 0.000000 15 H 0.000000 0.000000 0.854703 0.000000 16 H 0.000000 0.000000 0.000000 0.853975 Mulliken charges: 1 1 C -0.295227 2 C -0.281259 3 C -0.144047 4 C -0.130283 5 H 0.139776 6 H 0.138680 7 H 0.137316 8 H 0.136347 9 H 0.153399 10 H 0.153895 11 C -0.283379 12 C -0.293540 13 H 0.138570 14 H 0.138430 15 H 0.145297 16 H 0.146025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001556 2 C 0.010820 3 C -0.006731 4 C 0.006065 11 C 0.000488 12 C -0.009085 APT charges: 1 1 C -0.295227 2 C -0.281259 3 C -0.144047 4 C -0.130283 5 H 0.139776 6 H 0.138680 7 H 0.137316 8 H 0.136347 9 H 0.153399 10 H 0.153895 11 C -0.283379 12 C -0.293540 13 H 0.138570 14 H 0.138430 15 H 0.145297 16 H 0.146025 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001556 2 C 0.010820 3 C -0.006731 4 C 0.006065 11 C 0.000488 12 C -0.009085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2524 Y= 0.0081 Z= 0.1170 Tot= 0.2783 N-N= 1.432750141538D+02 E-N=-2.445179674417D+02 KE=-2.101701639582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057356 -1.071268 2 O -0.960152 -0.976065 3 O -0.934459 -0.943264 4 O -0.805383 -0.816173 5 O -0.752509 -0.778858 6 O -0.662077 -0.682167 7 O -0.620647 -0.611342 8 O -0.588462 -0.585750 9 O -0.538636 -0.503098 10 O -0.516688 -0.493086 11 O -0.508679 -0.503059 12 O -0.460431 -0.478639 13 O -0.452915 -0.444955 14 O -0.439093 -0.446828 15 O -0.429319 -0.460364 16 O -0.342976 -0.359702 17 O -0.332766 -0.353889 18 V 0.015678 -0.263794 19 V 0.041025 -0.250877 20 V 0.090262 -0.220347 21 V 0.174345 -0.177426 22 V 0.194910 -0.203844 23 V 0.209716 -0.237597 24 V 0.216131 -0.166140 25 V 0.217176 -0.194291 26 V 0.219951 -0.164410 27 V 0.220903 -0.237395 28 V 0.229047 -0.244161 29 V 0.235687 -0.196984 30 V 0.237683 -0.232134 31 V 0.238371 -0.202201 32 V 0.246516 -0.209276 33 V 0.246895 -0.217212 34 V 0.248944 -0.209540 Total kinetic energy from orbitals=-2.101701639582D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.547 -3.879 55.049 -13.075 -3.197 26.421 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 -0.018211203 0.002937591 0.006508761 2 6 -0.019703673 -0.012794077 0.008810167 3 6 0.000020950 0.000042583 0.000016701 4 6 0.000017429 -0.000036288 -0.000028298 5 1 0.000002762 0.000007903 0.000004110 6 1 0.000023084 0.000011460 -0.000011280 7 1 -0.000016067 -0.000024414 -0.000007534 8 1 -0.000020815 0.000007726 0.000003984 9 1 0.000000202 -0.000008000 0.000003371 10 1 -0.000040673 0.000029170 0.000039740 11 6 0.019684919 0.012766363 -0.008812085 12 6 0.018266142 -0.002916339 -0.006462512 13 1 0.000033790 0.000005337 0.000001458 14 1 -0.000045670 -0.000047059 -0.000031381 15 1 -0.000026684 0.000000459 0.000004677 16 1 0.000015507 0.000017585 -0.000039878 ------------------------------------------------------------------- Cartesian Forces: Max 0.019703673 RMS 0.006493994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018033673 RMS 0.002778428 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00426 0.00162 0.00570 0.00775 0.01019 Eigenvalues --- 0.01131 0.01311 0.01465 0.01475 0.01855 Eigenvalues --- 0.02109 0.02252 0.02516 0.02555 0.02901 Eigenvalues --- 0.03324 0.03735 0.04278 0.04499 0.05324 Eigenvalues --- 0.05793 0.05982 0.06554 0.07970 0.08926 Eigenvalues --- 0.10763 0.10998 0.12063 0.21901 0.22874 Eigenvalues --- 0.25002 0.26137 0.26418 0.27094 0.27258 Eigenvalues --- 0.27381 0.27684 0.27972 0.40250 0.61834 Eigenvalues --- 0.63386 0.71448 Eigenvectors required to have negative eigenvalues: R4 R8 D15 D3 D43 1 0.48316 0.47970 -0.24547 0.23859 0.20510 D46 D16 D4 D19 A17 1 -0.19764 -0.17878 0.17293 0.15817 0.14799 RFO step: Lambda0=1.945068532D-02 Lambda=-5.71735860D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.03054492 RMS(Int)= 0.00160669 Iteration 2 RMS(Cart)= 0.00129955 RMS(Int)= 0.00087270 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00087270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55223 0.00061 0.00000 0.01611 0.01638 2.56861 R2 2.04295 0.00001 0.00000 0.00103 0.00103 2.04398 R3 2.04783 -0.00051 0.00000 0.00003 0.00032 2.04815 R4 4.34173 0.01636 0.00000 -0.16661 -0.16658 4.17515 R5 2.55720 0.00065 0.00000 0.01761 0.01757 2.57478 R6 2.04535 0.00000 0.00000 0.00189 0.00189 2.04724 R7 2.05087 0.00001 0.00000 0.00040 0.00071 2.05157 R8 4.15740 0.01803 0.00000 -0.14003 -0.14047 4.01693 R9 2.73434 0.00117 0.00000 -0.02341 -0.02318 2.71116 R10 2.06011 0.00003 0.00000 -0.00111 -0.00111 2.05900 R11 2.06115 0.00001 0.00000 -0.00097 -0.00097 2.06018 R12 4.36769 0.00439 0.00000 -0.02234 -0.02229 4.34539 R13 4.14493 0.00243 0.00000 0.05362 0.05342 4.19836 R14 4.41650 0.00327 0.00000 -0.02223 -0.02221 4.39429 R15 2.55199 -0.00117 0.00000 0.02025 0.02002 2.57200 R16 2.04688 -0.00129 0.00000 0.00031 0.00047 2.04736 R17 2.04773 0.00000 0.00000 0.00173 0.00173 2.04946 R18 2.04360 -0.00006 0.00000 0.00019 0.00019 2.04378 R19 2.04446 0.00004 0.00000 0.00073 0.00073 2.04520 A1 2.13423 -0.00002 0.00000 -0.00847 -0.00828 2.12596 A2 2.15479 0.00052 0.00000 -0.00583 -0.00756 2.14722 A3 1.69116 0.00390 0.00000 0.04338 0.04388 1.73505 A4 1.97628 -0.00010 0.00000 0.00045 -0.00078 1.97549 A5 1.81809 -0.00079 0.00000 -0.04068 -0.04103 1.77706 A6 2.12894 -0.00029 0.00000 -0.01372 -0.01419 2.11475 A7 2.14736 0.00059 0.00000 -0.00822 -0.01124 2.13612 A8 1.72620 0.00336 0.00000 0.04161 0.04192 1.76812 A9 1.97699 0.00021 0.00000 -0.00113 -0.00226 1.97473 A10 1.77520 0.00027 0.00000 -0.00643 -0.00660 1.76860 A11 2.12439 0.00009 0.00000 -0.01312 -0.01417 2.11022 A12 2.11259 -0.00005 0.00000 -0.00560 -0.00531 2.10728 A13 2.03465 0.00003 0.00000 0.01363 0.01384 2.04849 A14 2.12746 0.00000 0.00000 -0.01257 -0.01330 2.11416 A15 2.11232 -0.00003 0.00000 -0.00539 -0.00533 2.10700 A16 2.03329 0.00010 0.00000 0.01338 0.01352 2.04681 A17 1.50174 0.00599 0.00000 -0.04823 -0.04802 1.45372 A18 1.91504 -0.00070 0.00000 0.00836 0.00816 1.92320 A19 1.49668 -0.00111 0.00000 0.04322 0.04344 1.54012 A20 1.50341 0.00086 0.00000 0.06675 0.06769 1.57111 A21 1.71452 0.00033 0.00000 0.00810 0.00867 1.72319 A22 1.97602 -0.00016 0.00000 0.07115 0.07126 2.04728 A23 2.13377 0.00135 0.00000 -0.00803 -0.00923 2.12453 A24 2.12965 -0.00076 0.00000 -0.01715 -0.01985 2.10980 A25 1.99030 -0.00036 0.00000 -0.00516 -0.00919 1.98111 A26 1.91595 -0.00139 0.00000 -0.00249 -0.00306 1.91288 A27 1.47852 0.00010 0.00000 0.04167 0.04242 1.52095 A28 1.45823 0.00111 0.00000 0.07197 0.07293 1.53116 A29 1.74017 -0.00011 0.00000 -0.00878 -0.00750 1.73267 A30 1.19472 0.00037 0.00000 0.03815 0.03769 1.23241 A31 1.91552 -0.00008 0.00000 0.07996 0.07965 1.99517 A32 2.14026 0.00084 0.00000 -0.00848 -0.00979 2.13048 A33 2.13605 -0.00080 0.00000 -0.01429 -0.01647 2.11958 A34 1.99113 0.00002 0.00000 0.00217 -0.00130 1.98983 D1 2.98435 0.00066 0.00000 -0.03865 -0.03824 2.94611 D2 0.00043 0.00004 0.00000 -0.00427 -0.00425 -0.00382 D3 -0.37312 0.00305 0.00000 -0.12121 -0.12075 -0.49387 D4 2.92614 0.00242 0.00000 -0.08683 -0.08675 2.83938 D5 1.03664 -0.00119 0.00000 -0.01644 -0.01579 1.02085 D6 -1.94729 -0.00182 0.00000 0.01794 0.01821 -1.92908 D7 -0.88885 0.00183 0.00000 0.00572 0.00555 -0.88330 D8 -3.03264 0.00106 0.00000 -0.00025 0.00035 -3.03228 D9 1.24313 0.00124 0.00000 0.01569 0.01487 1.25800 D10 -3.08502 0.00056 0.00000 0.01108 0.01156 -3.07346 D11 1.05437 -0.00021 0.00000 0.00512 0.00636 1.06074 D12 -0.95305 -0.00004 0.00000 0.02105 0.02088 -0.93217 D13 -3.00408 -0.00072 0.00000 0.02831 0.02833 -2.97575 D14 -0.03083 -0.00021 0.00000 -0.00714 -0.00672 -0.03755 D15 0.41541 -0.00305 0.00000 0.13361 0.13316 0.54857 D16 -2.89453 -0.00254 0.00000 0.09816 0.09811 -2.79642 D17 -1.08633 0.00191 0.00000 0.04493 0.04442 -1.04191 D18 1.88692 0.00242 0.00000 0.00947 0.00937 1.89629 D19 -2.07331 0.00070 0.00000 -0.08136 -0.08095 -2.15426 D20 1.32439 -0.00136 0.00000 0.01741 0.01787 1.34226 D21 0.92804 -0.00144 0.00000 -0.01516 -0.01516 0.91288 D22 3.07153 -0.00051 0.00000 -0.00620 -0.00636 3.06518 D23 -1.21360 -0.00084 0.00000 -0.02356 -0.02309 -1.23670 D24 3.11750 -0.00043 0.00000 -0.01688 -0.01715 3.10035 D25 -1.02219 0.00050 0.00000 -0.00792 -0.00835 -1.03054 D26 0.97585 0.00016 0.00000 -0.02528 -0.02508 0.95077 D27 -0.00545 0.00000 0.00000 -0.01336 -0.01318 -0.01863 D28 2.98523 0.00059 0.00000 -0.04775 -0.04756 2.93766 D29 -2.98583 -0.00048 0.00000 0.02222 0.02238 -2.96345 D30 0.00485 0.00011 0.00000 -0.01217 -0.01200 -0.00716 D31 -2.11775 -0.00012 0.00000 -0.01615 -0.01764 -2.13539 D32 -0.01888 -0.00014 0.00000 0.00373 0.00365 -0.01523 D33 0.43471 -0.00093 0.00000 0.01075 0.01049 0.44519 D34 1.66608 -0.00060 0.00000 0.05103 0.05086 1.71694 D35 -1.67648 -0.00027 0.00000 -0.07900 -0.07877 -1.75525 D36 -0.47334 0.00051 0.00000 -0.00476 -0.00458 -0.47792 D37 -0.01975 -0.00028 0.00000 0.00227 0.00226 -0.01750 D38 1.21162 0.00006 0.00000 0.04255 0.04263 1.25425 D39 -2.13095 0.00038 0.00000 -0.08748 -0.08700 -2.21794 D40 -1.72332 0.00114 0.00000 -0.05304 -0.05280 -1.77612 D41 -1.26973 0.00035 0.00000 -0.04602 -0.04596 -1.31569 D42 -0.03836 0.00068 0.00000 -0.00574 -0.00559 -0.04395 D43 2.90226 0.00101 0.00000 -0.13577 -0.13522 2.76705 D44 1.69221 0.00012 0.00000 0.08598 0.08551 1.77772 D45 2.14580 -0.00067 0.00000 0.09301 0.09234 2.23814 D46 -2.90601 -0.00033 0.00000 0.13329 0.13272 -2.77329 D47 0.03461 -0.00001 0.00000 0.00326 0.00309 0.03770 Item Value Threshold Converged? Maximum Force 0.018034 0.000450 NO RMS Force 0.002778 0.000300 NO Maximum Displacement 0.132896 0.001800 NO RMS Displacement 0.030711 0.001200 NO Predicted change in Energy= 6.940113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751851 1.302767 0.491851 2 6 0 -0.071990 -1.451891 0.509199 3 6 0 -1.074485 -0.981033 -0.284361 4 6 0 -1.408981 0.414034 -0.299285 5 1 0 -0.865655 2.370987 0.365873 6 1 0 0.286632 -2.469798 0.414811 7 1 0 -1.514918 -1.610046 -1.057363 8 1 0 -2.078034 0.758940 -1.087917 9 1 0 0.174349 -0.999588 1.464901 10 1 0 -0.302930 1.030303 1.439970 11 6 0 1.592410 -0.352772 -0.225766 12 6 0 1.309180 0.978446 -0.235052 13 1 0 2.192217 -0.802199 0.556559 14 1 0 1.634562 1.640257 0.556040 15 1 0 1.571314 -0.932789 -1.141916 16 1 0 1.022294 1.488277 -1.145590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837368 0.000000 3 C 2.433586 1.362513 0.000000 4 C 1.359251 2.433694 1.434685 0.000000 5 H 1.081626 3.907025 3.420885 2.137125 0.000000 6 H 3.913646 1.083352 2.134924 3.420748 4.976279 7 H 3.386269 2.135691 1.089574 2.163979 4.277355 8 H 2.133114 3.385671 2.163404 1.090198 2.486376 9 H 2.665617 1.085646 2.149383 2.760003 3.694625 10 H 1.083834 2.661006 2.759363 2.151312 1.807700 11 C 2.958267 2.125668 2.740524 3.098668 3.716313 12 C 2.209394 2.892763 3.086073 2.776885 2.651451 13 H 3.619752 2.356051 3.377939 3.896193 4.410902 14 H 2.411014 3.532123 3.862171 3.390923 2.611746 15 H 3.614416 2.386649 2.781722 3.377294 4.373464 16 H 2.421408 3.546882 3.351968 2.789503 2.574500 6 7 8 9 10 6 H 0.000000 7 H 2.480333 0.000000 8 H 4.274878 2.435185 0.000000 9 H 1.810197 3.096466 3.831779 0.000000 10 H 3.694487 3.831061 3.100781 2.085396 0.000000 11 C 2.568500 3.453662 3.930822 2.299483 2.877479 12 C 3.654902 3.918165 3.499826 2.844346 2.325357 13 H 2.536185 4.123132 4.834925 2.221675 3.219353 14 H 4.327749 4.804869 4.154838 3.150720 2.215231 15 H 2.536967 3.160800 4.022761 2.958288 3.746018 16 H 4.317685 4.005600 3.185481 3.704477 2.941271 11 12 13 14 15 11 C 0.000000 12 C 1.361046 0.000000 13 H 1.083414 2.139415 0.000000 14 H 2.141299 1.081524 2.505308 0.000000 15 H 1.084525 2.131651 1.813117 3.083443 0.000000 16 H 2.135549 1.082271 3.084204 1.814804 2.482539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.646191 -1.352914 0.497859 2 6 0 0.161224 1.442684 0.507501 3 6 0 1.136865 0.901948 -0.274913 4 6 0 1.372751 -0.513169 -0.286042 5 1 0 0.686109 -2.426594 0.373224 6 1 0 -0.123999 2.483171 0.409085 7 1 0 1.628845 1.497839 -1.043054 8 1 0 2.024580 -0.904854 -1.067217 9 1 0 -0.126759 1.009598 1.460459 10 1 0 0.207097 -1.048807 1.440946 11 6 0 -1.568036 0.462479 -0.245708 12 6 0 -1.378866 -0.885343 -0.251770 13 1 0 -2.143388 0.953562 0.529918 14 1 0 -1.758587 -1.522012 0.535732 15 1 0 -1.496197 1.038808 -1.161611 16 1 0 -1.118474 -1.414826 -1.159048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963939 3.7743116 2.4070582 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7315830910 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999382 0.000296 0.005781 0.034673 Ang= 4.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111377755683 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 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 -0.011016074 0.004745263 0.005891509 2 6 -0.011898393 -0.011190903 0.008238959 3 6 -0.000980571 0.004262261 -0.002745699 4 6 0.000560409 -0.003977526 -0.002082184 5 1 -0.000524488 0.000099935 0.000248451 6 1 0.000187785 -0.000039125 0.000122188 7 1 -0.000206321 0.000130789 -0.000049799 8 1 -0.000236754 -0.000240357 0.000065814 9 1 0.000489708 0.000565874 0.000044583 10 1 0.000231596 -0.000369750 0.000205996 11 6 0.015974691 0.005659137 -0.007325785 12 6 0.012952746 0.001400021 -0.005067166 13 1 -0.000878186 -0.000235666 0.001010518 14 1 -0.000964978 -0.000007814 0.000679864 15 1 -0.001920800 -0.000989147 0.000400167 16 1 -0.001770370 0.000187009 0.000362583 ------------------------------------------------------------------- Cartesian Forces: Max 0.015974691 RMS 0.004807643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010773213 RMS 0.001824236 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01684 0.00162 0.00569 0.00775 0.01027 Eigenvalues --- 0.01133 0.01324 0.01467 0.01475 0.01854 Eigenvalues --- 0.02107 0.02247 0.02524 0.02596 0.02903 Eigenvalues --- 0.03327 0.03732 0.04291 0.04601 0.05320 Eigenvalues --- 0.05787 0.06035 0.06537 0.07948 0.08936 Eigenvalues --- 0.10754 0.10987 0.12055 0.21880 0.22857 Eigenvalues --- 0.24990 0.26136 0.26416 0.27091 0.27256 Eigenvalues --- 0.27377 0.27683 0.27971 0.40114 0.61821 Eigenvalues --- 0.63372 0.71189 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D15 D43 1 0.50691 0.49819 0.23506 -0.23044 0.19171 D46 D4 D16 A17 D19 1 -0.18429 0.18403 -0.18088 0.15779 0.13945 RFO step: Lambda0=8.804810885D-03 Lambda=-1.25737380D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.02579248 RMS(Int)= 0.00122284 Iteration 2 RMS(Cart)= 0.00095961 RMS(Int)= 0.00067510 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00067510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56861 0.00311 0.00000 0.02561 0.02561 2.59422 R2 2.04398 0.00012 0.00000 0.00100 0.00100 2.04497 R3 2.04815 -0.00015 0.00000 0.00120 0.00209 2.05024 R4 4.17515 0.00986 0.00000 -0.18642 -0.18622 3.98893 R5 2.57478 0.00331 0.00000 0.02707 0.02711 2.60188 R6 2.04724 0.00009 0.00000 0.00143 0.00143 2.04867 R7 2.05157 0.00007 0.00000 0.00109 0.00193 2.05351 R8 4.01693 0.01077 0.00000 -0.14782 -0.14781 3.86912 R9 2.71116 -0.00133 0.00000 -0.03719 -0.03715 2.67401 R10 2.05900 0.00004 0.00000 -0.00062 -0.00062 2.05838 R11 2.06018 0.00002 0.00000 -0.00053 -0.00053 2.05965 R12 4.34539 0.00316 0.00000 0.00860 0.00798 4.35337 R13 4.19836 0.00140 0.00000 0.08045 0.08059 4.27895 R14 4.39429 0.00258 0.00000 -0.00347 -0.00401 4.39028 R15 2.57200 0.00328 0.00000 0.03093 0.03088 2.60289 R16 2.04736 -0.00024 0.00000 0.00149 0.00147 2.04883 R17 2.04946 0.00023 0.00000 0.00097 0.00097 2.05043 R18 2.04378 0.00020 0.00000 0.00112 0.00112 2.04491 R19 2.04520 0.00025 0.00000 0.00062 0.00062 2.04581 A1 2.12596 0.00019 0.00000 -0.01322 -0.01371 2.11225 A2 2.14722 0.00023 0.00000 -0.01118 -0.01298 2.13424 A3 1.73505 0.00121 0.00000 0.01427 0.01432 1.74936 A4 1.97549 0.00002 0.00000 0.00131 -0.00051 1.97499 A5 1.77706 0.00016 0.00000 -0.01266 -0.01275 1.76431 A6 2.11475 0.00023 0.00000 -0.01419 -0.01472 2.10003 A7 2.13612 0.00049 0.00000 -0.01223 -0.01415 2.12197 A8 1.76812 0.00089 0.00000 0.00799 0.00799 1.77610 A9 1.97473 0.00002 0.00000 -0.00264 -0.00412 1.97061 A10 1.76860 0.00022 0.00000 0.00260 0.00261 1.77121 A11 2.11022 0.00064 0.00000 -0.00997 -0.01019 2.10003 A12 2.10728 -0.00006 0.00000 -0.00846 -0.00836 2.09892 A13 2.04849 -0.00041 0.00000 0.01623 0.01629 2.06478 A14 2.11416 0.00062 0.00000 -0.01044 -0.01072 2.10344 A15 2.10700 -0.00008 0.00000 -0.00815 -0.00808 2.09892 A16 2.04681 -0.00037 0.00000 0.01597 0.01606 2.06287 A17 1.45372 0.00341 0.00000 -0.06395 -0.06377 1.38994 A18 1.92320 -0.00068 0.00000 0.00369 0.00375 1.92695 A19 1.54012 -0.00090 0.00000 0.04315 0.04314 1.58326 A20 1.57111 -0.00012 0.00000 0.04396 0.04472 1.61583 A21 1.72319 -0.00002 0.00000 0.00425 0.00495 1.72814 A22 2.04728 -0.00070 0.00000 0.04495 0.04454 2.09182 A23 2.12453 0.00094 0.00000 -0.01765 -0.01850 2.10603 A24 2.10980 -0.00007 0.00000 -0.01300 -0.01438 2.09542 A25 1.98111 -0.00022 0.00000 -0.00371 -0.00605 1.97507 A26 1.91288 -0.00075 0.00000 0.00384 0.00361 1.91649 A27 1.52095 -0.00021 0.00000 0.03848 0.03865 1.55960 A28 1.53116 -0.00001 0.00000 0.05362 0.05466 1.58582 A29 1.73267 -0.00006 0.00000 -0.00513 -0.00401 1.72866 A30 1.23241 -0.00006 0.00000 0.03656 0.03667 1.26908 A31 1.99517 -0.00063 0.00000 0.06030 0.05968 2.05485 A32 2.13048 0.00059 0.00000 -0.01586 -0.01694 2.11354 A33 2.11958 -0.00017 0.00000 -0.01268 -0.01435 2.10523 A34 1.98983 -0.00011 0.00000 -0.00066 -0.00308 1.98675 D1 2.94611 0.00097 0.00000 -0.01245 -0.01242 2.93369 D2 -0.00382 -0.00001 0.00000 0.00218 0.00203 -0.00179 D3 -0.49387 0.00282 0.00000 -0.10982 -0.10960 -0.60348 D4 2.83938 0.00184 0.00000 -0.09519 -0.09516 2.74423 D5 1.02085 -0.00018 0.00000 -0.00163 -0.00125 1.01960 D6 -1.92908 -0.00115 0.00000 0.01300 0.01320 -1.91588 D7 -0.88330 0.00109 0.00000 -0.01076 -0.01106 -0.89436 D8 -3.03228 0.00067 0.00000 -0.00948 -0.00921 -3.04150 D9 1.25800 0.00076 0.00000 -0.00240 -0.00296 1.25504 D10 -3.07346 0.00038 0.00000 0.00264 0.00297 -3.07050 D11 1.06074 -0.00004 0.00000 0.00392 0.00481 1.06555 D12 -0.93217 0.00005 0.00000 0.01100 0.01107 -0.92110 D13 -2.97575 -0.00064 0.00000 0.01164 0.01174 -2.96401 D14 -0.03755 0.00029 0.00000 0.00066 0.00092 -0.03663 D15 0.54857 -0.00301 0.00000 0.10517 0.10495 0.65352 D16 -2.79642 -0.00208 0.00000 0.09418 0.09413 -2.70228 D17 -1.04191 0.00038 0.00000 0.01437 0.01414 -1.02776 D18 1.89629 0.00131 0.00000 0.00339 0.00332 1.89961 D19 -2.15426 0.00154 0.00000 -0.04945 -0.04936 -2.20361 D20 1.34226 -0.00069 0.00000 0.03942 0.03950 1.38176 D21 0.91288 -0.00093 0.00000 -0.00428 -0.00403 0.90885 D22 3.06518 -0.00043 0.00000 -0.00456 -0.00452 3.06066 D23 -1.23670 -0.00063 0.00000 -0.01029 -0.00968 -1.24638 D24 3.10035 -0.00025 0.00000 -0.01566 -0.01598 3.08437 D25 -1.03054 0.00025 0.00000 -0.01594 -0.01647 -1.04701 D26 0.95077 0.00004 0.00000 -0.02167 -0.02163 0.92914 D27 -0.01863 0.00009 0.00000 -0.00011 -0.00002 -0.01866 D28 2.93766 0.00106 0.00000 -0.01669 -0.01667 2.92100 D29 -2.96345 -0.00084 0.00000 0.01318 0.01330 -2.95016 D30 -0.00716 0.00013 0.00000 -0.00340 -0.00335 -0.01050 D31 -2.13539 -0.00009 0.00000 -0.02254 -0.02316 -2.15855 D32 -0.01523 -0.00011 0.00000 0.00707 0.00715 -0.00808 D33 0.44519 -0.00050 0.00000 0.01077 0.00974 0.45493 D34 1.71694 -0.00062 0.00000 0.05116 0.05054 1.76748 D35 -1.75525 0.00050 0.00000 -0.05727 -0.05747 -1.81272 D36 -0.47792 0.00024 0.00000 0.00325 0.00428 -0.47364 D37 -0.01750 -0.00016 0.00000 0.00695 0.00686 -0.01063 D38 1.25425 -0.00027 0.00000 0.04735 0.04767 1.30192 D39 -2.21794 0.00084 0.00000 -0.06109 -0.06034 -2.27829 D40 -1.77612 0.00105 0.00000 -0.04183 -0.04106 -1.81718 D41 -1.31569 0.00065 0.00000 -0.03813 -0.03847 -1.35417 D42 -0.04395 0.00054 0.00000 0.00227 0.00233 -0.04162 D43 2.76705 0.00166 0.00000 -0.10617 -0.10568 2.66136 D44 1.77772 -0.00077 0.00000 0.05893 0.05921 1.83693 D45 2.23814 -0.00117 0.00000 0.06263 0.06179 2.29994 D46 -2.77329 -0.00128 0.00000 0.10303 0.10260 -2.67070 D47 0.03770 -0.00017 0.00000 -0.00541 -0.00541 0.03229 Item Value Threshold Converged? Maximum Force 0.010773 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.103194 0.001800 NO RMS Displacement 0.025780 0.001200 NO Predicted change in Energy= 4.081646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707466 1.292911 0.485526 2 6 0 -0.044937 -1.435119 0.502981 3 6 0 -1.072971 -0.971862 -0.287129 4 6 0 -1.397536 0.405355 -0.302280 5 1 0 -0.811940 2.360895 0.345699 6 1 0 0.312511 -2.452889 0.394951 7 1 0 -1.511413 -1.614208 -1.049767 8 1 0 -2.065552 0.768412 -1.083219 9 1 0 0.143807 -1.023115 1.490643 10 1 0 -0.332996 1.025853 1.468148 11 6 0 1.547043 -0.365740 -0.214011 12 6 0 1.254573 0.980172 -0.227421 13 1 0 2.190414 -0.784216 0.551770 14 1 0 1.627274 1.640817 0.544343 15 1 0 1.568349 -0.926551 -1.142639 16 1 0 1.014955 1.483178 -1.155639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807383 0.000000 3 C 2.420700 1.376857 0.000000 4 C 1.372804 2.421841 1.415027 0.000000 5 H 1.082153 3.875920 3.402334 2.141713 0.000000 6 H 3.883243 1.084110 2.139680 3.402932 4.943614 7 H 3.384493 2.143281 1.089246 2.156465 4.270600 8 H 2.140200 3.384445 2.155814 1.089919 2.479789 9 H 2.664377 1.086669 2.154913 2.762397 3.698090 10 H 1.084940 2.659118 2.760331 2.157007 1.808761 11 C 2.885010 2.047450 2.690205 3.045147 3.648645 12 C 2.110852 2.838282 3.038332 2.714719 2.550556 13 H 3.566028 2.328702 3.374707 3.875290 4.352967 14 H 2.361252 3.501340 3.848215 3.375294 2.551026 15 H 3.571591 2.359957 2.776782 3.358072 4.322987 16 H 2.386705 3.520064 3.337809 2.776696 2.522290 6 7 8 9 10 6 H 0.000000 7 H 2.473316 0.000000 8 H 4.268132 2.446440 0.000000 9 H 1.809214 3.089147 3.836093 0.000000 10 H 3.697306 3.833860 3.094754 2.103833 0.000000 11 C 2.500219 3.407537 3.884928 2.303705 2.881099 12 C 3.613964 3.880430 3.435180 2.863338 2.323234 13 H 2.517058 4.117928 4.816337 2.264322 3.237853 14 H 4.302249 4.794552 4.128803 3.192599 2.252610 15 H 2.504200 3.156965 4.010196 2.995466 3.774016 16 H 4.288400 3.998442 3.163173 3.747427 2.985025 11 12 13 14 15 11 C 0.000000 12 C 1.377388 0.000000 13 H 1.084192 2.143830 0.000000 14 H 2.146580 1.082117 2.489572 0.000000 15 H 1.085040 2.138147 1.810593 3.072581 0.000000 16 H 2.142026 1.082598 3.072137 1.813760 2.472490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.577368 -1.348154 0.497589 2 6 0 0.146701 1.425997 0.501029 3 6 0 1.148051 0.876358 -0.267691 4 6 0 1.355730 -0.523321 -0.275969 5 1 0 0.594380 -2.421401 0.360090 6 1 0 -0.121481 2.470043 0.385525 7 1 0 1.654566 1.478084 -1.021233 8 1 0 2.006666 -0.942789 -1.042944 9 1 0 -0.096271 1.033193 1.484655 10 1 0 0.206655 -1.048680 1.472260 11 6 0 -1.514645 0.493102 -0.248429 12 6 0 -1.336339 -0.872677 -0.255631 13 1 0 -2.136052 0.965690 0.503892 14 1 0 -1.779090 -1.498154 0.508390 15 1 0 -1.469611 1.051978 -1.177375 16 1 0 -1.120956 -1.395805 -1.178651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446160 3.9183342 2.4778997 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4073003820 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000419 0.005188 0.006910 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112891439890 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.013118977 0.007772128 0.003800425 2 6 0.012771289 -0.002283410 0.004829197 3 6 -0.009624400 0.013082363 -0.008149781 4 6 -0.003338095 -0.016234327 -0.007629426 5 1 -0.001152681 0.000456676 0.000653385 6 1 -0.000245136 -0.000508827 0.000506914 7 1 -0.000755009 -0.000104305 0.000451342 8 1 -0.000931260 -0.000284387 0.000610310 9 1 -0.000791030 -0.000039090 0.000909515 10 1 -0.001295964 -0.000346079 0.001077353 11 6 -0.000212862 -0.016459214 0.001189232 12 6 -0.008886697 0.014416623 0.002112778 13 1 0.000885210 0.000246289 0.000633433 14 1 0.001095833 0.000340015 0.000301410 15 1 -0.000417310 -0.000386842 -0.000610103 16 1 -0.000220866 0.000332387 -0.000685983 ------------------------------------------------------------------- Cartesian Forces: Max 0.016459214 RMS 0.005913224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014599988 RMS 0.002574659 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06611 0.00165 0.00589 0.00780 0.01044 Eigenvalues --- 0.01163 0.01365 0.01470 0.01483 0.01854 Eigenvalues --- 0.02103 0.02242 0.02527 0.02711 0.02891 Eigenvalues --- 0.03314 0.03727 0.04290 0.04768 0.05311 Eigenvalues --- 0.05769 0.06155 0.06487 0.07896 0.08941 Eigenvalues --- 0.10739 0.10976 0.12039 0.21797 0.22787 Eigenvalues --- 0.24955 0.26135 0.26409 0.27081 0.27248 Eigenvalues --- 0.27363 0.27680 0.27970 0.39565 0.61799 Eigenvalues --- 0.63336 0.70038 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D15 D4 1 0.54831 0.51513 0.22335 -0.19707 0.19696 D16 A17 D43 D46 R9 1 -0.17384 0.16947 0.15618 -0.14907 0.12851 RFO step: Lambda0=1.791476152D-03 Lambda=-1.53019480D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01590200 RMS(Int)= 0.00026799 Iteration 2 RMS(Cart)= 0.00023213 RMS(Int)= 0.00013650 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01286 0.00000 0.00714 0.00719 2.60141 R2 2.04497 0.00048 0.00000 -0.00106 -0.00106 2.04391 R3 2.05024 0.00060 0.00000 0.00012 0.00014 2.05038 R4 3.98893 -0.00492 0.00000 0.05771 0.05766 4.04660 R5 2.60188 0.01247 0.00000 0.00479 0.00482 2.60670 R6 2.04867 0.00035 0.00000 -0.00260 -0.00260 2.04607 R7 2.05351 0.00054 0.00000 -0.00098 -0.00096 2.05255 R8 3.86912 -0.00400 0.00000 0.10302 0.10301 3.97213 R9 2.67401 -0.00796 0.00000 -0.00688 -0.00680 2.66721 R10 2.05838 0.00005 0.00000 0.00101 0.00101 2.05938 R11 2.05965 0.00004 0.00000 0.00059 0.00059 2.06024 R12 4.35337 -0.00059 0.00000 0.05490 0.05498 4.40835 R13 4.27895 0.00032 0.00000 0.04034 0.04026 4.31921 R14 4.39028 0.00003 0.00000 0.03519 0.03518 4.42545 R15 2.60289 0.01460 0.00000 0.00494 0.00486 2.60775 R16 2.04883 0.00116 0.00000 -0.00060 -0.00063 2.04819 R17 2.05043 0.00071 0.00000 -0.00163 -0.00163 2.04880 R18 2.04491 0.00080 0.00000 0.00036 0.00036 2.04526 R19 2.04581 0.00079 0.00000 0.00012 0.00012 2.04593 A1 2.11225 0.00015 0.00000 0.00028 0.00041 2.11266 A2 2.13424 -0.00091 0.00000 -0.00459 -0.00469 2.12956 A3 1.74936 -0.00101 0.00000 -0.01495 -0.01500 1.73436 A4 1.97499 0.00006 0.00000 0.00539 0.00534 1.98033 A5 1.76431 0.00079 0.00000 0.02165 0.02157 1.78589 A6 2.10003 0.00046 0.00000 0.00770 0.00770 2.10773 A7 2.12197 -0.00043 0.00000 0.00268 0.00203 2.12400 A8 1.77610 -0.00117 0.00000 -0.02695 -0.02690 1.74920 A9 1.97061 -0.00026 0.00000 0.00585 0.00572 1.97632 A10 1.77121 0.00028 0.00000 0.01118 0.01117 1.78238 A11 2.10003 0.00083 0.00000 0.00992 0.00970 2.10974 A12 2.09892 -0.00011 0.00000 -0.00303 -0.00315 2.09576 A13 2.06478 -0.00057 0.00000 -0.00102 -0.00112 2.06366 A14 2.10344 0.00087 0.00000 0.00828 0.00811 2.11155 A15 2.09892 -0.00013 0.00000 -0.00294 -0.00304 2.09588 A16 2.06287 -0.00058 0.00000 -0.00051 -0.00058 2.06229 A17 1.38994 -0.00128 0.00000 0.01927 0.01941 1.40935 A18 1.92695 -0.00052 0.00000 -0.00606 -0.00606 1.92088 A19 1.58326 0.00051 0.00000 -0.00971 -0.00966 1.57359 A20 1.61583 -0.00005 0.00000 -0.03395 -0.03381 1.58202 A21 1.72814 -0.00061 0.00000 -0.00495 -0.00483 1.72331 A22 2.09182 0.00019 0.00000 -0.03884 -0.03886 2.05295 A23 2.10603 -0.00026 0.00000 0.00140 0.00123 2.10726 A24 2.09542 0.00011 0.00000 0.00994 0.00936 2.10477 A25 1.97507 0.00022 0.00000 0.01302 0.01239 1.98746 A26 1.91649 -0.00025 0.00000 0.00068 0.00062 1.91711 A27 1.55960 0.00047 0.00000 -0.00045 -0.00038 1.55922 A28 1.58582 -0.00003 0.00000 -0.02235 -0.02230 1.56352 A29 1.72866 -0.00050 0.00000 -0.00268 -0.00261 1.72605 A30 1.26908 0.00046 0.00000 0.00641 0.00637 1.27545 A31 2.05485 0.00023 0.00000 -0.02422 -0.02429 2.03056 A32 2.11354 -0.00018 0.00000 -0.00104 -0.00104 2.11250 A33 2.10523 0.00003 0.00000 0.00463 0.00446 2.10969 A34 1.98675 0.00010 0.00000 0.00566 0.00555 1.99230 D1 2.93369 0.00126 0.00000 0.02885 0.02893 2.96262 D2 -0.00179 0.00047 0.00000 0.00160 0.00162 -0.00017 D3 -0.60348 -0.00088 0.00000 0.03337 0.03341 -0.57007 D4 2.74423 -0.00168 0.00000 0.00611 0.00609 2.75032 D5 1.01960 0.00094 0.00000 0.01250 0.01269 1.03229 D6 -1.91588 0.00015 0.00000 -0.01475 -0.01462 -1.93050 D7 -0.89436 0.00014 0.00000 -0.00539 -0.00536 -0.89972 D8 -3.04150 0.00020 0.00000 -0.00422 -0.00421 -3.04570 D9 1.25504 0.00010 0.00000 -0.01000 -0.01000 1.24504 D10 -3.07050 0.00007 0.00000 -0.00795 -0.00786 -3.07836 D11 1.06555 0.00013 0.00000 -0.00678 -0.00671 1.05884 D12 -0.92110 0.00002 0.00000 -0.01255 -0.01250 -0.93360 D13 -2.96401 -0.00055 0.00000 -0.01595 -0.01602 -2.98003 D14 -0.03663 0.00022 0.00000 0.01585 0.01586 -0.02077 D15 0.65352 0.00008 0.00000 -0.05765 -0.05771 0.59581 D16 -2.70228 0.00085 0.00000 -0.02585 -0.02583 -2.72811 D17 -1.02776 -0.00082 0.00000 -0.01764 -0.01782 -1.04559 D18 1.89961 -0.00005 0.00000 0.01415 0.01406 1.91367 D19 -2.20361 0.00024 0.00000 0.04857 0.04849 -2.15512 D20 1.38176 0.00064 0.00000 0.00914 0.00908 1.39084 D21 0.90885 -0.00012 0.00000 0.00169 0.00176 0.91062 D22 3.06066 -0.00031 0.00000 -0.00275 -0.00271 3.05795 D23 -1.24638 -0.00007 0.00000 0.00865 0.00867 -1.23771 D24 3.08437 0.00003 0.00000 0.00398 0.00396 3.08833 D25 -1.04701 -0.00016 0.00000 -0.00045 -0.00051 -1.04752 D26 0.92914 0.00008 0.00000 0.01094 0.01087 0.94000 D27 -0.01866 0.00009 0.00000 0.01260 0.01264 -0.00602 D28 2.92100 0.00092 0.00000 0.03899 0.03913 2.96012 D29 -2.95016 -0.00071 0.00000 -0.01831 -0.01839 -2.96855 D30 -0.01050 0.00012 0.00000 0.00808 0.00810 -0.00241 D31 -2.15855 -0.00024 0.00000 0.00434 0.00399 -2.15455 D32 -0.00808 0.00003 0.00000 0.00248 0.00248 -0.00560 D33 0.45493 0.00012 0.00000 -0.00405 -0.00400 0.45093 D34 1.76748 0.00036 0.00000 0.00187 0.00191 1.76939 D35 -1.81272 0.00023 0.00000 0.02801 0.02808 -1.78465 D36 -0.47364 -0.00012 0.00000 0.01080 0.01071 -0.46293 D37 -0.01063 -0.00003 0.00000 0.00427 0.00424 -0.00639 D38 1.30192 0.00021 0.00000 0.01018 0.01015 1.31207 D39 -2.27829 0.00008 0.00000 0.03633 0.03631 -2.24197 D40 -1.81718 -0.00012 0.00000 0.01839 0.01837 -1.79881 D41 -1.35417 -0.00003 0.00000 0.01185 0.01189 -1.34227 D42 -0.04162 0.00021 0.00000 0.01777 0.01780 -0.02382 D43 2.66136 0.00008 0.00000 0.04392 0.04397 2.70533 D44 1.83693 -0.00034 0.00000 -0.03977 -0.03990 1.79704 D45 2.29994 -0.00026 0.00000 -0.04630 -0.04637 2.25357 D46 -2.67070 -0.00001 0.00000 -0.04038 -0.04046 -2.71116 D47 0.03229 -0.00014 0.00000 -0.01424 -0.01430 0.01799 Item Value Threshold Converged? Maximum Force 0.014600 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.058847 0.001800 NO RMS Displacement 0.015887 0.001200 NO Predicted change in Energy= 1.364808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715317 1.298379 0.491550 2 6 0 -0.061806 -1.453023 0.514667 3 6 0 -1.066579 -0.969235 -0.297211 4 6 0 -1.389066 0.404796 -0.310086 5 1 0 -0.843080 2.365225 0.367628 6 1 0 0.285438 -2.473954 0.417521 7 1 0 -1.507969 -1.609642 -1.060541 8 1 0 -2.064663 0.767504 -1.085079 9 1 0 0.139138 -1.023214 1.491719 10 1 0 -0.331516 1.019690 1.467403 11 6 0 1.573767 -0.358332 -0.223428 12 6 0 1.274430 0.988707 -0.236778 13 1 0 2.207126 -0.777421 0.549856 14 1 0 1.646301 1.650655 0.534533 15 1 0 1.561509 -0.935439 -1.141161 16 1 0 1.006403 1.489198 -1.158638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828042 0.000000 3 C 2.426438 1.379409 0.000000 4 C 1.376608 2.427617 1.411426 0.000000 5 H 1.081591 3.900131 3.407430 2.144919 0.000000 6 H 3.903522 1.082735 2.145454 3.408896 4.969275 7 H 3.390262 2.144108 1.089779 2.152970 4.275665 8 H 2.142038 3.391366 2.152480 1.090231 2.480994 9 H 2.668374 1.086160 2.157994 2.760637 3.702681 10 H 1.085016 2.663598 2.758623 2.157770 1.811537 11 C 2.914753 2.101958 2.711102 3.060759 3.688937 12 C 2.141367 2.883095 3.052460 2.727734 2.596913 13 H 3.585110 2.367641 3.386955 3.881975 4.383285 14 H 2.388134 3.542717 3.862039 3.388067 2.595281 15 H 3.583243 2.375881 2.760479 3.345566 4.353490 16 H 2.392457 3.549321 3.329144 2.763012 2.552939 6 7 8 9 10 6 H 0.000000 7 H 2.479518 0.000000 8 H 4.276428 2.441585 0.000000 9 H 1.811063 3.093685 3.834488 0.000000 10 H 3.699788 3.832483 3.095571 2.096559 0.000000 11 C 2.558605 3.429815 3.904884 2.332800 2.896196 12 C 3.660086 3.895093 3.452258 2.885206 2.341849 13 H 2.566831 4.133751 4.827835 2.285628 3.242869 14 H 4.344886 4.808661 4.144195 3.215170 2.275988 15 H 2.534733 3.143684 4.006531 2.993811 3.769706 16 H 4.325579 3.991804 3.155582 3.753498 2.984385 11 12 13 14 15 11 C 0.000000 12 C 1.379962 0.000000 13 H 1.083858 2.146607 0.000000 14 H 2.148440 1.082306 2.492050 0.000000 15 H 1.084176 2.145382 1.816956 3.082698 0.000000 16 H 2.147064 1.082661 3.081922 1.817241 2.487431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.532605 -1.376769 0.506450 2 6 0 0.233085 1.435364 0.510612 3 6 0 1.180654 0.823952 -0.283778 4 6 0 1.326412 -0.579923 -0.287248 5 1 0 0.525894 -2.451824 0.387908 6 1 0 0.019665 2.491569 0.404793 7 1 0 1.711308 1.399322 -1.042048 8 1 0 1.962297 -1.029314 -1.050335 9 1 0 -0.035643 1.039501 1.485713 10 1 0 0.172403 -1.046684 1.475242 11 6 0 -1.516669 0.553097 -0.249777 12 6 0 -1.390440 -0.821073 -0.254173 13 1 0 -2.103485 1.053048 0.512091 14 1 0 -1.854999 -1.426582 0.513243 15 1 0 -1.417303 1.119292 -1.169009 16 1 0 -1.174021 -1.356213 -1.170111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3919314 3.8559917 2.4481168 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9667205589 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.001253 -0.003098 0.021520 Ang= 2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112884801766 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.000331726 0.000286140 0.000677466 2 6 -0.001803927 -0.000976970 0.000925726 3 6 0.000363562 -0.001329756 0.000091721 4 6 -0.000705525 0.000837544 -0.000414125 5 1 0.000153393 0.000021666 0.000097133 6 1 0.000253770 0.000255131 -0.000070791 7 1 0.000124556 0.000032814 -0.000150069 8 1 0.000068400 0.000001392 -0.000107227 9 1 0.000419737 0.000307465 -0.000448177 10 1 0.000232596 -0.000000045 -0.000173128 11 6 0.002350772 0.000828564 -0.000865076 12 6 0.001316807 0.000084422 -0.000354798 13 1 -0.000746970 -0.000171721 0.000235631 14 1 -0.000489740 -0.000026089 0.000220332 15 1 -0.000648726 -0.000067027 0.000244739 16 1 -0.000556980 -0.000083530 0.000090642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350772 RMS 0.000651051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122797 RMS 0.000226399 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07486 0.00164 0.00645 0.00824 0.01017 Eigenvalues --- 0.01121 0.01369 0.01472 0.01486 0.01848 Eigenvalues --- 0.02101 0.02311 0.02570 0.02718 0.03007 Eigenvalues --- 0.03297 0.03753 0.04295 0.04776 0.05323 Eigenvalues --- 0.05777 0.06149 0.06516 0.07915 0.09030 Eigenvalues --- 0.10753 0.10993 0.12050 0.21824 0.22802 Eigenvalues --- 0.24969 0.26135 0.26412 0.27085 0.27249 Eigenvalues --- 0.27363 0.27682 0.27971 0.39690 0.61812 Eigenvalues --- 0.63336 0.69953 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D15 D4 1 0.53019 0.52557 0.21750 -0.20285 0.18828 D16 A17 D43 D46 R9 1 -0.17595 0.17107 0.16371 -0.15623 0.13228 RFO step: Lambda0=3.331963390D-05 Lambda=-4.35153224D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00615385 RMS(Int)= 0.00002747 Iteration 2 RMS(Cart)= 0.00002627 RMS(Int)= 0.00001313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60141 0.00061 0.00000 0.00388 0.00389 2.60530 R2 2.04391 -0.00001 0.00000 0.00008 0.00008 2.04399 R3 2.05038 -0.00006 0.00000 0.00059 0.00061 2.05099 R4 4.04660 0.00044 0.00000 -0.03498 -0.03498 4.01162 R5 2.60670 -0.00016 0.00000 0.00173 0.00173 2.60843 R6 2.04607 -0.00015 0.00000 -0.00090 -0.00090 2.04517 R7 2.05255 -0.00008 0.00000 -0.00037 -0.00037 2.05218 R8 3.97213 0.00110 0.00000 0.00407 0.00407 3.97620 R9 2.66721 0.00112 0.00000 0.00002 0.00003 2.66724 R10 2.05938 0.00004 0.00000 -0.00050 -0.00050 2.05889 R11 2.06024 0.00003 0.00000 -0.00085 -0.00085 2.05938 R12 4.40835 0.00012 0.00000 -0.00207 -0.00208 4.40627 R13 4.31921 -0.00016 0.00000 -0.00972 -0.00972 4.30949 R14 4.42545 -0.00006 0.00000 -0.00920 -0.00920 4.41626 R15 2.60775 0.00004 0.00000 0.00279 0.00278 2.61053 R16 2.04819 -0.00025 0.00000 -0.00103 -0.00103 2.04716 R17 2.04880 -0.00016 0.00000 -0.00076 -0.00076 2.04804 R18 2.04526 -0.00003 0.00000 0.00018 0.00018 2.04544 R19 2.04593 0.00002 0.00000 0.00055 0.00055 2.04648 A1 2.11266 0.00003 0.00000 0.00002 0.00002 2.11269 A2 2.12956 0.00003 0.00000 -0.00253 -0.00256 2.12700 A3 1.73436 0.00020 0.00000 0.00715 0.00716 1.74152 A4 1.98033 0.00001 0.00000 -0.00135 -0.00139 1.97894 A5 1.78589 -0.00018 0.00000 -0.00859 -0.00860 1.77729 A6 2.10773 -0.00005 0.00000 0.00169 0.00169 2.10941 A7 2.12400 0.00009 0.00000 -0.00112 -0.00113 2.12288 A8 1.74920 0.00017 0.00000 -0.00032 -0.00031 1.74890 A9 1.97632 0.00012 0.00000 0.00164 0.00163 1.97795 A10 1.78238 -0.00012 0.00000 -0.00237 -0.00237 1.78001 A11 2.10974 -0.00015 0.00000 -0.00383 -0.00382 2.10592 A12 2.09576 0.00007 0.00000 0.00132 0.00132 2.09708 A13 2.06366 0.00007 0.00000 0.00221 0.00220 2.06586 A14 2.11155 -0.00024 0.00000 -0.00460 -0.00458 2.10697 A15 2.09588 0.00013 0.00000 0.00122 0.00120 2.09708 A16 2.06229 0.00011 0.00000 0.00277 0.00276 2.06505 A17 1.40935 0.00036 0.00000 0.00251 0.00251 1.41186 A18 1.92088 -0.00003 0.00000 -0.00087 -0.00089 1.92000 A19 1.57359 -0.00018 0.00000 -0.00386 -0.00386 1.56974 A20 1.58202 -0.00018 0.00000 -0.00478 -0.00477 1.57724 A21 1.72331 -0.00007 0.00000 -0.00086 -0.00087 1.72245 A22 2.05295 -0.00021 0.00000 -0.00432 -0.00431 2.04864 A23 2.10726 0.00000 0.00000 0.00119 0.00118 2.10844 A24 2.10477 0.00012 0.00000 -0.00047 -0.00049 2.10428 A25 1.98746 0.00005 0.00000 0.00355 0.00352 1.99098 A26 1.91711 0.00000 0.00000 -0.00116 -0.00118 1.91593 A27 1.55922 -0.00019 0.00000 0.00157 0.00158 1.56080 A28 1.56352 -0.00014 0.00000 0.00684 0.00686 1.57038 A29 1.72605 -0.00002 0.00000 -0.00546 -0.00543 1.72062 A30 1.27545 -0.00016 0.00000 0.00389 0.00389 1.27933 A31 2.03056 -0.00014 0.00000 0.00941 0.00939 2.03995 A32 2.11250 0.00005 0.00000 -0.00065 -0.00065 2.11184 A33 2.10969 0.00007 0.00000 -0.00260 -0.00261 2.10708 A34 1.99230 0.00001 0.00000 0.00060 0.00059 1.99289 D1 2.96262 -0.00003 0.00000 -0.00003 -0.00002 2.96260 D2 -0.00017 0.00000 0.00000 0.00371 0.00372 0.00355 D3 -0.57007 0.00018 0.00000 -0.01228 -0.01226 -0.58233 D4 2.75032 0.00021 0.00000 -0.00854 -0.00853 2.74180 D5 1.03229 0.00004 0.00000 0.00552 0.00555 1.03784 D6 -1.93050 0.00007 0.00000 0.00926 0.00928 -1.92122 D7 -0.89972 -0.00006 0.00000 -0.00843 -0.00845 -0.90817 D8 -3.04570 -0.00003 0.00000 -0.00814 -0.00815 -3.05385 D9 1.24504 -0.00004 0.00000 -0.00861 -0.00863 1.23641 D10 -3.07836 -0.00011 0.00000 -0.00814 -0.00813 -3.08649 D11 1.05884 -0.00008 0.00000 -0.00785 -0.00783 1.05101 D12 -0.93360 -0.00009 0.00000 -0.00832 -0.00831 -0.94191 D13 -2.98003 0.00015 0.00000 0.00611 0.00610 -2.97393 D14 -0.02077 0.00009 0.00000 0.00444 0.00444 -0.01633 D15 0.59581 -0.00031 0.00000 -0.00036 -0.00036 0.59546 D16 -2.72811 -0.00037 0.00000 -0.00203 -0.00202 -2.73013 D17 -1.04559 0.00009 0.00000 0.00366 0.00366 -1.04193 D18 1.91367 0.00003 0.00000 0.00199 0.00200 1.91567 D19 -2.15512 0.00010 0.00000 0.00192 0.00191 -2.15321 D20 1.39084 -0.00028 0.00000 -0.00418 -0.00418 1.38666 D21 0.91062 0.00019 0.00000 -0.00166 -0.00167 0.90894 D22 3.05795 0.00010 0.00000 -0.00226 -0.00227 3.05568 D23 -1.23771 0.00015 0.00000 0.00119 0.00119 -1.23652 D24 3.08833 0.00015 0.00000 -0.00083 -0.00083 3.08750 D25 -1.04752 0.00007 0.00000 -0.00143 -0.00143 -1.04895 D26 0.94000 0.00011 0.00000 0.00203 0.00203 0.94204 D27 -0.00602 0.00001 0.00000 0.00258 0.00261 -0.00341 D28 2.96012 -0.00001 0.00000 -0.00122 -0.00120 2.95893 D29 -2.96855 0.00007 0.00000 0.00430 0.00432 -2.96423 D30 -0.00241 0.00005 0.00000 0.00050 0.00051 -0.00189 D31 -2.15455 0.00014 0.00000 0.00107 0.00107 -2.15349 D32 -0.00560 0.00001 0.00000 0.00531 0.00531 -0.00029 D33 0.45093 -0.00001 0.00000 0.00482 0.00480 0.45574 D34 1.76939 -0.00020 0.00000 0.00618 0.00618 1.77557 D35 -1.78465 0.00015 0.00000 -0.00126 -0.00127 -1.78591 D36 -0.46293 0.00009 0.00000 0.00530 0.00530 -0.45763 D37 -0.00639 0.00006 0.00000 0.00481 0.00479 -0.00160 D38 1.31207 -0.00013 0.00000 0.00617 0.00616 1.31823 D39 -2.24197 0.00023 0.00000 -0.00128 -0.00128 -2.24325 D40 -1.79881 0.00026 0.00000 0.01022 0.01023 -1.78858 D41 -1.34227 0.00024 0.00000 0.00973 0.00972 -1.33256 D42 -0.02382 0.00004 0.00000 0.01109 0.01109 -0.01272 D43 2.70533 0.00040 0.00000 0.00364 0.00365 2.70898 D44 1.79704 -0.00017 0.00000 -0.00161 -0.00161 1.79542 D45 2.25357 -0.00020 0.00000 -0.00210 -0.00212 2.25145 D46 -2.71116 -0.00039 0.00000 -0.00074 -0.00075 -2.71190 D47 0.01799 -0.00004 0.00000 -0.00819 -0.00819 0.00980 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.033360 0.001800 NO RMS Displacement 0.006146 0.001200 NO Predicted change in Energy=-5.156246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704058 1.292078 0.490560 2 6 0 -0.063845 -1.453794 0.515102 3 6 0 -1.069011 -0.971695 -0.298849 4 6 0 -1.387371 0.403314 -0.311877 5 1 0 -0.825427 2.360043 0.369511 6 1 0 0.288126 -2.472644 0.418420 7 1 0 -1.510064 -1.612377 -1.061769 8 1 0 -2.060740 0.770739 -1.085953 9 1 0 0.136246 -1.020424 1.490539 10 1 0 -0.329207 1.009294 1.469067 11 6 0 1.571982 -0.354547 -0.221794 12 6 0 1.267549 0.992837 -0.237270 13 1 0 2.201101 -0.772281 0.554912 14 1 0 1.640507 1.657492 0.531316 15 1 0 1.557307 -0.933451 -1.137887 16 1 0 1.001018 1.489309 -1.162074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819625 0.000000 3 C 2.425083 1.380324 0.000000 4 C 1.378668 2.425792 1.411443 0.000000 5 H 1.081634 3.891857 3.406834 2.146826 0.000000 6 H 3.893939 1.082260 2.146891 3.407602 4.959562 7 H 3.390462 2.145512 1.089517 2.154158 4.277547 8 H 2.144242 3.391093 2.153865 1.089779 2.484001 9 H 2.655887 1.085966 2.157992 2.756292 3.689048 10 H 1.085337 2.654668 2.756294 2.158399 1.811017 11 C 2.898134 2.104112 2.713236 3.056180 3.669633 12 C 2.122856 2.885251 3.053308 2.720607 2.572544 13 H 3.564501 2.365592 3.385603 3.874336 4.359553 14 H 2.373220 3.547560 3.865655 3.384078 2.569161 15 H 3.566314 2.373028 2.757352 3.337718 4.335525 16 H 2.382727 3.550874 3.329673 2.758011 2.537683 6 7 8 9 10 6 H 0.000000 7 H 2.482843 0.000000 8 H 4.277831 2.446031 0.000000 9 H 1.811477 3.094353 3.830577 0.000000 10 H 3.689017 3.830497 3.095681 2.082513 0.000000 11 C 2.558221 3.433176 3.899962 2.331698 2.886796 12 C 3.660431 3.896418 3.441961 2.884163 2.336982 13 H 2.563072 4.134268 4.820439 2.280483 3.226785 14 H 4.347379 4.812075 4.135350 3.217787 2.275810 15 H 2.530223 3.142531 3.999653 2.989248 3.758909 16 H 4.324725 3.991999 3.145870 3.752726 2.987108 11 12 13 14 15 11 C 0.000000 12 C 1.381435 0.000000 13 H 1.083313 2.148188 0.000000 14 H 2.149458 1.082399 2.493716 0.000000 15 H 1.083776 2.146079 1.818245 3.083204 0.000000 16 H 2.147075 1.082952 3.082699 1.817911 2.485922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.441233 -1.396387 0.508948 2 6 0 0.316725 1.420488 0.509396 3 6 0 1.229606 0.755474 -0.284141 4 6 0 1.289775 -0.654686 -0.285144 5 1 0 0.366099 -2.469374 0.394994 6 1 0 0.159855 2.485892 0.401736 7 1 0 1.793757 1.298174 -1.041938 8 1 0 1.896991 -1.145675 -1.045300 9 1 0 0.023950 1.038921 1.483055 10 1 0 0.108389 -1.041876 1.479253 11 6 0 -1.480760 0.634987 -0.251736 12 6 0 -1.429156 -0.745478 -0.255564 13 1 0 -2.035279 1.167311 0.511616 14 1 0 -1.930889 -1.324218 0.509232 15 1 0 -1.344438 1.194154 -1.170060 16 1 0 -1.242979 -1.289695 -1.173143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018070 3.8665565 2.4560381 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0539560678 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 0.000952 0.000951 0.028782 Ang= 3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112868844036 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.001190682 0.000626766 0.000176283 2 6 0.000140524 -0.000162849 0.000297514 3 6 -0.000272584 0.000682813 -0.000213195 4 6 -0.000312988 -0.001133507 -0.000559022 5 1 -0.000258466 0.000095000 0.000115286 6 1 0.000031658 0.000047603 0.000011643 7 1 0.000011569 0.000016805 -0.000023132 8 1 -0.000024096 -0.000025040 0.000011077 9 1 0.000154130 0.000041741 -0.000126090 10 1 -0.000027074 -0.000036132 0.000017912 11 6 0.000389411 -0.000828270 -0.000068374 12 6 -0.000772630 0.000675875 0.000284500 13 1 -0.000176252 -0.000021401 0.000048224 14 1 0.000102504 0.000016429 0.000081313 15 1 -0.000095186 0.000003399 0.000030848 16 1 -0.000081201 0.000000767 -0.000084788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190682 RMS 0.000366526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927786 RMS 0.000152475 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07922 0.00242 0.00643 0.00681 0.00870 Eigenvalues --- 0.01129 0.01358 0.01472 0.01510 0.01867 Eigenvalues --- 0.02089 0.02318 0.02568 0.02684 0.03046 Eigenvalues --- 0.03251 0.03796 0.04290 0.04718 0.05333 Eigenvalues --- 0.05780 0.06116 0.06520 0.07892 0.09061 Eigenvalues --- 0.10748 0.10991 0.12049 0.21821 0.22792 Eigenvalues --- 0.24973 0.26135 0.26412 0.27084 0.27247 Eigenvalues --- 0.27359 0.27680 0.27969 0.39517 0.61776 Eigenvalues --- 0.63317 0.69580 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D4 D15 1 0.57852 0.49202 0.22796 0.19820 -0.18552 D16 A17 D46 D43 R9 1 -0.16047 0.15846 -0.14618 0.14590 0.13715 RFO step: Lambda0=4.637123288D-06 Lambda=-2.45877891D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310287 RMS(Int)= 0.00001762 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60530 0.00093 0.00000 0.00215 0.00215 2.60745 R2 2.04399 0.00011 0.00000 0.00053 0.00053 2.04452 R3 2.05099 0.00003 0.00000 0.00023 0.00023 2.05122 R4 4.01162 -0.00042 0.00000 -0.01431 -0.01431 3.99731 R5 2.60843 0.00036 0.00000 -0.00065 -0.00065 2.60779 R6 2.04517 -0.00004 0.00000 -0.00067 -0.00067 2.04450 R7 2.05218 -0.00002 0.00000 -0.00078 -0.00077 2.05141 R8 3.97620 -0.00014 0.00000 0.01919 0.01919 3.99538 R9 2.66724 -0.00051 0.00000 -0.00098 -0.00098 2.66626 R10 2.05889 0.00000 0.00000 0.00029 0.00029 2.05918 R11 2.05938 0.00000 0.00000 -0.00017 -0.00017 2.05922 R12 4.40627 -0.00008 0.00000 0.00078 0.00077 4.40704 R13 4.30949 -0.00007 0.00000 -0.01309 -0.01309 4.29640 R14 4.41626 -0.00005 0.00000 -0.01084 -0.01084 4.40542 R15 2.61053 0.00076 0.00000 0.00073 0.00073 2.61126 R16 2.04716 -0.00003 0.00000 -0.00109 -0.00109 2.04607 R17 2.04804 -0.00003 0.00000 -0.00084 -0.00084 2.04720 R18 2.04544 0.00010 0.00000 0.00065 0.00065 2.04609 R19 2.04648 0.00009 0.00000 0.00063 0.00063 2.04711 A1 2.11269 0.00001 0.00000 -0.00172 -0.00174 2.11094 A2 2.12700 -0.00011 0.00000 -0.00172 -0.00174 2.12526 A3 1.74152 -0.00013 0.00000 0.00157 0.00157 1.74309 A4 1.97894 0.00002 0.00000 -0.00030 -0.00032 1.97862 A5 1.77729 0.00018 0.00000 0.00736 0.00736 1.78465 A6 2.10941 0.00001 0.00000 0.00180 0.00179 2.11120 A7 2.12288 0.00005 0.00000 0.00240 0.00235 2.12522 A8 1.74890 -0.00008 0.00000 -0.00477 -0.00476 1.74414 A9 1.97795 -0.00003 0.00000 0.00072 0.00069 1.97865 A10 1.78001 -0.00002 0.00000 0.00116 0.00116 1.78118 A11 2.10592 0.00012 0.00000 0.00125 0.00125 2.10717 A12 2.09708 -0.00004 0.00000 -0.00046 -0.00047 2.09662 A13 2.06586 -0.00007 0.00000 -0.00033 -0.00034 2.06553 A14 2.10697 0.00002 0.00000 0.00013 0.00014 2.10710 A15 2.09708 0.00001 0.00000 -0.00039 -0.00040 2.09669 A16 2.06505 -0.00002 0.00000 0.00045 0.00045 2.06550 A17 1.41186 -0.00003 0.00000 0.00897 0.00898 1.42084 A18 1.92000 -0.00008 0.00000 -0.00276 -0.00276 1.91723 A19 1.56974 0.00001 0.00000 -0.00601 -0.00601 1.56373 A20 1.57724 -0.00001 0.00000 -0.00571 -0.00570 1.57155 A21 1.72245 -0.00007 0.00000 -0.00123 -0.00122 1.72123 A22 2.04864 -0.00001 0.00000 -0.00622 -0.00623 2.04242 A23 2.10844 0.00002 0.00000 0.00181 0.00178 2.11023 A24 2.10428 0.00002 0.00000 0.00144 0.00141 2.10569 A25 1.99098 0.00000 0.00000 0.00292 0.00287 1.99385 A26 1.91593 0.00005 0.00000 0.00291 0.00291 1.91884 A27 1.56080 0.00000 0.00000 0.00267 0.00267 1.56347 A28 1.57038 -0.00002 0.00000 0.00133 0.00133 1.57171 A29 1.72062 0.00002 0.00000 0.00047 0.00047 1.72108 A30 1.27933 0.00000 0.00000 0.00306 0.00307 1.28240 A31 2.03995 0.00000 0.00000 0.00314 0.00314 2.04309 A32 2.11184 -0.00001 0.00000 -0.00181 -0.00182 2.11002 A33 2.10708 -0.00004 0.00000 -0.00171 -0.00172 2.10536 A34 1.99289 0.00005 0.00000 0.00084 0.00083 1.99372 D1 2.96260 0.00020 0.00000 0.01106 0.01105 2.97365 D2 0.00355 0.00014 0.00000 0.00982 0.00982 0.01336 D3 -0.58233 -0.00003 0.00000 -0.00021 -0.00021 -0.58254 D4 2.74180 -0.00009 0.00000 -0.00144 -0.00144 2.74036 D5 1.03784 0.00006 0.00000 0.00155 0.00155 1.03938 D6 -1.92122 0.00000 0.00000 0.00032 0.00031 -1.92090 D7 -0.90817 0.00006 0.00000 -0.00217 -0.00217 -0.91034 D8 -3.05385 0.00006 0.00000 -0.00198 -0.00198 -3.05583 D9 1.23641 0.00002 0.00000 -0.00279 -0.00279 1.23363 D10 -3.08649 0.00004 0.00000 -0.00352 -0.00352 -3.09001 D11 1.05101 0.00004 0.00000 -0.00333 -0.00333 1.04768 D12 -0.94191 -0.00001 0.00000 -0.00414 -0.00414 -0.94605 D13 -2.97393 0.00001 0.00000 0.00116 0.00117 -2.97276 D14 -0.01633 0.00004 0.00000 0.00400 0.00401 -0.01233 D15 0.59546 -0.00006 0.00000 -0.01273 -0.01274 0.58272 D16 -2.73013 -0.00003 0.00000 -0.00989 -0.00990 -2.74003 D17 -1.04193 -0.00006 0.00000 -0.00001 -0.00001 -1.04194 D18 1.91567 -0.00003 0.00000 0.00283 0.00283 1.91850 D19 -2.15321 0.00007 0.00000 0.01147 0.01148 -2.14173 D20 1.38666 0.00000 0.00000 -0.00167 -0.00167 1.38499 D21 0.90894 0.00003 0.00000 -0.00200 -0.00199 0.90695 D22 3.05568 0.00004 0.00000 -0.00328 -0.00327 3.05241 D23 -1.23652 0.00004 0.00000 -0.00041 -0.00039 -1.23692 D24 3.08750 0.00001 0.00000 -0.00145 -0.00145 3.08605 D25 -1.04895 0.00001 0.00000 -0.00273 -0.00273 -1.05168 D26 0.94204 0.00001 0.00000 0.00015 0.00015 0.94218 D27 -0.00341 0.00001 0.00000 0.00502 0.00501 0.00161 D28 2.95893 0.00007 0.00000 0.00614 0.00614 2.96507 D29 -2.96423 -0.00002 0.00000 0.00224 0.00224 -2.96199 D30 -0.00189 0.00004 0.00000 0.00337 0.00337 0.00147 D31 -2.15349 -0.00001 0.00000 -0.00131 -0.00133 -2.15482 D32 -0.00029 0.00001 0.00000 0.00252 0.00251 0.00223 D33 0.45574 0.00003 0.00000 0.00317 0.00316 0.45890 D34 1.77557 0.00004 0.00000 0.00701 0.00700 1.78257 D35 -1.78591 0.00003 0.00000 -0.00031 -0.00032 -1.78623 D36 -0.45763 0.00001 0.00000 0.00259 0.00259 -0.45503 D37 -0.00160 0.00002 0.00000 0.00324 0.00324 0.00164 D38 1.31823 0.00004 0.00000 0.00708 0.00708 1.32531 D39 -2.24325 0.00003 0.00000 -0.00024 -0.00024 -2.24349 D40 -1.78858 0.00004 0.00000 0.01113 0.01114 -1.77744 D41 -1.33256 0.00005 0.00000 0.01179 0.01179 -1.32077 D42 -0.01272 0.00007 0.00000 0.01563 0.01563 0.00291 D43 2.70898 0.00006 0.00000 0.00830 0.00831 2.71729 D44 1.79542 -0.00005 0.00000 -0.00589 -0.00589 1.78953 D45 2.25145 -0.00004 0.00000 -0.00524 -0.00524 2.24620 D46 -2.71190 -0.00002 0.00000 -0.00140 -0.00140 -2.71331 D47 0.00980 -0.00003 0.00000 -0.00872 -0.00872 0.00108 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.009540 0.001800 NO RMS Displacement 0.003103 0.001200 NO Predicted change in Energy=-1.001129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699009 1.291675 0.489233 2 6 0 -0.068093 -1.457888 0.516884 3 6 0 -1.068737 -0.972105 -0.299862 4 6 0 -1.384871 0.402886 -0.312958 5 1 0 -0.827902 2.359604 0.373232 6 1 0 0.283676 -2.476462 0.420555 7 1 0 -1.510017 -1.611728 -1.063760 8 1 0 -2.059113 0.771381 -1.085640 9 1 0 0.138767 -1.021029 1.488891 10 1 0 -0.324533 1.006980 1.467463 11 6 0 1.575077 -0.351541 -0.222108 12 6 0 1.265188 0.994992 -0.237633 13 1 0 2.197968 -0.769907 0.558465 14 1 0 1.640936 1.660835 0.529048 15 1 0 1.556633 -0.933017 -1.135974 16 1 0 0.998145 1.489218 -1.163881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821155 0.000000 3 C 2.425709 1.379981 0.000000 4 C 1.379805 2.425906 1.410926 0.000000 5 H 1.081916 3.895021 3.407541 2.147048 0.000000 6 H 3.894771 1.081903 2.147350 3.407747 4.962397 7 H 3.391057 2.145051 1.089672 2.153610 4.278049 8 H 2.144950 3.391442 2.153609 1.089691 2.483272 9 H 2.655144 1.085558 2.158726 2.756024 3.688879 10 H 1.085458 2.654230 2.755731 2.158506 1.811163 11 C 2.894415 2.114266 2.716781 3.055930 3.671382 12 C 2.115284 2.891981 3.052958 2.716446 2.572226 13 H 3.556317 2.368561 3.383633 3.869309 4.357068 14 H 2.369221 3.556313 3.868047 3.383329 2.570548 15 H 3.560684 2.376376 2.755572 3.333832 4.336480 16 H 2.377423 3.556300 3.328159 2.753716 2.540617 6 7 8 9 10 6 H 0.000000 7 H 2.483604 0.000000 8 H 4.278524 2.445648 0.000000 9 H 1.811250 3.095713 3.830355 0.000000 10 H 3.687859 3.830156 3.095579 2.080368 0.000000 11 C 2.568272 3.437187 3.900510 2.332106 2.882490 12 C 3.667093 3.896055 3.438037 2.883410 2.331246 13 H 2.568241 4.133936 4.816782 2.273558 3.216616 14 H 4.355589 4.814064 4.133849 3.220281 2.274031 15 H 2.534842 3.141688 3.997639 2.984628 3.752367 16 H 4.329841 3.989582 3.141375 3.751943 2.984293 11 12 13 14 15 11 C 0.000000 12 C 1.381820 0.000000 13 H 1.082735 2.149121 0.000000 14 H 2.149007 1.082743 2.493924 0.000000 15 H 1.083330 2.146899 1.819076 3.083418 0.000000 16 H 2.146668 1.083285 3.083780 1.818967 2.485942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.394520 -1.407006 0.509770 2 6 0 0.364588 1.413991 0.509730 3 6 0 1.252138 0.718114 -0.285480 4 6 0 1.267706 -0.692726 -0.284717 5 1 0 0.294460 -2.478920 0.402390 6 1 0 0.239989 2.483178 0.400974 7 1 0 1.832590 1.241509 -1.044769 8 1 0 1.860711 -1.203976 -1.042606 9 1 0 0.052883 1.040692 1.480257 10 1 0 0.072976 -1.039578 1.479216 11 6 0 -1.464132 0.676497 -0.253163 12 6 0 -1.448549 -0.705234 -0.255109 13 1 0 -1.996465 1.225592 0.513278 14 1 0 -1.970631 -1.268193 0.508329 15 1 0 -1.306591 1.231823 -1.169895 16 1 0 -1.277544 -1.253947 -1.173357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983064 3.8668633 2.4556358 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0478139884 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000613 0.000067 0.015056 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112861346682 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 -0.000125119 -0.000158451 -0.000004097 2 6 -0.000163618 0.000104842 -0.000140864 3 6 0.000134344 -0.000290597 0.000183223 4 6 -0.000017503 0.000198559 0.000046294 5 1 0.000117823 -0.000012580 -0.000054879 6 1 -0.000011563 -0.000003690 -0.000009411 7 1 0.000003851 0.000000481 -0.000002081 8 1 0.000019106 0.000002753 -0.000019141 9 1 -0.000044578 -0.000012534 0.000014647 10 1 -0.000032923 0.000007128 0.000077087 11 6 -0.000182632 0.000110189 0.000014703 12 6 0.000164071 -0.000033563 -0.000072484 13 1 0.000088245 0.000010574 -0.000032839 14 1 -0.000019315 0.000027350 0.000007142 15 1 0.000045589 0.000001786 0.000001930 16 1 0.000024224 0.000047752 -0.000009229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290597 RMS 0.000091059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243333 RMS 0.000041686 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07553 0.00262 0.00556 0.00672 0.00826 Eigenvalues --- 0.01101 0.01343 0.01469 0.01507 0.01860 Eigenvalues --- 0.02086 0.02309 0.02550 0.02685 0.03021 Eigenvalues --- 0.03316 0.03797 0.04296 0.04766 0.05340 Eigenvalues --- 0.05779 0.06113 0.06522 0.07889 0.09118 Eigenvalues --- 0.10754 0.10992 0.12049 0.21827 0.22794 Eigenvalues --- 0.24978 0.26135 0.26414 0.27085 0.27249 Eigenvalues --- 0.27359 0.27680 0.27968 0.39689 0.61752 Eigenvalues --- 0.63324 0.69694 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D4 D15 1 0.57154 0.50006 0.22629 0.19404 -0.19017 D16 A17 D43 D46 R9 1 -0.16158 0.15960 0.14786 -0.14592 0.13307 RFO step: Lambda0=7.191249006D-08 Lambda=-2.89057235D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180243 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60745 -0.00007 0.00000 0.00008 0.00008 2.60753 R2 2.04452 -0.00002 0.00000 -0.00002 -0.00002 2.04450 R3 2.05122 0.00002 0.00000 0.00027 0.00027 2.05149 R4 3.99731 -0.00001 0.00000 -0.00228 -0.00228 3.99503 R5 2.60779 -0.00024 0.00000 -0.00033 -0.00033 2.60745 R6 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 R7 2.05141 0.00000 0.00000 -0.00005 -0.00005 2.05136 R8 3.99538 0.00008 0.00000 0.00198 0.00198 3.99736 R9 2.66626 0.00013 0.00000 0.00027 0.00027 2.66654 R10 2.05918 0.00000 0.00000 -0.00003 -0.00003 2.05916 R11 2.05922 0.00000 0.00000 -0.00006 -0.00006 2.05915 R12 4.40704 0.00001 0.00000 0.00081 0.00081 4.40785 R13 4.29640 0.00003 0.00000 0.00165 0.00165 4.29805 R14 4.40542 0.00005 0.00000 0.00464 0.00464 4.41006 R15 2.61126 -0.00009 0.00000 -0.00002 -0.00002 2.61124 R16 2.04607 0.00001 0.00000 0.00007 0.00007 2.04614 R17 2.04720 0.00000 0.00000 -0.00004 -0.00004 2.04716 R18 2.04609 0.00002 0.00000 0.00010 0.00010 2.04618 R19 2.04711 0.00002 0.00000 0.00010 0.00010 2.04721 A1 2.11094 0.00002 0.00000 0.00030 0.00030 2.11124 A2 2.12526 0.00002 0.00000 -0.00015 -0.00015 2.12511 A3 1.74309 0.00006 0.00000 0.00094 0.00094 1.74403 A4 1.97862 -0.00003 0.00000 -0.00007 -0.00007 1.97855 A5 1.78465 -0.00013 0.00000 -0.00465 -0.00465 1.78000 A6 2.11120 -0.00003 0.00000 0.00002 0.00002 2.11122 A7 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A8 1.74414 0.00004 0.00000 -0.00056 -0.00056 1.74358 A9 1.97865 0.00002 0.00000 -0.00002 -0.00002 1.97863 A10 1.78118 0.00001 0.00000 0.00109 0.00109 1.78227 A11 2.10717 -0.00004 0.00000 -0.00049 -0.00049 2.10668 A12 2.09662 0.00001 0.00000 0.00030 0.00030 2.09691 A13 2.06553 0.00002 0.00000 0.00006 0.00006 2.06559 A14 2.10710 -0.00003 0.00000 -0.00037 -0.00037 2.10674 A15 2.09669 0.00002 0.00000 0.00018 0.00018 2.09687 A16 2.06550 0.00001 0.00000 0.00002 0.00002 2.06552 A17 1.42084 0.00003 0.00000 -0.00009 -0.00009 1.42075 A18 1.91723 0.00004 0.00000 0.00126 0.00126 1.91850 A19 1.56373 0.00000 0.00000 -0.00028 -0.00028 1.56345 A20 1.57155 -0.00001 0.00000 -0.00030 -0.00030 1.57125 A21 1.72123 0.00002 0.00000 0.00048 0.00048 1.72171 A22 2.04242 -0.00001 0.00000 -0.00025 -0.00025 2.04217 A23 2.11023 -0.00003 0.00000 -0.00018 -0.00018 2.11005 A24 2.10569 0.00002 0.00000 0.00007 0.00007 2.10576 A25 1.99385 0.00000 0.00000 -0.00022 -0.00022 1.99364 A26 1.91884 -0.00007 0.00000 -0.00170 -0.00170 1.91714 A27 1.56347 0.00002 0.00000 0.00118 0.00118 1.56465 A28 1.57171 0.00003 0.00000 0.00051 0.00051 1.57223 A29 1.72108 -0.00005 0.00000 -0.00090 -0.00090 1.72019 A30 1.28240 0.00001 0.00000 0.00097 0.00097 1.28337 A31 2.04309 0.00002 0.00000 -0.00003 -0.00003 2.04306 A32 2.11002 0.00002 0.00000 0.00011 0.00011 2.11013 A33 2.10536 0.00002 0.00000 0.00042 0.00042 2.10579 A34 1.99372 -0.00003 0.00000 -0.00051 -0.00051 1.99321 D1 2.97365 -0.00007 0.00000 -0.00224 -0.00224 2.97142 D2 0.01336 -0.00005 0.00000 -0.00115 -0.00115 0.01221 D3 -0.58254 -0.00003 0.00000 -0.00203 -0.00203 -0.58457 D4 2.74036 -0.00001 0.00000 -0.00095 -0.00095 2.73941 D5 1.03938 0.00004 0.00000 0.00273 0.00273 1.04212 D6 -1.92090 0.00006 0.00000 0.00381 0.00381 -1.91709 D7 -0.91034 0.00000 0.00000 0.00057 0.00057 -0.90976 D8 -3.05583 -0.00001 0.00000 0.00034 0.00034 -3.05549 D9 1.23363 0.00002 0.00000 0.00086 0.00086 1.23448 D10 -3.09001 0.00000 0.00000 0.00158 0.00158 -3.08844 D11 1.04768 -0.00001 0.00000 0.00134 0.00134 1.04902 D12 -0.94605 0.00002 0.00000 0.00186 0.00186 -0.94419 D13 -2.97276 0.00002 0.00000 0.00102 0.00102 -2.97173 D14 -0.01233 -0.00002 0.00000 0.00016 0.00016 -0.01216 D15 0.58272 0.00003 0.00000 0.00104 0.00104 0.58376 D16 -2.74003 0.00000 0.00000 0.00018 0.00018 -2.73985 D17 -1.04194 0.00004 0.00000 0.00199 0.00199 -1.03995 D18 1.91850 0.00001 0.00000 0.00113 0.00113 1.91962 D19 -2.14173 -0.00003 0.00000 0.00059 0.00059 -2.14114 D20 1.38499 0.00000 0.00000 0.00059 0.00059 1.38559 D21 0.90695 0.00004 0.00000 0.00158 0.00158 0.90853 D22 3.05241 0.00001 0.00000 0.00155 0.00155 3.05396 D23 -1.23692 0.00001 0.00000 0.00134 0.00134 -1.23558 D24 3.08605 0.00002 0.00000 0.00178 0.00178 3.08783 D25 -1.05168 0.00000 0.00000 0.00175 0.00175 -1.04993 D26 0.94218 0.00000 0.00000 0.00154 0.00154 0.94372 D27 0.00161 -0.00002 0.00000 -0.00225 -0.00225 -0.00065 D28 2.96507 -0.00004 0.00000 -0.00330 -0.00330 2.96177 D29 -2.96199 0.00001 0.00000 -0.00143 -0.00143 -2.96342 D30 0.00147 -0.00001 0.00000 -0.00248 -0.00248 -0.00101 D31 -2.15482 0.00001 0.00000 0.00169 0.00169 -2.15313 D32 0.00223 0.00000 0.00000 -0.00168 -0.00168 0.00054 D33 0.45890 0.00000 0.00000 -0.00192 -0.00192 0.45698 D34 1.78257 -0.00002 0.00000 -0.00131 -0.00131 1.78127 D35 -1.78623 0.00000 0.00000 -0.00138 -0.00138 -1.78760 D36 -0.45503 0.00000 0.00000 -0.00130 -0.00130 -0.45633 D37 0.00164 0.00001 0.00000 -0.00154 -0.00154 0.00010 D38 1.32531 -0.00001 0.00000 -0.00092 -0.00092 1.32439 D39 -2.24349 0.00000 0.00000 -0.00099 -0.00099 -2.24448 D40 -1.77744 -0.00002 0.00000 -0.00211 -0.00211 -1.77955 D41 -1.32077 -0.00002 0.00000 -0.00235 -0.00235 -1.32311 D42 0.00291 -0.00004 0.00000 -0.00173 -0.00173 0.00118 D43 2.71729 -0.00002 0.00000 -0.00180 -0.00180 2.71549 D44 1.78953 0.00003 0.00000 -0.00116 -0.00116 1.78837 D45 2.24620 0.00003 0.00000 -0.00140 -0.00140 2.24480 D46 -2.71331 0.00001 0.00000 -0.00079 -0.00079 -2.71409 D47 0.00108 0.00003 0.00000 -0.00085 -0.00085 0.00022 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007607 0.001800 NO RMS Displacement 0.001803 0.001200 NO Predicted change in Energy=-1.409358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698245 1.290373 0.489232 2 6 0 -0.068603 -1.458508 0.517524 3 6 0 -1.069487 -0.973358 -0.299007 4 6 0 -1.384265 0.402079 -0.313440 5 1 0 -0.823876 2.358487 0.371483 6 1 0 0.283077 -2.477170 0.421819 7 1 0 -1.511463 -1.613342 -1.062180 8 1 0 -2.056341 0.770901 -1.087803 9 1 0 0.138731 -1.020932 1.489079 10 1 0 -0.326960 1.005989 1.468930 11 6 0 1.573994 -0.350284 -0.222927 12 6 0 1.265219 0.996510 -0.237248 13 1 0 2.197873 -0.769412 0.556498 14 1 0 1.641466 1.661476 0.530020 15 1 0 1.554400 -0.931134 -1.137141 16 1 0 0.998594 1.492220 -1.162884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820213 0.000000 3 C 2.425618 1.379804 0.000000 4 C 1.379846 2.425541 1.411071 0.000000 5 H 1.081904 3.893741 3.407503 2.147252 0.000000 6 H 3.893831 1.081902 2.147200 3.407449 4.960994 7 H 3.391131 2.145060 1.089659 2.153767 4.278270 8 H 2.145068 3.390935 2.153722 1.089657 2.483730 9 H 2.653744 1.085532 2.158542 2.755640 3.687290 10 H 1.085603 2.654368 2.755860 2.158575 1.811233 11 C 2.891712 2.115314 2.716984 3.053774 3.666135 12 C 2.114076 2.894111 3.055330 2.716416 2.567071 13 H 3.554537 2.369237 3.383655 3.867931 4.353039 14 H 2.369309 3.557920 3.870258 3.384162 2.566879 15 H 3.557330 2.377011 2.754820 3.330419 4.330561 16 H 2.376866 3.559421 3.332014 2.754628 2.534976 6 7 8 9 10 6 H 0.000000 7 H 2.483712 0.000000 8 H 4.278060 2.445846 0.000000 9 H 1.811218 3.095644 3.830055 0.000000 10 H 3.687952 3.830205 3.095627 2.079828 0.000000 11 C 2.570178 3.437980 3.896716 2.332534 2.883658 12 C 3.669527 3.898949 3.436146 2.884311 2.333702 13 H 2.569245 4.134188 4.814002 2.274430 3.218596 14 H 4.357215 4.816689 4.133309 3.220764 2.277260 15 H 2.537095 3.141742 3.992093 2.984831 3.752809 16 H 4.333510 3.994376 3.139835 3.753426 2.986630 11 12 13 14 15 11 C 0.000000 12 C 1.381810 0.000000 13 H 1.082772 2.149036 0.000000 14 H 2.149107 1.082794 2.493894 0.000000 15 H 1.083310 2.146915 1.818963 3.083608 0.000000 16 H 2.146957 1.083337 3.083751 1.818751 2.486408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.367745 -1.412517 0.510336 2 6 0 0.391498 1.407595 0.509508 3 6 0 1.266130 0.695442 -0.285298 4 6 0 1.253986 -0.715576 -0.285166 5 1 0 0.244505 -2.481877 0.401725 6 1 0 0.286934 2.478935 0.400847 7 1 0 1.856836 1.207727 -1.044236 8 1 0 1.835044 -1.238022 -1.044623 9 1 0 0.072463 1.040081 1.479832 10 1 0 0.056315 -1.039684 1.481181 11 6 0 -1.450666 0.701965 -0.254085 12 6 0 -1.462017 -0.679798 -0.254133 13 1 0 -1.973276 1.262245 0.511004 14 1 0 -1.994644 -1.231557 0.510271 15 1 0 -1.282004 1.252908 -1.171458 16 1 0 -1.302223 -1.233418 -1.171516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992288 3.8664606 2.4560435 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0496136497 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000261 -0.000053 0.009240 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860491051 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.000030612 0.000021416 -0.000041057 2 6 -0.000059463 0.000037926 -0.000022829 3 6 0.000041683 -0.000026011 0.000042961 4 6 -0.000007620 0.000035331 0.000022017 5 1 -0.000049283 0.000013691 0.000012439 6 1 0.000017618 0.000014239 -0.000016414 7 1 0.000006150 0.000001848 -0.000005254 8 1 -0.000010821 -0.000000017 0.000009932 9 1 -0.000009587 -0.000010574 0.000019123 10 1 0.000016390 -0.000002714 -0.000030456 11 6 0.000014782 0.000018784 -0.000003896 12 6 -0.000078054 -0.000094960 0.000040803 13 1 0.000031154 -0.000003611 -0.000020951 14 1 -0.000005222 -0.000003006 0.000007880 15 1 0.000025630 0.000000069 -0.000000193 16 1 0.000036030 -0.000002410 -0.000014108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094960 RMS 0.000029326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050823 RMS 0.000015651 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07575 0.00175 0.00646 0.00674 0.00850 Eigenvalues --- 0.01076 0.01329 0.01467 0.01634 0.01857 Eigenvalues --- 0.02083 0.02467 0.02660 0.02703 0.03022 Eigenvalues --- 0.03538 0.03834 0.04295 0.04739 0.05360 Eigenvalues --- 0.05838 0.06170 0.06536 0.07926 0.09132 Eigenvalues --- 0.10752 0.10994 0.12092 0.21827 0.22793 Eigenvalues --- 0.24979 0.26135 0.26414 0.27089 0.27250 Eigenvalues --- 0.27365 0.27681 0.27968 0.39695 0.61746 Eigenvalues --- 0.63323 0.69735 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D4 D15 1 0.56906 0.50140 0.22591 0.19434 -0.19072 D16 A17 D43 D46 R9 1 -0.16302 0.16053 0.14869 -0.14606 0.13290 RFO step: Lambda0=2.064398374D-09 Lambda=-6.35548128D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080551 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60753 -0.00004 0.00000 -0.00016 -0.00016 2.60737 R2 2.04450 0.00002 0.00000 0.00002 0.00002 2.04452 R3 2.05149 -0.00001 0.00000 -0.00011 -0.00011 2.05139 R4 3.99503 0.00003 0.00000 0.00139 0.00139 3.99641 R5 2.60745 -0.00004 0.00000 -0.00001 -0.00001 2.60745 R6 2.04450 -0.00001 0.00000 0.00003 0.00003 2.04453 R7 2.05136 0.00000 0.00000 0.00006 0.00006 2.05142 R8 3.99736 -0.00001 0.00000 -0.00123 -0.00123 3.99614 R9 2.66654 0.00002 0.00000 0.00009 0.00009 2.66663 R10 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R11 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R12 4.40785 0.00000 0.00000 0.00100 0.00100 4.40885 R13 4.29805 0.00002 0.00000 0.00270 0.00270 4.30076 R14 4.41006 -0.00003 0.00000 -0.00156 -0.00156 4.40850 R15 2.61124 -0.00004 0.00000 -0.00009 -0.00009 2.61115 R16 2.04614 0.00000 0.00000 0.00004 0.00004 2.04618 R17 2.04716 0.00000 0.00000 0.00006 0.00006 2.04721 R18 2.04618 0.00000 0.00000 -0.00003 -0.00003 2.04616 R19 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04719 A1 2.11124 -0.00001 0.00000 -0.00008 -0.00008 2.11115 A2 2.12511 -0.00001 0.00000 0.00007 0.00007 2.12518 A3 1.74403 0.00000 0.00000 -0.00001 -0.00001 1.74401 A4 1.97855 0.00002 0.00000 0.00008 0.00008 1.97863 A5 1.78000 0.00005 0.00000 0.00128 0.00128 1.78128 A6 2.11122 0.00000 0.00000 -0.00003 -0.00003 2.11118 A7 2.12522 0.00001 0.00000 -0.00012 -0.00012 2.12510 A8 1.74358 0.00002 0.00000 0.00044 0.00044 1.74401 A9 1.97863 -0.00001 0.00000 -0.00001 -0.00001 1.97862 A10 1.78227 -0.00002 0.00000 -0.00112 -0.00112 1.78115 A11 2.10668 0.00002 0.00000 0.00009 0.00009 2.10677 A12 2.09691 -0.00001 0.00000 -0.00003 -0.00003 2.09688 A13 2.06559 -0.00001 0.00000 -0.00008 -0.00008 2.06551 A14 2.10674 -0.00001 0.00000 0.00005 0.00005 2.10678 A15 2.09687 0.00000 0.00000 0.00001 0.00001 2.09688 A16 2.06552 0.00001 0.00000 -0.00005 -0.00005 2.06547 A17 1.42075 0.00000 0.00000 -0.00129 -0.00128 1.41947 A18 1.91850 -0.00003 0.00000 -0.00079 -0.00080 1.91770 A19 1.56345 0.00001 0.00000 0.00055 0.00055 1.56399 A20 1.57125 0.00002 0.00000 0.00094 0.00094 1.57219 A21 1.72171 -0.00002 0.00000 -0.00096 -0.00096 1.72075 A22 2.04217 0.00002 0.00000 0.00092 0.00092 2.04309 A23 2.11005 0.00002 0.00000 0.00016 0.00016 2.11020 A24 2.10576 0.00000 0.00000 -0.00006 -0.00006 2.10570 A25 1.99364 -0.00001 0.00000 -0.00037 -0.00037 1.99327 A26 1.91714 0.00004 0.00000 0.00089 0.00089 1.91803 A27 1.56465 -0.00002 0.00000 -0.00051 -0.00051 1.56414 A28 1.57223 0.00000 0.00000 -0.00043 -0.00043 1.57179 A29 1.72019 0.00003 0.00000 0.00118 0.00118 1.72137 A30 1.28337 -0.00001 0.00000 -0.00094 -0.00094 1.28242 A31 2.04306 0.00000 0.00000 -0.00042 -0.00042 2.04264 A32 2.11013 0.00000 0.00000 0.00001 0.00001 2.11015 A33 2.10579 -0.00001 0.00000 -0.00010 -0.00010 2.10569 A34 1.99321 0.00001 0.00000 0.00008 0.00008 1.99329 D1 2.97142 0.00002 0.00000 0.00005 0.00005 2.97147 D2 0.01221 0.00002 0.00000 -0.00003 -0.00003 0.01219 D3 -0.58457 0.00000 0.00000 0.00027 0.00027 -0.58431 D4 2.73941 0.00000 0.00000 0.00019 0.00019 2.73960 D5 1.04212 -0.00004 0.00000 -0.00149 -0.00149 1.04063 D6 -1.91709 -0.00003 0.00000 -0.00157 -0.00157 -1.91865 D7 -0.90976 0.00001 0.00000 0.00124 0.00124 -0.90853 D8 -3.05549 0.00001 0.00000 0.00124 0.00124 -3.05426 D9 1.23448 0.00000 0.00000 0.00115 0.00115 1.23564 D10 -3.08844 0.00000 0.00000 0.00087 0.00087 -3.08757 D11 1.04902 0.00000 0.00000 0.00087 0.00087 1.04989 D12 -0.94419 -0.00001 0.00000 0.00079 0.00079 -0.94340 D13 -2.97173 0.00001 0.00000 0.00013 0.00013 -2.97161 D14 -0.01216 0.00001 0.00000 0.00003 0.00003 -0.01213 D15 0.58376 0.00001 0.00000 0.00062 0.00062 0.58438 D16 -2.73985 0.00001 0.00000 0.00052 0.00052 -2.73933 D17 -1.03995 -0.00001 0.00000 -0.00096 -0.00096 -1.04091 D18 1.91962 -0.00001 0.00000 -0.00105 -0.00105 1.91857 D19 -2.14114 -0.00002 0.00000 -0.00130 -0.00130 -2.14245 D20 1.38559 -0.00002 0.00000 -0.00085 -0.00085 1.38474 D21 0.90853 -0.00002 0.00000 0.00077 0.00077 0.90930 D22 3.05396 0.00000 0.00000 0.00100 0.00100 3.05496 D23 -1.23558 -0.00001 0.00000 0.00062 0.00062 -1.23496 D24 3.08783 -0.00002 0.00000 0.00050 0.00050 3.08833 D25 -1.04993 0.00000 0.00000 0.00072 0.00072 -1.04920 D26 0.94372 -0.00001 0.00000 0.00034 0.00035 0.94407 D27 -0.00065 0.00001 0.00000 0.00061 0.00061 -0.00004 D28 2.96177 0.00001 0.00000 0.00069 0.00069 2.96246 D29 -2.96342 0.00001 0.00000 0.00070 0.00070 -2.96272 D30 -0.00101 0.00001 0.00000 0.00078 0.00078 -0.00023 D31 -2.15313 -0.00002 0.00000 0.00063 0.00063 -2.15250 D32 0.00054 0.00000 0.00000 -0.00099 -0.00099 -0.00045 D33 0.45698 0.00000 0.00000 -0.00060 -0.00060 0.45638 D34 1.78127 0.00001 0.00000 -0.00101 -0.00101 1.78025 D35 -1.78760 -0.00002 0.00000 -0.00101 -0.00101 -1.78861 D36 -0.45633 0.00000 0.00000 -0.00072 -0.00072 -0.45706 D37 0.00010 0.00000 0.00000 -0.00033 -0.00033 -0.00023 D38 1.32439 0.00000 0.00000 -0.00075 -0.00075 1.32364 D39 -2.24448 -0.00002 0.00000 -0.00074 -0.00074 -2.24522 D40 -1.77955 0.00000 0.00000 -0.00121 -0.00121 -1.78076 D41 -1.32311 0.00000 0.00000 -0.00082 -0.00082 -1.32393 D42 0.00118 0.00000 0.00000 -0.00124 -0.00124 -0.00006 D43 2.71549 -0.00002 0.00000 -0.00123 -0.00123 2.71426 D44 1.78837 0.00001 0.00000 -0.00038 -0.00038 1.78799 D45 2.24480 0.00001 0.00000 0.00002 0.00002 2.24482 D46 -2.71409 0.00001 0.00000 -0.00040 -0.00040 -2.71450 D47 0.00022 -0.00001 0.00000 -0.00039 -0.00039 -0.00017 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002644 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-3.167425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698910 1.290972 0.488882 2 6 0 -0.068284 -1.457852 0.517588 3 6 0 -1.069348 -0.973043 -0.298919 4 6 0 -1.384838 0.402280 -0.313281 5 1 0 -0.825275 2.359002 0.371050 6 1 0 0.283914 -2.476333 0.421662 7 1 0 -1.510932 -1.613122 -1.062242 8 1 0 -2.057589 0.770648 -1.087285 9 1 0 0.138356 -1.020565 1.489457 10 1 0 -0.326726 1.006908 1.468268 11 6 0 1.574280 -0.351007 -0.223145 12 6 0 1.265436 0.995728 -0.236787 13 1 0 2.198707 -0.770535 0.555655 14 1 0 1.641221 1.660242 0.531078 15 1 0 1.554829 -0.931334 -1.137731 16 1 0 0.999274 1.491903 -1.162294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820381 0.000000 3 C 2.425617 1.379802 0.000000 4 C 1.379759 2.425644 1.411118 0.000000 5 H 1.081915 3.893955 3.407485 2.147133 0.000000 6 H 3.893976 1.081919 2.147192 3.407533 4.961182 7 H 3.391036 2.145042 1.089660 2.153761 4.278109 8 H 2.145005 3.391042 2.153741 1.089666 2.483588 9 H 2.654312 1.085564 2.158494 2.755807 3.687939 10 H 1.085546 2.654359 2.755838 2.158493 1.811242 11 C 2.893177 2.114666 2.716880 3.054823 3.668117 12 C 2.114810 2.892741 3.054691 2.716980 2.568862 13 H 3.556748 2.369199 3.384005 3.869411 4.355749 14 H 2.369463 3.555996 3.869144 3.384146 2.568556 15 H 3.558631 2.377352 2.755295 3.331649 4.332162 16 H 2.377097 3.558475 3.331752 2.755375 2.536137 6 7 8 9 10 6 H 0.000000 7 H 2.483661 0.000000 8 H 4.278135 2.445776 0.000000 9 H 1.811252 3.095552 3.830172 0.000000 10 H 3.687984 3.830193 3.095571 2.080240 0.000000 11 C 2.568625 3.437375 3.898117 2.333065 2.884204 12 C 3.667717 3.898165 3.437513 2.883690 2.332877 13 H 2.567905 4.133880 4.815657 2.275862 3.220245 14 H 4.354941 4.815563 4.134208 3.219289 2.275519 15 H 2.536524 3.141564 3.993601 2.986046 3.753433 16 H 4.332153 3.994036 3.141695 3.753060 2.985524 11 12 13 14 15 11 C 0.000000 12 C 1.381762 0.000000 13 H 1.082794 2.149104 0.000000 14 H 2.149060 1.082779 2.494007 0.000000 15 H 1.083339 2.146862 1.818788 3.083610 0.000000 16 H 2.146846 1.083325 3.083604 1.818775 2.486226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.381157 -1.409909 0.509658 2 6 0 0.378114 1.410470 0.509871 3 6 0 1.259482 0.706828 -0.285070 4 6 0 1.260973 -0.704290 -0.285177 5 1 0 0.268447 -2.480410 0.400731 6 1 0 0.263206 2.480769 0.401224 7 1 0 1.845116 1.224850 -1.044045 8 1 0 1.847543 -1.220924 -1.044384 9 1 0 0.063191 1.039960 1.480434 10 1 0 0.065383 -1.040278 1.480261 11 6 0 -1.457168 0.689516 -0.254181 12 6 0 -1.455800 -0.692246 -0.253865 13 1 0 -1.985322 1.245318 0.510398 14 1 0 -1.982814 -1.248687 0.511013 15 1 0 -1.293804 1.241707 -1.171798 16 1 0 -1.291500 -1.244518 -1.171250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992642 3.8661120 2.4557137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0473114661 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000146 -0.000001 -0.004544 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860196504 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 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 0.000003929 0.000006903 0.000001077 2 6 -0.000017393 0.000002013 -0.000017451 3 6 0.000011729 -0.000001297 0.000020893 4 6 0.000009912 -0.000018388 -0.000009663 5 1 -0.000003123 0.000002075 0.000001244 6 1 -0.000007089 -0.000001565 -0.000001220 7 1 0.000003065 0.000001517 -0.000002693 8 1 -0.000003923 -0.000000897 0.000002512 9 1 0.000011575 0.000001474 -0.000004579 10 1 0.000004737 0.000000409 0.000005420 11 6 -0.000030737 -0.000000403 0.000011854 12 6 0.000004671 -0.000005153 -0.000011319 13 1 0.000002126 0.000004002 -0.000000536 14 1 -0.000001580 0.000002980 0.000005811 15 1 0.000006100 0.000000744 0.000002878 16 1 0.000006000 0.000005584 -0.000004231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030737 RMS 0.000008612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026402 RMS 0.000004090 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07642 0.00205 0.00626 0.00708 0.00843 Eigenvalues --- 0.01087 0.01317 0.01463 0.01626 0.01858 Eigenvalues --- 0.02080 0.02463 0.02642 0.02733 0.03019 Eigenvalues --- 0.03554 0.03833 0.04294 0.04732 0.05361 Eigenvalues --- 0.05838 0.06164 0.06535 0.07940 0.09131 Eigenvalues --- 0.10750 0.10995 0.12097 0.21827 0.22793 Eigenvalues --- 0.24978 0.26135 0.26414 0.27089 0.27250 Eigenvalues --- 0.27365 0.27681 0.27965 0.39663 0.61725 Eigenvalues --- 0.63318 0.69694 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D4 D15 1 0.56867 0.50240 0.22533 0.19451 -0.19094 D16 A17 D43 D46 R9 1 -0.16348 0.16218 0.14834 -0.14505 0.13379 RFO step: Lambda0=2.801113508D-12 Lambda=-3.30114292D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014666 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00001 0.00000 0.00000 0.00000 2.60737 R2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R3 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R4 3.99641 0.00000 0.00000 0.00001 0.00001 3.99642 R5 2.60745 -0.00003 0.00000 -0.00005 -0.00005 2.60740 R6 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R7 2.05142 0.00000 0.00000 0.00000 0.00000 2.05142 R8 3.99614 0.00000 0.00000 0.00000 0.00000 3.99614 R9 2.66663 -0.00001 0.00000 -0.00003 -0.00003 2.66660 R10 2.05916 0.00000 0.00000 0.00002 0.00002 2.05917 R11 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R12 4.40885 0.00000 0.00000 -0.00045 -0.00045 4.40841 R13 4.30076 0.00000 0.00000 -0.00078 -0.00078 4.29998 R14 4.40850 0.00000 0.00000 -0.00014 -0.00014 4.40836 R15 2.61115 0.00000 0.00000 -0.00001 -0.00001 2.61114 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04620 R17 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R18 2.04616 0.00001 0.00000 0.00003 0.00003 2.04618 R19 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A2 2.12518 0.00000 0.00000 0.00004 0.00004 2.12522 A3 1.74401 0.00000 0.00000 0.00001 0.00001 1.74402 A4 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97863 A5 1.78128 0.00000 0.00000 0.00007 0.00007 1.78135 A6 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11113 A7 2.12510 0.00000 0.00000 0.00009 0.00009 2.12519 A8 1.74401 0.00000 0.00000 -0.00005 -0.00005 1.74396 A9 1.97862 0.00000 0.00000 -0.00002 -0.00002 1.97860 A10 1.78115 0.00000 0.00000 0.00024 0.00024 1.78140 A11 2.10677 0.00000 0.00000 0.00007 0.00007 2.10684 A12 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09686 A13 2.06551 0.00000 0.00000 -0.00005 -0.00005 2.06546 A14 2.10678 0.00000 0.00000 0.00008 0.00008 2.10686 A15 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09685 A16 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A17 1.41947 0.00000 0.00000 0.00032 0.00032 1.41979 A18 1.91770 0.00001 0.00000 0.00024 0.00024 1.91795 A19 1.56399 0.00000 0.00000 -0.00004 -0.00004 1.56396 A20 1.57219 0.00000 0.00000 -0.00003 -0.00003 1.57216 A21 1.72075 0.00001 0.00000 0.00032 0.00032 1.72107 A22 2.04309 0.00000 0.00000 -0.00002 -0.00002 2.04306 A23 2.11020 0.00000 0.00000 -0.00008 -0.00008 2.11013 A24 2.10570 0.00000 0.00000 0.00002 0.00002 2.10571 A25 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A26 1.91803 -0.00001 0.00000 -0.00017 -0.00017 1.91785 A27 1.56414 0.00000 0.00000 -0.00014 -0.00014 1.56400 A28 1.57179 0.00001 0.00000 0.00023 0.00023 1.57203 A29 1.72137 0.00000 0.00000 -0.00018 -0.00018 1.72119 A30 1.28242 0.00000 0.00000 -0.00016 -0.00016 1.28226 A31 2.04264 0.00001 0.00000 0.00024 0.00024 2.04288 A32 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A33 2.10569 0.00000 0.00000 0.00007 0.00007 2.10576 A34 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 D1 2.97147 0.00000 0.00000 0.00009 0.00009 2.97156 D2 0.01219 0.00000 0.00000 -0.00005 -0.00005 0.01213 D3 -0.58431 0.00000 0.00000 0.00010 0.00010 -0.58420 D4 2.73960 0.00000 0.00000 -0.00005 -0.00005 2.73955 D5 1.04063 0.00000 0.00000 0.00001 0.00001 1.04064 D6 -1.91865 0.00000 0.00000 -0.00013 -0.00013 -1.91879 D7 -0.90853 0.00001 0.00000 -0.00006 -0.00006 -0.90859 D8 -3.05426 0.00000 0.00000 0.00003 0.00003 -3.05422 D9 1.23564 0.00001 0.00000 0.00007 0.00007 1.23571 D10 -3.08757 0.00000 0.00000 -0.00006 -0.00006 -3.08763 D11 1.04989 0.00000 0.00000 0.00003 0.00003 1.04992 D12 -0.94340 0.00000 0.00000 0.00007 0.00007 -0.94333 D13 -2.97161 0.00000 0.00000 -0.00008 -0.00008 -2.97169 D14 -0.01213 0.00000 0.00000 -0.00014 -0.00014 -0.01227 D15 0.58438 0.00000 0.00000 -0.00014 -0.00014 0.58423 D16 -2.73933 0.00000 0.00000 -0.00020 -0.00020 -2.73953 D17 -1.04091 0.00000 0.00000 0.00016 0.00016 -1.04075 D18 1.91857 0.00000 0.00000 0.00010 0.00010 1.91867 D19 -2.14245 0.00000 0.00000 0.00025 0.00025 -2.14220 D20 1.38474 0.00000 0.00000 0.00021 0.00021 1.38494 D21 0.90930 0.00000 0.00000 -0.00025 -0.00025 0.90906 D22 3.05496 0.00000 0.00000 -0.00029 -0.00029 3.05467 D23 -1.23496 0.00000 0.00000 -0.00031 -0.00031 -1.23527 D24 3.08833 0.00000 0.00000 -0.00024 -0.00024 3.08809 D25 -1.04920 0.00000 0.00000 -0.00028 -0.00028 -1.04948 D26 0.94407 0.00000 0.00000 -0.00030 -0.00030 0.94376 D27 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D28 2.96246 0.00000 0.00000 0.00018 0.00018 2.96263 D29 -2.96272 0.00000 0.00000 0.00009 0.00009 -2.96263 D30 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D31 -2.15250 0.00000 0.00000 -0.00030 -0.00030 -2.15280 D32 -0.00045 0.00000 0.00000 0.00018 0.00018 -0.00027 D33 0.45638 0.00000 0.00000 0.00017 0.00017 0.45655 D34 1.78025 0.00000 0.00000 -0.00012 -0.00012 1.78013 D35 -1.78861 0.00000 0.00000 -0.00004 -0.00004 -1.78864 D36 -0.45706 0.00000 0.00000 0.00006 0.00006 -0.45700 D37 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D38 1.32364 0.00000 0.00000 -0.00024 -0.00024 1.32340 D39 -2.24522 0.00000 0.00000 -0.00016 -0.00016 -2.24538 D40 -1.78076 0.00000 0.00000 0.00009 0.00009 -1.78067 D41 -1.32393 0.00000 0.00000 0.00009 0.00009 -1.32384 D42 -0.00006 0.00000 0.00000 -0.00020 -0.00020 -0.00026 D43 2.71426 0.00000 0.00000 -0.00012 -0.00012 2.71414 D44 1.78799 0.00000 0.00000 0.00032 0.00032 1.78831 D45 2.24482 0.00001 0.00000 0.00031 0.00031 2.24513 D46 -2.71450 0.00000 0.00000 0.00002 0.00002 -2.71447 D47 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00007 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.650430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1147 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3331 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2759 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3329 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9603 -DE/DX = 0.0 ! ! A2 A(4,1,10) 121.7641 -DE/DX = 0.0 ! ! A3 A(4,1,12) 99.9246 -DE/DX = 0.0 ! ! A4 A(5,1,10) 113.3673 -DE/DX = 0.0 ! ! A5 A(5,1,12) 102.0598 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.962 -DE/DX = 0.0 ! ! A7 A(3,2,9) 121.7591 -DE/DX = 0.0 ! ! A8 A(3,2,11) 99.9245 -DE/DX = 0.0 ! ! A9 A(6,2,9) 113.3666 -DE/DX = 0.0 ! ! A10 A(6,2,11) 102.0526 -DE/DX = 0.0 ! ! A11 A(2,3,4) 120.709 -DE/DX = 0.0 ! ! A12 A(2,3,7) 120.1426 -DE/DX = 0.0 ! ! A13 A(4,3,7) 118.3449 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7098 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1423 -DE/DX = 0.0 ! ! A16 A(3,4,8) 118.3426 -DE/DX = 0.0 ! ! A17 A(2,9,13) 81.3295 -DE/DX = 0.0 ! ! A18 A(2,11,12) 109.8762 -DE/DX = 0.0 ! ! A19 A(2,11,13) 89.6103 -DE/DX = 0.0 ! ! A20 A(2,11,15) 90.0796 -DE/DX = 0.0 ! ! A21 A(9,11,12) 98.5917 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.0602 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.9056 -DE/DX = 0.0 ! ! A24 A(12,11,15) 120.6476 -DE/DX = 0.0 ! ! A25 A(13,11,15) 114.2058 -DE/DX = 0.0 ! ! A26 A(1,12,11) 109.8947 -DE/DX = 0.0 ! ! A27 A(1,12,14) 89.6188 -DE/DX = 0.0 ! ! A28 A(1,12,16) 90.0572 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.627 -DE/DX = 0.0 ! ! A30 A(10,12,14) 73.4775 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.0348 -DE/DX = 0.0 ! ! A32 A(11,12,14) 120.9026 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6472 -DE/DX = 0.0 ! ! A34 A(14,12,16) 114.2069 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 170.2525 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.6982 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) -33.4783 -DE/DX = 0.0 ! ! D4 D(10,1,4,8) 156.9674 -DE/DX = 0.0 ! ! D5 D(12,1,4,3) 59.6234 -DE/DX = 0.0 ! ! D6 D(12,1,4,8) -109.9308 -DE/DX = 0.0 ! ! D7 D(4,1,12,11) -52.0547 -DE/DX = 0.0 ! ! D8 D(4,1,12,14) -174.9961 -DE/DX = 0.0 ! ! D9 D(4,1,12,16) 70.7969 -DE/DX = 0.0 ! ! D10 D(5,1,12,11) -176.9045 -DE/DX = 0.0 ! ! D11 D(5,1,12,14) 60.1541 -DE/DX = 0.0 ! ! D12 D(5,1,12,16) -54.0529 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -170.2606 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.6949 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 33.4823 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) -156.952 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -59.6398 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) 109.9259 -DE/DX = 0.0 ! ! D19 D(3,2,9,13) -122.7531 -DE/DX = 0.0 ! ! D20 D(6,2,9,13) 79.3397 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) 52.0992 -DE/DX = 0.0 ! ! D22 D(3,2,11,13) 175.0361 -DE/DX = 0.0 ! ! D23 D(3,2,11,15) -70.7581 -DE/DX = 0.0 ! ! D24 D(6,2,11,12) 176.9482 -DE/DX = 0.0 ! ! D25 D(6,2,11,13) -60.1149 -DE/DX = 0.0 ! ! D26 D(6,2,11,15) 54.0909 -DE/DX = 0.0 ! ! D27 D(2,3,4,1) -0.002 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) 169.7363 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -169.7514 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.013 -DE/DX = 0.0 ! ! D31 D(2,9,11,13) -123.3292 -DE/DX = 0.0 ! ! D32 D(2,11,12,1) -0.0256 -DE/DX = 0.0 ! ! D33 D(2,11,12,10) 26.1487 -DE/DX = 0.0 ! ! D34 D(2,11,12,14) 102.0009 -DE/DX = 0.0 ! ! D35 D(2,11,12,16) -102.4797 -DE/DX = 0.0 ! ! D36 D(9,11,12,1) -26.1874 -DE/DX = 0.0 ! ! D37 D(9,11,12,10) -0.0131 -DE/DX = 0.0 ! ! D38 D(9,11,12,14) 75.8391 -DE/DX = 0.0 ! ! D39 D(9,11,12,16) -128.6415 -DE/DX = 0.0 ! ! D40 D(13,11,12,1) -102.03 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) -75.8557 -DE/DX = 0.0 ! ! D42 D(13,11,12,14) -0.0036 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 155.5159 -DE/DX = 0.0 ! ! D44 D(15,11,12,1) 102.4444 -DE/DX = 0.0 ! ! D45 D(15,11,12,10) 128.6187 -DE/DX = 0.0 ! ! D46 D(15,11,12,14) -155.5292 -DE/DX = 0.0 ! ! D47 D(15,11,12,16) -0.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698910 1.290972 0.488882 2 6 0 -0.068284 -1.457852 0.517588 3 6 0 -1.069348 -0.973043 -0.298919 4 6 0 -1.384838 0.402280 -0.313281 5 1 0 -0.825275 2.359002 0.371050 6 1 0 0.283914 -2.476333 0.421662 7 1 0 -1.510932 -1.613122 -1.062242 8 1 0 -2.057589 0.770648 -1.087285 9 1 0 0.138356 -1.020565 1.489457 10 1 0 -0.326726 1.006908 1.468268 11 6 0 1.574280 -0.351007 -0.223145 12 6 0 1.265436 0.995728 -0.236787 13 1 0 2.198707 -0.770535 0.555655 14 1 0 1.641221 1.660242 0.531078 15 1 0 1.554829 -0.931334 -1.137731 16 1 0 0.999274 1.491903 -1.162294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820381 0.000000 3 C 2.425617 1.379802 0.000000 4 C 1.379759 2.425644 1.411118 0.000000 5 H 1.081915 3.893955 3.407485 2.147133 0.000000 6 H 3.893976 1.081919 2.147192 3.407533 4.961182 7 H 3.391036 2.145042 1.089660 2.153761 4.278109 8 H 2.145005 3.391042 2.153741 1.089666 2.483588 9 H 2.654312 1.085564 2.158494 2.755807 3.687939 10 H 1.085546 2.654359 2.755838 2.158493 1.811242 11 C 2.893177 2.114666 2.716880 3.054823 3.668117 12 C 2.114810 2.892741 3.054691 2.716980 2.568862 13 H 3.556748 2.369199 3.384005 3.869411 4.355749 14 H 2.369463 3.555996 3.869144 3.384146 2.568556 15 H 3.558631 2.377352 2.755295 3.331649 4.332162 16 H 2.377097 3.558475 3.331752 2.755375 2.536137 6 7 8 9 10 6 H 0.000000 7 H 2.483661 0.000000 8 H 4.278135 2.445776 0.000000 9 H 1.811252 3.095552 3.830172 0.000000 10 H 3.687984 3.830193 3.095571 2.080240 0.000000 11 C 2.568625 3.437375 3.898117 2.333065 2.884204 12 C 3.667717 3.898165 3.437513 2.883690 2.332877 13 H 2.567905 4.133880 4.815657 2.275862 3.220245 14 H 4.354941 4.815563 4.134208 3.219289 2.275519 15 H 2.536524 3.141564 3.993601 2.986046 3.753433 16 H 4.332153 3.994036 3.141695 3.753060 2.985524 11 12 13 14 15 11 C 0.000000 12 C 1.381762 0.000000 13 H 1.082794 2.149104 0.000000 14 H 2.149060 1.082779 2.494007 0.000000 15 H 1.083339 2.146862 1.818788 3.083610 0.000000 16 H 2.146846 1.083325 3.083604 1.818775 2.486226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.381157 -1.409909 0.509658 2 6 0 0.378114 1.410470 0.509871 3 6 0 1.259482 0.706828 -0.285070 4 6 0 1.260973 -0.704290 -0.285177 5 1 0 0.268447 -2.480410 0.400731 6 1 0 0.263206 2.480769 0.401224 7 1 0 1.845116 1.224850 -1.044045 8 1 0 1.847543 -1.220924 -1.044384 9 1 0 0.063191 1.039960 1.480434 10 1 0 0.065383 -1.040278 1.480261 11 6 0 -1.457168 0.689516 -0.254181 12 6 0 -1.455800 -0.692246 -0.253865 13 1 0 -1.985322 1.245318 0.510398 14 1 0 -1.982814 -1.248687 0.511013 15 1 0 -1.293804 1.241707 -1.171798 16 1 0 -1.291500 -1.244518 -1.171250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992642 3.8661120 2.4557137 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34937 -0.08950 -0.47055 0.36865 -0.04139 2 1PX 0.04137 -0.11780 -0.05599 -0.05840 -0.16474 3 1PY 0.09851 -0.03995 0.01109 -0.08500 -0.02321 4 1PZ -0.05785 0.03549 0.05756 0.12104 0.05070 5 2 C 1S 0.34936 -0.08915 0.47061 0.36869 0.04132 6 1PX 0.04157 -0.11786 0.05606 -0.05855 0.16479 7 1PY -0.09840 0.03969 0.01119 0.08486 -0.02294 8 1PZ -0.05786 0.03544 -0.05758 0.12105 -0.05064 9 3 C 1S 0.42076 -0.30391 0.28796 -0.26962 0.18321 10 1PX -0.08911 -0.01595 -0.08331 -0.15010 0.01591 11 1PY -0.06862 0.06949 0.20452 0.20376 0.12111 12 1PZ 0.05900 -0.01160 0.06472 0.17741 0.00873 13 4 C 1S 0.42078 -0.30411 -0.28771 -0.26965 -0.18317 14 1PX -0.08926 -0.01573 0.08291 -0.14966 -0.01613 15 1PY 0.06841 -0.06938 0.20478 -0.20409 0.12116 16 1PZ 0.05901 -0.01165 -0.06469 0.17738 -0.00870 17 5 H 1S 0.12145 -0.01637 -0.22680 0.21650 0.00732 18 6 H 1S 0.12145 -0.01620 0.22681 0.21652 -0.00740 19 7 H 1S 0.13871 -0.12357 0.13525 -0.18306 0.11911 20 8 H 1S 0.13872 -0.12366 -0.13514 -0.18308 -0.11910 21 9 H 1S 0.16154 -0.00771 0.17523 0.23630 -0.03391 22 10 H 1S 0.16154 -0.00783 -0.17524 0.23630 0.03395 23 11 C 1S 0.27703 0.50623 0.11919 -0.12802 -0.40901 24 1PX 0.04600 -0.04469 0.03276 0.05729 0.03721 25 1PY -0.06281 -0.14404 0.08524 0.08319 -0.27841 26 1PZ 0.01257 -0.00507 0.01093 0.06219 0.00326 27 12 C 1S 0.27704 0.50615 -0.11953 -0.12797 0.40901 28 1PX 0.04587 -0.04500 -0.03288 0.05746 -0.03668 29 1PY 0.06290 0.14400 0.08509 -0.08308 -0.27847 30 1PZ 0.01253 -0.00514 -0.01092 0.06220 -0.00314 31 13 H 1S 0.11319 0.21071 0.07926 -0.01905 -0.28972 32 14 H 1S 0.11320 0.21066 -0.07939 -0.01904 0.28971 33 15 H 1S 0.11892 0.19666 0.08200 -0.05943 -0.27195 34 16 H 1S 0.11894 0.19661 -0.08217 -0.05938 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23983 0.06007 -0.00917 -0.00425 0.02875 2 1PX 0.14975 0.01579 -0.08295 -0.24086 -0.00963 3 1PY 0.11938 -0.34620 -0.09878 -0.04840 -0.04944 4 1PZ -0.25300 -0.15543 0.15887 0.30689 0.14765 5 2 C 1S 0.23980 0.06015 -0.00926 -0.00421 0.02880 6 1PX -0.15001 0.01508 -0.08320 -0.24093 -0.00965 7 1PY 0.11894 0.34628 0.09860 0.04790 0.04858 8 1PZ 0.25306 -0.15528 0.15879 0.30691 0.14788 9 3 C 1S -0.28062 0.00136 0.02509 -0.01993 -0.01970 10 1PX -0.07029 0.12989 0.20769 0.18685 0.14008 11 1PY -0.16676 0.29738 -0.03776 -0.28588 0.05560 12 1PZ 0.11741 -0.23161 -0.13231 -0.16017 -0.07067 13 4 C 1S 0.28062 0.00140 0.02505 -0.01988 -0.01983 14 1PX 0.07062 0.13051 0.20756 0.18626 0.14037 15 1PY -0.16652 -0.29709 0.03825 0.28627 -0.05529 16 1PZ -0.11742 -0.23172 -0.13225 -0.16018 -0.07094 17 5 H 1S -0.18746 0.26313 0.05771 0.03524 0.03416 18 6 H 1S 0.18740 0.26316 0.05770 0.03530 0.03357 19 7 H 1S -0.25965 0.24390 0.13832 0.04723 0.10219 20 8 H 1S 0.25961 0.24395 0.13824 0.04731 0.10231 21 9 H 1S 0.24393 -0.14803 0.10457 0.23690 0.10539 22 10 H 1S -0.24390 -0.14809 0.10468 0.23690 0.10505 23 11 C 1S -0.14378 0.01028 -0.00302 -0.02072 0.02211 24 1PX 0.03189 -0.00565 -0.20034 0.10970 0.11619 25 1PY -0.09364 0.09568 0.04456 0.19067 -0.56133 26 1PZ 0.04982 -0.13621 0.42615 -0.22203 -0.02967 27 12 C 1S 0.14376 0.01037 -0.00305 -0.02075 0.02206 28 1PX -0.03176 -0.00550 -0.20021 0.11009 0.11509 29 1PY -0.09364 -0.09582 -0.04474 -0.19054 0.56156 30 1PZ -0.04960 -0.13624 0.42620 -0.22196 -0.02997 31 13 H 1S -0.07762 -0.02116 0.28218 -0.07461 -0.25516 32 14 H 1S 0.07767 -0.02113 0.28217 -0.07465 -0.25520 33 15 H 1S -0.12478 0.11905 -0.24209 0.19867 -0.17012 34 16 H 1S 0.12464 0.11917 -0.24212 0.19866 -0.17012 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05077 -0.00681 -0.05269 0.00572 0.01052 2 1PX 0.08709 0.31335 -0.11245 0.07456 0.10600 3 1PY 0.48472 0.04663 0.01159 -0.32980 -0.05696 4 1PZ 0.11775 0.22490 0.29573 -0.03710 -0.23684 5 2 C 1S -0.05073 -0.00725 0.05264 0.00575 -0.01051 6 1PX -0.08802 0.31249 0.11510 0.07405 -0.10595 7 1PY 0.48463 -0.04621 0.01132 0.33001 -0.05689 8 1PZ -0.11742 0.22756 -0.29378 -0.03743 0.23669 9 3 C 1S -0.06367 0.02335 -0.06549 0.04695 0.02028 10 1PX 0.14293 0.28549 -0.24994 0.04274 0.14712 11 1PY 0.00432 0.18534 -0.02476 -0.38700 -0.00543 12 1PZ -0.20138 0.27524 0.20776 0.19860 -0.13756 13 4 C 1S 0.06364 0.02280 0.06565 0.04700 -0.02027 14 1PX -0.14265 0.28373 0.25236 0.04223 -0.14719 15 1PY 0.00382 -0.18458 -0.02605 0.38705 -0.00534 16 1PZ 0.20137 0.27694 -0.20558 0.19842 0.13760 17 5 H 1S -0.34732 -0.08476 -0.05425 0.26962 0.06272 18 6 H 1S 0.34736 -0.08529 0.05338 0.26971 -0.06242 19 7 H 1S 0.12706 0.05571 -0.27227 -0.22261 0.16179 20 8 H 1S -0.12690 0.05336 0.27290 -0.22230 -0.16201 21 9 H 1S -0.18661 0.09222 -0.20005 -0.15861 0.18443 22 10 H 1S 0.18674 0.09037 0.20092 -0.15831 -0.18460 23 11 C 1S -0.02235 0.01006 0.00113 0.00357 -0.00032 24 1PX 0.00039 -0.30370 0.11801 -0.16839 0.15861 25 1PY -0.00400 0.03391 0.00203 -0.10884 -0.00089 26 1PZ -0.04550 -0.18856 -0.27058 -0.04928 -0.37572 27 12 C 1S 0.02240 0.01004 -0.00104 0.00358 0.00032 28 1PX -0.00018 -0.30266 -0.12040 -0.16857 -0.15854 29 1PY -0.00309 -0.03459 0.00162 0.10849 -0.00105 30 1PZ 0.04537 -0.19062 0.26904 -0.04946 0.37579 31 13 H 1S -0.03518 0.02584 -0.20535 -0.00881 -0.28237 32 14 H 1S 0.03474 0.02420 0.20555 -0.00891 0.28239 33 15 H 1S 0.02432 0.09095 0.20017 -0.03135 0.27944 34 16 H 1S -0.02456 0.09250 -0.19940 -0.03123 -0.27944 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05780 -0.04410 -0.08129 0.01816 -0.04925 2 1PX 0.46841 0.03234 0.47997 0.03057 0.34805 3 1PY -0.15989 -0.03722 -0.14427 0.00635 -0.09790 4 1PZ 0.26408 -0.04416 0.28356 0.02174 0.17986 5 2 C 1S 0.05727 -0.04482 -0.08130 -0.01826 0.04926 6 1PX -0.46760 0.03809 0.47968 -0.02992 -0.34789 7 1PY -0.16034 0.03925 0.14519 0.00648 -0.09859 8 1PZ -0.26461 -0.04085 0.28363 -0.02131 -0.17990 9 3 C 1S 0.00054 0.00636 -0.00424 0.01677 0.05367 10 1PX -0.20439 0.34308 -0.22906 0.34349 0.30367 11 1PY -0.03534 0.02240 -0.04759 0.00959 0.00317 12 1PZ -0.25225 0.29824 -0.20921 0.29238 0.29853 13 4 C 1S -0.00044 0.00639 -0.00425 -0.01679 -0.05369 14 1PX 0.20879 0.34055 -0.22875 -0.34383 -0.30373 15 1PY -0.03522 -0.02130 0.04712 0.00900 0.00260 16 1PZ 0.25595 0.29500 -0.20881 -0.29261 -0.29847 17 5 H 1S 0.04137 0.00847 0.00708 0.00185 -0.02129 18 6 H 1S -0.04129 0.00894 0.00709 -0.00187 0.02131 19 7 H 1S 0.05369 -0.00698 -0.03355 -0.01099 -0.00098 20 8 H 1S -0.05379 -0.00631 -0.03356 0.01097 0.00103 21 9 H 1S 0.00602 -0.09707 0.01209 -0.07274 -0.01736 22 10 H 1S -0.00723 -0.09700 0.01197 0.07276 0.01733 23 11 C 1S -0.02511 0.07525 0.04529 0.07012 -0.05847 24 1PX 0.22093 0.47579 0.21371 0.48719 -0.34844 25 1PY -0.02181 0.10063 0.04233 0.07082 -0.05667 26 1PZ 0.11014 0.18517 0.09076 0.19713 -0.14656 27 12 C 1S 0.02601 0.07496 0.04542 -0.07007 0.05847 28 1PX -0.21494 0.47877 0.21452 -0.48706 0.34852 29 1PY -0.02360 -0.09933 -0.04195 0.06973 -0.05595 30 1PZ -0.10787 0.18650 0.09100 -0.19699 0.14649 31 13 H 1S -0.05212 0.01042 0.04860 -0.04303 -0.00080 32 14 H 1S 0.05221 0.00973 0.04849 0.04308 0.00079 33 15 H 1S -0.07550 0.02396 0.04275 -0.03122 0.00193 34 16 H 1S 0.07586 0.02305 0.04274 0.03131 -0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03953 -0.14398 -0.02929 -0.01851 0.14520 2 1PX 0.12980 -0.22010 -0.00113 -0.00911 0.10877 3 1PY 0.22599 -0.08954 0.00182 -0.03991 0.40402 4 1PZ -0.02698 0.31189 -0.00554 -0.01830 0.08027 5 2 C 1S -0.03959 -0.14406 0.02909 -0.01872 0.14561 6 1PX -0.13035 -0.22031 0.00103 -0.00925 0.11006 7 1PY 0.22576 0.08896 0.00206 0.03988 -0.40392 8 1PZ 0.02713 0.31201 0.00543 -0.01824 0.07957 9 3 C 1S -0.14341 0.07227 0.00631 0.02406 -0.24234 10 1PX -0.05783 -0.29679 -0.00660 -0.00118 0.07267 11 1PY 0.56919 0.06185 -0.03697 0.01732 -0.15064 12 1PZ 0.04750 0.29519 -0.00630 0.00459 -0.06990 13 4 C 1S 0.14343 0.07209 -0.00616 0.02403 -0.24166 14 1PX 0.05652 -0.29654 0.00660 -0.00113 0.07188 15 1PY 0.56930 -0.06271 -0.03706 -0.01708 0.15078 16 1PZ -0.04731 0.29521 0.00640 0.00452 -0.06951 17 5 H 1S 0.24690 0.04549 0.02652 -0.02827 0.29832 18 6 H 1S -0.24688 0.04563 -0.02664 -0.02810 0.29806 19 7 H 1S -0.11068 0.31069 0.01447 -0.02079 0.16616 20 8 H 1S 0.11079 0.31070 -0.01450 -0.02070 0.16610 21 9 H 1S 0.07514 -0.20592 -0.01937 0.03859 -0.28594 22 10 H 1S -0.07520 -0.20585 0.01964 0.03851 -0.28628 23 11 C 1S -0.01086 0.00309 -0.20525 -0.02438 0.01617 24 1PX -0.00027 0.01145 -0.06828 0.17248 0.00045 25 1PY 0.02358 0.00182 0.62737 -0.02284 0.01621 26 1PZ -0.00048 -0.00453 -0.02726 -0.39926 -0.04763 27 12 C 1S 0.01087 0.00309 0.20512 -0.02541 0.01622 28 1PX 0.00022 0.01141 0.06795 0.17197 0.00049 29 1PY 0.02358 -0.00190 0.62763 0.01974 -0.01618 30 1PZ 0.00049 -0.00453 0.02489 -0.39934 -0.04759 31 13 H 1S -0.00909 0.00540 -0.16436 0.41287 0.02790 32 14 H 1S 0.00907 0.00535 0.16650 0.41191 0.02788 33 15 H 1S -0.00328 -0.00744 -0.16763 -0.36536 -0.06325 34 16 H 1S 0.00330 -0.00749 0.16573 -0.36619 -0.06324 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21351 0.16665 0.39968 -0.00849 -0.18664 2 1PX -0.23202 -0.01946 -0.04570 -0.01069 0.05058 3 1PY -0.03943 0.11586 -0.14266 0.01551 0.36982 4 1PZ 0.34134 0.15118 0.14477 -0.01126 0.00774 5 2 C 1S 0.21330 -0.16688 0.39965 0.00829 0.18656 6 1PX 0.23187 0.01925 -0.04603 0.01077 -0.05127 7 1PY -0.03799 0.11584 0.14273 0.01551 0.36969 8 1PZ -0.34144 -0.15131 0.14485 0.01114 -0.00777 9 3 C 1S -0.35213 0.34017 -0.00606 0.07375 0.15130 10 1PX 0.24852 0.13175 0.05836 0.04243 -0.07838 11 1PY -0.03076 -0.05513 -0.03315 0.00465 -0.28459 12 1PZ -0.17378 -0.15570 -0.08058 -0.07026 0.10169 13 4 C 1S 0.35251 -0.34021 -0.00645 -0.07386 -0.15143 14 1PX -0.24870 -0.13162 0.05824 -0.04251 0.07892 15 1PY -0.03152 -0.05542 0.03319 0.00462 -0.28431 16 1PZ 0.17403 0.15576 -0.08047 0.07036 -0.10168 17 5 H 1S 0.14820 0.00161 -0.38440 0.00038 0.43429 18 6 H 1S -0.14890 -0.00138 -0.38453 -0.00022 -0.43422 19 7 H 1S 0.04828 -0.39979 -0.05195 -0.11404 0.11043 20 8 H 1S -0.04836 0.39985 -0.05163 0.11423 -0.11024 21 9 H 1S 0.20159 0.31428 -0.32114 0.00312 -0.02462 22 10 H 1S -0.20113 -0.31405 -0.32121 -0.00290 0.02477 23 11 C 1S 0.00719 -0.08894 0.09920 0.47094 0.02658 24 1PX -0.01919 0.03846 -0.02260 -0.13193 0.00506 25 1PY -0.00772 0.02374 0.06792 -0.03107 -0.04026 26 1PZ -0.00276 -0.01449 -0.01954 0.06222 -0.02914 27 12 C 1S -0.00717 0.08889 0.09916 -0.47068 -0.02662 28 1PX 0.01922 -0.03850 -0.02240 0.13200 -0.00497 29 1PY -0.00768 0.02370 -0.06788 -0.03105 -0.04022 30 1PZ 0.00276 0.01450 -0.01957 -0.06230 0.02915 31 13 H 1S -0.00313 0.07165 -0.07831 -0.40780 0.02341 32 14 H 1S 0.00312 -0.07161 -0.07815 0.40762 -0.02336 33 15 H 1S -0.00442 0.03598 -0.10347 -0.25324 -0.01874 34 16 H 1S 0.00440 -0.03593 -0.10346 0.25292 0.01876 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09241 0.00164 0.10153 -0.31178 2 1PX 0.12675 0.00440 -0.04621 0.02357 3 1PY -0.14318 0.02445 0.01104 -0.08960 4 1PZ -0.22881 0.01071 0.05676 -0.17367 5 2 C 1S 0.09228 -0.00076 0.10187 0.31159 6 1PX 0.12640 -0.00488 -0.04613 -0.02332 7 1PY 0.14335 0.02429 -0.01144 -0.08966 8 1PZ -0.22864 -0.01017 0.05698 0.17357 9 3 C 1S -0.29818 0.01273 0.01753 0.06274 10 1PX -0.06790 -0.01011 0.03868 0.19787 11 1PY -0.24347 -0.02363 0.01511 0.05232 12 1PZ 0.12823 0.01388 -0.02886 -0.26124 13 4 C 1S -0.29819 -0.01254 0.01755 -0.06272 14 1PX -0.06829 0.01052 0.03835 -0.19800 15 1PY 0.24342 -0.02377 -0.01476 0.05185 16 1PZ 0.12826 -0.01415 -0.02840 0.26132 17 5 H 1S -0.19926 0.02411 -0.06174 0.10425 18 6 H 1S -0.19905 -0.02459 -0.06164 -0.10415 19 7 H 1S 0.39643 0.01070 -0.05152 -0.28371 20 8 H 1S 0.39641 -0.01121 -0.05104 0.28374 21 9 H 1S 0.17199 0.01540 -0.12852 -0.38430 22 10 H 1S 0.17209 -0.01658 -0.12804 0.38452 23 11 C 1S -0.04508 -0.10925 -0.35856 -0.06460 24 1PX 0.00380 -0.16385 0.05322 -0.01041 25 1PY -0.03317 0.00398 -0.27291 -0.01607 26 1PZ 0.00748 0.45132 0.04544 -0.00110 27 12 C 1S -0.04496 0.10586 -0.35989 0.06492 28 1PX 0.00373 0.16432 0.05130 0.01039 29 1PY 0.03316 0.00667 0.27298 -0.01629 30 1PZ 0.00742 -0.45096 0.04952 0.00106 31 13 H 1S 0.04083 -0.26951 0.33258 0.05573 32 14 H 1S 0.04075 0.27272 0.33032 -0.05604 33 15 H 1S 0.04562 0.42802 0.37214 0.05655 34 16 H 1S 0.04549 -0.42455 0.37632 -0.05689 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98520 3 1PY -0.03052 -0.00303 1.08812 4 1PZ 0.03544 -0.02441 0.04790 1.07118 5 2 C 1S -0.03376 0.04143 -0.02943 0.01850 1.12398 6 1PX 0.04134 -0.22932 0.07201 -0.12787 -0.03122 7 1PY 0.02950 -0.07252 0.02697 -0.04470 0.03045 8 1PZ 0.01849 -0.12799 0.04446 -0.11507 0.03545 9 3 C 1S -0.00277 -0.00240 -0.01311 -0.00891 0.29852 10 1PX -0.00710 0.00219 -0.01877 -0.01477 -0.36435 11 1PY 0.00747 0.02565 0.01553 -0.00070 0.23840 12 1PZ -0.01580 -0.02080 -0.00115 -0.01489 0.25178 13 4 C 1S 0.29853 0.33374 0.25645 -0.27037 -0.00277 14 1PX -0.36383 0.19718 -0.34391 0.51639 -0.00708 15 1PY -0.23922 -0.30638 -0.06717 0.18131 -0.00749 16 1PZ 0.25179 0.62748 0.12835 0.07675 -0.01580 17 5 H 1S 0.55287 -0.07205 -0.80679 -0.10568 0.01343 18 6 H 1S 0.01343 -0.01324 0.00995 -0.00218 0.55287 19 7 H 1S 0.03982 0.05908 0.02673 -0.02002 -0.01270 20 8 H 1S -0.01270 -0.01419 -0.00703 0.02011 0.03981 21 9 H 1S 0.00452 -0.00089 0.01641 0.00242 0.55216 22 10 H 1S 0.55216 -0.24699 0.30622 0.70777 0.00452 23 11 C 1S -0.00427 -0.00868 -0.00409 -0.01254 0.01374 24 1PX -0.03245 0.00870 -0.00739 -0.01815 0.13453 25 1PY -0.00095 -0.02250 0.01015 -0.01457 0.01957 26 1PZ -0.01398 0.00303 -0.00282 -0.00980 0.04809 27 12 C 1S 0.01372 -0.10904 0.04816 -0.06667 -0.00427 28 1PX 0.13453 -0.40004 0.14874 -0.22196 -0.03244 29 1PY -0.01928 0.08538 -0.01710 0.04965 0.00088 30 1PZ 0.04804 -0.17389 0.05781 -0.09425 -0.01398 31 13 H 1S 0.00897 -0.03443 0.01415 -0.02080 -0.00043 32 14 H 1S -0.00044 -0.02488 0.00037 -0.01252 0.00896 33 15 H 1S 0.00881 -0.03340 0.01337 -0.01840 0.00666 34 16 H 1S 0.00667 -0.01391 0.00270 -0.01082 0.00883 6 7 8 9 10 6 1PX 0.98518 7 1PY 0.00283 1.08815 8 1PZ -0.02434 -0.04796 1.07112 9 3 C 1S 0.33427 -0.25569 -0.27043 1.10057 10 1PX 0.19570 0.34434 0.51680 0.05274 1.00950 11 1PY 0.30683 -0.06576 -0.18025 0.02905 0.02695 12 1PZ 0.62783 -0.12704 0.07672 -0.03461 -0.00519 13 4 C 1S -0.00242 0.01311 -0.00890 0.28490 0.01712 14 1PX 0.00221 0.01874 -0.01476 0.01608 0.36984 15 1PY -0.02567 0.01551 0.00068 0.48758 0.01465 16 1PZ -0.02080 0.00111 -0.01487 0.03092 0.24244 17 5 H 1S -0.01321 -0.00997 -0.00217 0.04892 0.00316 18 6 H 1S -0.07369 0.80666 -0.10548 -0.01343 0.01605 19 7 H 1S -0.01420 0.00700 0.02012 0.56722 0.42509 20 8 H 1S 0.05915 -0.02660 -0.02001 -0.01954 -0.00769 21 9 H 1S -0.24634 -0.30690 0.70771 0.00167 0.02994 22 10 H 1S -0.00084 -0.01641 0.00241 -0.01653 -0.03884 23 11 C 1S -0.10895 -0.04837 -0.06669 -0.00181 0.02101 24 1PX -0.39954 -0.14945 -0.22194 -0.00221 -0.00772 25 1PY -0.08618 -0.01757 -0.05014 -0.00068 0.02387 26 1PZ -0.17385 -0.05819 -0.09430 0.00572 0.00272 27 12 C 1S -0.00870 0.00407 -0.01255 -0.00625 0.03934 28 1PX 0.00860 0.00735 -0.01818 -0.01331 0.21621 29 1PY 0.02249 0.01021 0.01452 0.00011 -0.02907 30 1PZ 0.00303 0.00281 -0.00978 -0.00548 0.08630 31 13 H 1S -0.02492 -0.00043 -0.01253 0.00801 0.03161 32 14 H 1S -0.03436 -0.01420 -0.02079 0.00203 -0.00866 33 15 H 1S -0.01387 -0.00273 -0.01079 0.00072 0.02821 34 16 H 1S -0.03341 -0.01345 -0.01842 0.00161 -0.00247 11 12 13 14 15 11 1PY 0.99315 12 1PZ -0.02305 1.05071 13 4 C 1S -0.48754 0.03085 1.10057 14 1PX -0.01256 0.24245 0.05282 1.00961 15 1PY -0.64804 0.01668 -0.02893 -0.02690 0.99302 16 1PZ -0.01634 0.31145 -0.03461 -0.00526 0.02303 17 5 H 1S -0.06705 0.00971 -0.01343 0.01603 0.00253 18 6 H 1S -0.00251 -0.00266 0.04892 0.00300 0.06705 19 7 H 1S 0.38059 -0.56408 -0.01954 -0.00764 -0.01996 20 8 H 1S 0.01994 -0.01001 0.56721 0.42582 -0.37958 21 9 H 1S -0.00603 0.00070 -0.01653 -0.03880 -0.01712 22 10 H 1S 0.01704 -0.03440 0.00167 0.02993 0.00610 23 11 C 1S 0.00431 0.02367 -0.00625 0.03933 -0.00575 24 1PX 0.00047 -0.01325 -0.01329 0.21614 -0.02300 25 1PY 0.00601 0.02094 -0.00013 0.02955 -0.00578 26 1PZ 0.00785 0.00325 -0.00548 0.08631 -0.01102 27 12 C 1S 0.00583 0.02949 -0.00181 0.02103 -0.00427 28 1PX 0.02343 0.17259 -0.00221 -0.00765 -0.00050 29 1PY -0.00578 -0.02443 0.00068 -0.02390 0.00596 30 1PZ 0.01118 0.06743 0.00571 0.00272 -0.00784 31 13 H 1S 0.00798 0.03354 0.00203 -0.00865 0.00211 32 14 H 1S -0.00213 -0.00719 0.00802 0.03160 -0.00792 33 15 H 1S 0.00432 0.02076 0.00161 -0.00247 -0.00099 34 16 H 1S 0.00098 -0.00103 0.00072 0.02825 -0.00427 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S -0.00267 0.86534 18 6 H 1S 0.00971 0.00219 0.86534 19 7 H 1S -0.01000 -0.01274 -0.01991 0.86249 20 8 H 1S -0.56421 -0.01991 -0.01274 -0.01510 0.86250 21 9 H 1S -0.03439 0.00060 -0.00635 0.07758 0.00759 22 10 H 1S 0.00069 -0.00634 0.00060 0.00759 0.07758 23 11 C 1S 0.02947 0.00903 -0.00498 0.00421 0.00346 24 1PX 0.17246 -0.00542 -0.00255 0.02530 0.00329 25 1PY 0.02480 -0.01367 0.00106 0.00145 0.00007 26 1PZ 0.06740 -0.00214 -0.00025 0.00861 0.00160 27 12 C 1S 0.02367 -0.00498 0.00903 0.00346 0.00421 28 1PX -0.01319 -0.00257 -0.00547 0.00330 0.02531 29 1PY -0.02096 -0.00107 0.01366 -0.00006 -0.00140 30 1PZ 0.00323 -0.00024 -0.00215 0.00161 0.00861 31 13 H 1S -0.00719 -0.00197 0.00681 0.00015 0.00247 32 14 H 1S 0.03350 0.00681 -0.00197 0.00247 0.00014 33 15 H 1S -0.00104 -0.00232 0.00618 0.00670 0.00308 34 16 H 1S 0.02079 0.00620 -0.00233 0.00308 0.00670 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.04885 0.85079 23 11 C 1S 0.00530 -0.00851 1.11901 24 1PX 0.02221 -0.05382 -0.01119 1.02286 25 1PY -0.00134 -0.00740 0.05836 -0.00965 1.02274 26 1PZ 0.01233 -0.01925 -0.00609 -0.03903 -0.00817 27 12 C 1S -0.00851 0.00531 0.30557 0.07444 -0.49424 28 1PX -0.05383 0.02224 0.07346 0.66160 0.05310 29 1PY 0.00728 0.00137 0.49441 -0.05046 -0.64642 30 1PZ -0.01924 0.01235 0.03017 0.22473 0.02049 31 13 H 1S 0.00607 0.00584 0.55474 -0.38431 0.39838 32 14 H 1S 0.00585 0.00609 -0.00971 -0.01902 0.01498 33 15 H 1S 0.00107 0.00253 0.55444 0.14410 0.39649 34 16 H 1S 0.00253 0.00104 -0.00745 -0.01685 0.01201 26 27 28 29 30 26 1PZ 1.11570 27 12 C 1S 0.03041 1.11901 28 1PX 0.22479 -0.01105 1.02283 29 1PY -0.01968 -0.05839 0.00965 1.02278 30 1PZ 0.19356 -0.00605 -0.03901 0.00813 1.11573 31 13 H 1S 0.59501 -0.00971 -0.01901 -0.01503 -0.01896 32 14 H 1S -0.01897 0.55474 -0.38348 -0.39885 0.59523 33 15 H 1S -0.69519 -0.00744 -0.01682 -0.01204 0.00265 34 16 H 1S 0.00264 0.55444 0.14478 -0.39652 -0.69503 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S -0.02605 0.86255 33 15 H 1S -0.01059 0.07692 0.85615 34 16 H 1S 0.07691 -0.01059 -0.02617 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98518 7 1PY 0.00000 1.08815 8 1PZ 0.00000 0.00000 1.07112 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 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0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02283 29 1PY 0.00000 0.00000 0.00000 1.02278 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08812 4 1PZ 1.07118 5 2 C 1S 1.12398 6 1PX 0.98518 7 1PY 1.08815 8 1PZ 1.07112 9 3 C 1S 1.10057 10 1PX 1.00950 11 1PY 0.99315 12 1PZ 1.05071 13 4 C 1S 1.10057 14 1PX 1.00961 15 1PY 0.99302 16 1PZ 1.05069 17 5 H 1S 0.86534 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86250 21 9 H 1S 0.85080 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11570 27 12 C 1S 1.11901 28 1PX 1.02283 29 1PY 1.02278 30 1PZ 1.11573 31 13 H 1S 0.86254 32 14 H 1S 0.86255 33 15 H 1S 0.85615 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268466 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153890 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865342 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850800 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280305 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280341 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862545 0.000000 0.000000 0.000000 14 H 0.000000 0.862554 0.000000 0.000000 15 H 0.000000 0.000000 0.856146 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268466 2 C -0.268426 3 C -0.153925 4 C -0.153890 5 H 0.134662 6 H 0.134658 7 H 0.137505 8 H 0.137504 9 H 0.149200 10 H 0.149207 11 C -0.280305 12 C -0.280341 13 H 0.137455 14 H 0.137446 15 H 0.143854 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 2 C 0.015432 3 C -0.016419 4 C -0.016386 11 C 0.001005 12 C 0.000965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0003 Z= 0.1477 Tot= 0.5517 N-N= 1.440473114661D+02 E-N=-2.461446153055D+02 KE=-2.102706355893D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952666 -0.971431 3 O -0.926207 -0.941252 4 O -0.805964 -0.818328 5 O -0.751841 -0.777568 6 O -0.656496 -0.680206 7 O -0.619264 -0.613090 8 O -0.588258 -0.586494 9 O -0.530475 -0.499588 10 O -0.512347 -0.489806 11 O -0.501741 -0.505144 12 O -0.462290 -0.453824 13 O -0.461049 -0.480589 14 O -0.440220 -0.447707 15 O -0.429255 -0.457711 16 O -0.327545 -0.360857 17 O -0.325332 -0.354731 18 V 0.017319 -0.260072 19 V 0.030663 -0.254564 20 V 0.098257 -0.218329 21 V 0.184945 -0.168033 22 V 0.193655 -0.188126 23 V 0.209697 -0.151703 24 V 0.210101 -0.237063 25 V 0.216293 -0.211602 26 V 0.218224 -0.178907 27 V 0.224919 -0.243694 28 V 0.229013 -0.244548 29 V 0.234956 -0.245864 30 V 0.238252 -0.189017 31 V 0.239726 -0.207085 32 V 0.244457 -0.201742 33 V 0.244615 -0.228608 34 V 0.249278 -0.209642 Total kinetic energy from orbitals=-2.102706355893D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C6H10|TYY15|20-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-0.6989103468,1.2 909721509,0.4888821886|C,-0.0682843813,-1.4578520741,0.5175884543|C,-1 .0693478887,-0.9730430567,-0.2989189793|C,-1.3848377224,0.4022799977,- 0.3132809014|H,-0.8252753358,2.3590023029,0.3710502825|H,0.2839135639, -2.4763327983,0.4216617548|H,-1.5109318482,-1.6131215209,-1.0622419428 |H,-2.0575887573,0.770648317,-1.0872853029|H,0.1383563476,-1.020565212 3,1.4894567322|H,-0.3267259046,1.0069076513,1.4682681078|C,1.574280047 7,-0.3510068911,-0.2231453719|C,1.2654355059,0.9957284035,-0.236787408 |H,2.1987071503,-0.770534741,0.5556549687|H,1.6412213264,1.6602424348, 0.5310776663|H,1.5548289661,-0.9313337435,-1.1377308333|H,0.9992742773 ,1.4919027799,-1.1622944154||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128602|RMSD=6.484e-009|RMSF=8.612e-006|Dipole=0.2027463,0.0470598,0.06 15788|PG=C01 [X(C6H10)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:30:50 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6989103468,1.2909721509,0.4888821886 C,0,-0.0682843813,-1.4578520741,0.5175884543 C,0,-1.0693478887,-0.9730430567,-0.2989189793 C,0,-1.3848377224,0.4022799977,-0.3132809014 H,0,-0.8252753358,2.3590023029,0.3710502825 H,0,0.2839135639,-2.4763327983,0.4216617548 H,0,-1.5109318482,-1.6131215209,-1.0622419428 H,0,-2.0575887573,0.770648317,-1.0872853029 H,0,0.1383563476,-1.0205652123,1.4894567322 H,0,-0.3267259046,1.0069076513,1.4682681078 C,0,1.5742800477,-0.3510068911,-0.2231453719 C,0,1.2654355059,0.9957284035,-0.236787408 H,0,2.1987071503,-0.770534741,0.5556549687 H,0,1.6412213264,1.6602424348,0.5310776663 H,0,1.5548289661,-0.9313337435,-1.1377308333 H,0,0.9992742773,1.4919027799,-1.1622944154 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3331 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2759 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3329 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.9603 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 121.7641 calculate D2E/DX2 analytically ! ! A3 A(4,1,12) 99.9246 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 113.3673 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 102.0598 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.962 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 121.7591 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 99.9245 calculate D2E/DX2 analytically ! ! A9 A(6,2,9) 113.3666 calculate D2E/DX2 analytically ! ! A10 A(6,2,11) 102.0526 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 120.709 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 120.1426 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 118.3449 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 120.7098 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.1423 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 118.3426 calculate D2E/DX2 analytically ! ! A17 A(2,9,13) 81.3295 calculate D2E/DX2 analytically ! ! A18 A(2,11,12) 109.8762 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 89.6103 calculate D2E/DX2 analytically ! ! A20 A(2,11,15) 90.0796 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 98.5917 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 117.0602 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.9056 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 120.6476 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 114.2058 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 109.8947 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 89.6188 calculate D2E/DX2 analytically ! ! A28 A(1,12,16) 90.0572 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.627 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 73.4775 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 117.0348 calculate D2E/DX2 analytically ! ! A32 A(11,12,14) 120.9026 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.6472 calculate D2E/DX2 analytically ! ! A34 A(14,12,16) 114.2069 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 170.2525 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.6982 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) -33.4783 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,8) 156.9674 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,3) 59.6234 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,8) -109.9308 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,11) -52.0547 calculate D2E/DX2 analytically ! ! D8 D(4,1,12,14) -174.9961 calculate D2E/DX2 analytically ! ! D9 D(4,1,12,16) 70.7969 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) -176.9045 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,14) 60.1541 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,16) -54.0529 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) -170.2606 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.6949 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,4) 33.4823 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,7) -156.952 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -59.6398 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) 109.9259 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,13) -122.7531 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,13) 79.3397 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,12) 52.0992 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,13) 175.0361 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,15) -70.7581 calculate D2E/DX2 analytically ! ! D24 D(6,2,11,12) 176.9482 calculate D2E/DX2 analytically ! ! D25 D(6,2,11,13) -60.1149 calculate D2E/DX2 analytically ! ! D26 D(6,2,11,15) 54.0909 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,1) -0.002 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) 169.7363 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -169.7514 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.013 calculate D2E/DX2 analytically ! ! D31 D(2,9,11,13) -123.3292 calculate D2E/DX2 analytically ! ! D32 D(2,11,12,1) -0.0256 calculate D2E/DX2 analytically ! ! D33 D(2,11,12,10) 26.1487 calculate D2E/DX2 analytically ! ! D34 D(2,11,12,14) 102.0009 calculate D2E/DX2 analytically ! ! D35 D(2,11,12,16) -102.4797 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,1) -26.1874 calculate D2E/DX2 analytically ! ! D37 D(9,11,12,10) -0.0131 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,14) 75.8391 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,16) -128.6415 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,1) -102.03 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) -75.8557 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,14) -0.0036 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 155.5159 calculate D2E/DX2 analytically ! ! D44 D(15,11,12,1) 102.4444 calculate D2E/DX2 analytically ! ! D45 D(15,11,12,10) 128.6187 calculate D2E/DX2 analytically ! ! D46 D(15,11,12,14) -155.5292 calculate D2E/DX2 analytically ! ! D47 D(15,11,12,16) -0.0098 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 -0.698910 1.290972 0.488882 2 6 0 -0.068284 -1.457852 0.517588 3 6 0 -1.069348 -0.973043 -0.298919 4 6 0 -1.384838 0.402280 -0.313281 5 1 0 -0.825275 2.359002 0.371050 6 1 0 0.283914 -2.476333 0.421662 7 1 0 -1.510932 -1.613122 -1.062242 8 1 0 -2.057589 0.770648 -1.087285 9 1 0 0.138356 -1.020565 1.489457 10 1 0 -0.326726 1.006908 1.468268 11 6 0 1.574280 -0.351007 -0.223145 12 6 0 1.265436 0.995728 -0.236787 13 1 0 2.198707 -0.770535 0.555655 14 1 0 1.641221 1.660242 0.531078 15 1 0 1.554829 -0.931334 -1.137731 16 1 0 0.999274 1.491903 -1.162294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820381 0.000000 3 C 2.425617 1.379802 0.000000 4 C 1.379759 2.425644 1.411118 0.000000 5 H 1.081915 3.893955 3.407485 2.147133 0.000000 6 H 3.893976 1.081919 2.147192 3.407533 4.961182 7 H 3.391036 2.145042 1.089660 2.153761 4.278109 8 H 2.145005 3.391042 2.153741 1.089666 2.483588 9 H 2.654312 1.085564 2.158494 2.755807 3.687939 10 H 1.085546 2.654359 2.755838 2.158493 1.811242 11 C 2.893177 2.114666 2.716880 3.054823 3.668117 12 C 2.114810 2.892741 3.054691 2.716980 2.568862 13 H 3.556748 2.369199 3.384005 3.869411 4.355749 14 H 2.369463 3.555996 3.869144 3.384146 2.568556 15 H 3.558631 2.377352 2.755295 3.331649 4.332162 16 H 2.377097 3.558475 3.331752 2.755375 2.536137 6 7 8 9 10 6 H 0.000000 7 H 2.483661 0.000000 8 H 4.278135 2.445776 0.000000 9 H 1.811252 3.095552 3.830172 0.000000 10 H 3.687984 3.830193 3.095571 2.080240 0.000000 11 C 2.568625 3.437375 3.898117 2.333065 2.884204 12 C 3.667717 3.898165 3.437513 2.883690 2.332877 13 H 2.567905 4.133880 4.815657 2.275862 3.220245 14 H 4.354941 4.815563 4.134208 3.219289 2.275519 15 H 2.536524 3.141564 3.993601 2.986046 3.753433 16 H 4.332153 3.994036 3.141695 3.753060 2.985524 11 12 13 14 15 11 C 0.000000 12 C 1.381762 0.000000 13 H 1.082794 2.149104 0.000000 14 H 2.149060 1.082779 2.494007 0.000000 15 H 1.083339 2.146862 1.818788 3.083610 0.000000 16 H 2.146846 1.083325 3.083604 1.818775 2.486226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.381157 -1.409909 0.509658 2 6 0 0.378114 1.410470 0.509871 3 6 0 1.259482 0.706828 -0.285070 4 6 0 1.260973 -0.704290 -0.285177 5 1 0 0.268447 -2.480410 0.400731 6 1 0 0.263206 2.480769 0.401224 7 1 0 1.845116 1.224850 -1.044045 8 1 0 1.847543 -1.220924 -1.044384 9 1 0 0.063191 1.039960 1.480434 10 1 0 0.065383 -1.040278 1.480261 11 6 0 -1.457168 0.689516 -0.254181 12 6 0 -1.455800 -0.692246 -0.253865 13 1 0 -1.985322 1.245318 0.510398 14 1 0 -1.982814 -1.248687 0.511013 15 1 0 -1.293804 1.241707 -1.171798 16 1 0 -1.291500 -1.244518 -1.171250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992642 3.8661120 2.4557137 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.720283156785 -2.664342045494 0.963113194008 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 0.714532643451 2.665402112987 0.963516352207 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 2.380075669476 1.335710469569 -0.538704227225 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 2.382893617669 -1.330914323223 -0.538905690874 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 H5 Shell 5 S 6 bf 17 - 17 0.507291030250 -4.687295606755 0.757271937633 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 H6 Shell 6 S 6 bf 18 - 18 0.497388077086 4.687974437971 0.758203516290 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 H7 Shell 7 S 6 bf 19 - 19 3.486764033705 2.314631731549 -1.972959867154 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 20 - 20 3.491351196497 -2.307212516734 -1.973599389459 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 21 - 21 0.119413333729 1.965239874928 2.797615745888 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 H10 Shell 10 S 6 bf 22 - 22 0.123556318000 -1.965841007875 2.797287214771 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 C11 Shell 11 SP 6 bf 23 - 26 -2.753648209025 1.302995835512 -0.480331623357 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 C12 Shell 12 SP 6 bf 27 - 30 -2.751063132021 -1.308155114622 -0.479735845558 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 H13 Shell 13 S 6 bf 31 - 31 -3.751714015704 2.353310764044 0.964511778237 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 32 - 32 -3.746976266103 -2.359677388189 0.965674967726 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 H15 Shell 15 S 6 bf 33 - 33 -2.444934807932 2.346486090469 -2.214376645815 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 H16 Shell 16 S 6 bf 34 - 34 -2.440581377542 -2.351797987788 -2.213342213322 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0473114661 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\Ex1_TS_opt_ts_2.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=895124. 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) = 0.112860196504 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.09D-08 Max=2.83D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.38D-09 Max=7.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34937 -0.08950 -0.47055 0.36865 -0.04139 2 1PX 0.04137 -0.11780 -0.05599 -0.05840 -0.16474 3 1PY 0.09851 -0.03995 0.01109 -0.08500 -0.02321 4 1PZ -0.05785 0.03549 0.05756 0.12104 0.05070 5 2 C 1S 0.34936 -0.08915 0.47061 0.36869 0.04132 6 1PX 0.04157 -0.11786 0.05606 -0.05855 0.16479 7 1PY -0.09840 0.03969 0.01119 0.08486 -0.02294 8 1PZ -0.05786 0.03544 -0.05758 0.12105 -0.05064 9 3 C 1S 0.42076 -0.30391 0.28796 -0.26962 0.18321 10 1PX -0.08911 -0.01595 -0.08331 -0.15010 0.01591 11 1PY -0.06862 0.06949 0.20452 0.20376 0.12111 12 1PZ 0.05900 -0.01160 0.06472 0.17741 0.00873 13 4 C 1S 0.42078 -0.30411 -0.28771 -0.26965 -0.18317 14 1PX -0.08926 -0.01573 0.08291 -0.14966 -0.01613 15 1PY 0.06841 -0.06938 0.20478 -0.20409 0.12116 16 1PZ 0.05901 -0.01165 -0.06469 0.17738 -0.00870 17 5 H 1S 0.12145 -0.01637 -0.22680 0.21650 0.00732 18 6 H 1S 0.12145 -0.01620 0.22681 0.21652 -0.00740 19 7 H 1S 0.13871 -0.12357 0.13525 -0.18306 0.11911 20 8 H 1S 0.13872 -0.12366 -0.13514 -0.18308 -0.11910 21 9 H 1S 0.16154 -0.00771 0.17523 0.23630 -0.03391 22 10 H 1S 0.16154 -0.00783 -0.17524 0.23630 0.03395 23 11 C 1S 0.27703 0.50623 0.11919 -0.12802 -0.40901 24 1PX 0.04600 -0.04469 0.03276 0.05729 0.03721 25 1PY -0.06281 -0.14404 0.08524 0.08319 -0.27841 26 1PZ 0.01257 -0.00507 0.01093 0.06219 0.00326 27 12 C 1S 0.27704 0.50615 -0.11953 -0.12797 0.40901 28 1PX 0.04587 -0.04500 -0.03288 0.05746 -0.03668 29 1PY 0.06290 0.14400 0.08509 -0.08308 -0.27847 30 1PZ 0.01253 -0.00514 -0.01092 0.06220 -0.00314 31 13 H 1S 0.11319 0.21071 0.07926 -0.01905 -0.28972 32 14 H 1S 0.11320 0.21066 -0.07939 -0.01904 0.28971 33 15 H 1S 0.11892 0.19666 0.08200 -0.05943 -0.27195 34 16 H 1S 0.11894 0.19661 -0.08217 -0.05938 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23983 0.06007 -0.00917 -0.00425 0.02875 2 1PX 0.14975 0.01579 -0.08295 -0.24086 -0.00963 3 1PY 0.11938 -0.34620 -0.09878 -0.04840 -0.04944 4 1PZ -0.25300 -0.15543 0.15887 0.30689 0.14765 5 2 C 1S 0.23980 0.06015 -0.00926 -0.00421 0.02880 6 1PX -0.15001 0.01508 -0.08320 -0.24093 -0.00965 7 1PY 0.11894 0.34628 0.09860 0.04790 0.04858 8 1PZ 0.25306 -0.15528 0.15879 0.30691 0.14788 9 3 C 1S -0.28062 0.00136 0.02509 -0.01993 -0.01970 10 1PX -0.07029 0.12989 0.20769 0.18685 0.14008 11 1PY -0.16676 0.29738 -0.03776 -0.28588 0.05560 12 1PZ 0.11741 -0.23161 -0.13231 -0.16017 -0.07067 13 4 C 1S 0.28062 0.00140 0.02505 -0.01988 -0.01983 14 1PX 0.07062 0.13051 0.20756 0.18626 0.14037 15 1PY -0.16652 -0.29709 0.03825 0.28627 -0.05529 16 1PZ -0.11742 -0.23172 -0.13225 -0.16018 -0.07094 17 5 H 1S -0.18746 0.26313 0.05771 0.03524 0.03416 18 6 H 1S 0.18740 0.26316 0.05770 0.03530 0.03357 19 7 H 1S -0.25965 0.24390 0.13832 0.04723 0.10219 20 8 H 1S 0.25961 0.24395 0.13824 0.04731 0.10231 21 9 H 1S 0.24393 -0.14803 0.10457 0.23690 0.10539 22 10 H 1S -0.24390 -0.14809 0.10468 0.23690 0.10505 23 11 C 1S -0.14378 0.01028 -0.00302 -0.02072 0.02211 24 1PX 0.03189 -0.00565 -0.20034 0.10970 0.11619 25 1PY -0.09364 0.09568 0.04456 0.19067 -0.56133 26 1PZ 0.04982 -0.13621 0.42615 -0.22203 -0.02967 27 12 C 1S 0.14376 0.01037 -0.00305 -0.02075 0.02206 28 1PX -0.03176 -0.00550 -0.20021 0.11009 0.11509 29 1PY -0.09364 -0.09582 -0.04474 -0.19054 0.56156 30 1PZ -0.04960 -0.13624 0.42620 -0.22196 -0.02997 31 13 H 1S -0.07762 -0.02116 0.28218 -0.07461 -0.25516 32 14 H 1S 0.07767 -0.02113 0.28217 -0.07465 -0.25520 33 15 H 1S -0.12478 0.11905 -0.24209 0.19867 -0.17012 34 16 H 1S 0.12464 0.11917 -0.24212 0.19866 -0.17012 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05077 -0.00681 -0.05269 0.00572 0.01052 2 1PX 0.08709 0.31335 -0.11245 0.07456 0.10600 3 1PY 0.48472 0.04663 0.01159 -0.32980 -0.05696 4 1PZ 0.11775 0.22490 0.29573 -0.03710 -0.23684 5 2 C 1S -0.05073 -0.00725 0.05264 0.00575 -0.01051 6 1PX -0.08802 0.31249 0.11510 0.07405 -0.10595 7 1PY 0.48463 -0.04621 0.01132 0.33001 -0.05689 8 1PZ -0.11742 0.22756 -0.29378 -0.03743 0.23669 9 3 C 1S -0.06367 0.02335 -0.06549 0.04695 0.02028 10 1PX 0.14293 0.28549 -0.24994 0.04274 0.14712 11 1PY 0.00432 0.18534 -0.02476 -0.38700 -0.00543 12 1PZ -0.20138 0.27524 0.20776 0.19860 -0.13756 13 4 C 1S 0.06364 0.02280 0.06565 0.04700 -0.02027 14 1PX -0.14265 0.28373 0.25236 0.04223 -0.14719 15 1PY 0.00382 -0.18458 -0.02605 0.38705 -0.00534 16 1PZ 0.20137 0.27694 -0.20558 0.19842 0.13760 17 5 H 1S -0.34732 -0.08476 -0.05425 0.26962 0.06272 18 6 H 1S 0.34736 -0.08529 0.05338 0.26971 -0.06242 19 7 H 1S 0.12706 0.05571 -0.27227 -0.22261 0.16179 20 8 H 1S -0.12690 0.05336 0.27290 -0.22230 -0.16201 21 9 H 1S -0.18661 0.09222 -0.20005 -0.15861 0.18443 22 10 H 1S 0.18674 0.09037 0.20092 -0.15831 -0.18460 23 11 C 1S -0.02235 0.01006 0.00113 0.00357 -0.00032 24 1PX 0.00039 -0.30370 0.11801 -0.16839 0.15861 25 1PY -0.00400 0.03391 0.00203 -0.10884 -0.00089 26 1PZ -0.04550 -0.18856 -0.27058 -0.04928 -0.37572 27 12 C 1S 0.02240 0.01004 -0.00104 0.00358 0.00032 28 1PX -0.00018 -0.30266 -0.12040 -0.16857 -0.15854 29 1PY -0.00309 -0.03459 0.00162 0.10849 -0.00105 30 1PZ 0.04537 -0.19062 0.26904 -0.04946 0.37579 31 13 H 1S -0.03518 0.02584 -0.20535 -0.00881 -0.28237 32 14 H 1S 0.03474 0.02420 0.20555 -0.00891 0.28239 33 15 H 1S 0.02432 0.09095 0.20017 -0.03135 0.27944 34 16 H 1S -0.02456 0.09250 -0.19940 -0.03123 -0.27944 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05780 -0.04410 -0.08129 0.01816 -0.04925 2 1PX 0.46841 0.03234 0.47997 0.03057 0.34805 3 1PY -0.15989 -0.03722 -0.14427 0.00635 -0.09790 4 1PZ 0.26408 -0.04416 0.28356 0.02174 0.17986 5 2 C 1S 0.05727 -0.04482 -0.08130 -0.01826 0.04926 6 1PX -0.46760 0.03809 0.47968 -0.02992 -0.34789 7 1PY -0.16034 0.03925 0.14519 0.00648 -0.09859 8 1PZ -0.26461 -0.04085 0.28363 -0.02131 -0.17990 9 3 C 1S 0.00054 0.00636 -0.00424 0.01677 0.05367 10 1PX -0.20439 0.34308 -0.22906 0.34349 0.30367 11 1PY -0.03534 0.02240 -0.04759 0.00959 0.00317 12 1PZ -0.25225 0.29824 -0.20921 0.29238 0.29853 13 4 C 1S -0.00044 0.00639 -0.00425 -0.01679 -0.05369 14 1PX 0.20879 0.34055 -0.22875 -0.34383 -0.30373 15 1PY -0.03522 -0.02130 0.04712 0.00900 0.00260 16 1PZ 0.25595 0.29500 -0.20881 -0.29261 -0.29847 17 5 H 1S 0.04137 0.00847 0.00708 0.00185 -0.02129 18 6 H 1S -0.04129 0.00894 0.00709 -0.00187 0.02131 19 7 H 1S 0.05369 -0.00698 -0.03355 -0.01099 -0.00098 20 8 H 1S -0.05379 -0.00631 -0.03356 0.01097 0.00103 21 9 H 1S 0.00602 -0.09707 0.01209 -0.07274 -0.01736 22 10 H 1S -0.00723 -0.09700 0.01197 0.07276 0.01733 23 11 C 1S -0.02511 0.07525 0.04529 0.07012 -0.05847 24 1PX 0.22093 0.47579 0.21371 0.48719 -0.34844 25 1PY -0.02181 0.10063 0.04233 0.07082 -0.05667 26 1PZ 0.11014 0.18517 0.09076 0.19713 -0.14656 27 12 C 1S 0.02601 0.07496 0.04542 -0.07007 0.05847 28 1PX -0.21494 0.47877 0.21452 -0.48706 0.34852 29 1PY -0.02360 -0.09933 -0.04195 0.06973 -0.05595 30 1PZ -0.10787 0.18650 0.09100 -0.19699 0.14649 31 13 H 1S -0.05212 0.01042 0.04860 -0.04303 -0.00080 32 14 H 1S 0.05221 0.00973 0.04849 0.04308 0.00079 33 15 H 1S -0.07550 0.02396 0.04275 -0.03122 0.00193 34 16 H 1S 0.07586 0.02305 0.04274 0.03131 -0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03953 -0.14398 -0.02929 -0.01851 0.14520 2 1PX 0.12980 -0.22010 -0.00113 -0.00911 0.10877 3 1PY 0.22599 -0.08954 0.00182 -0.03991 0.40402 4 1PZ -0.02698 0.31189 -0.00554 -0.01830 0.08027 5 2 C 1S -0.03959 -0.14406 0.02909 -0.01872 0.14561 6 1PX -0.13035 -0.22031 0.00103 -0.00925 0.11006 7 1PY 0.22576 0.08896 0.00206 0.03988 -0.40392 8 1PZ 0.02713 0.31201 0.00543 -0.01824 0.07957 9 3 C 1S -0.14341 0.07227 0.00631 0.02406 -0.24234 10 1PX -0.05783 -0.29679 -0.00660 -0.00118 0.07267 11 1PY 0.56919 0.06185 -0.03697 0.01732 -0.15064 12 1PZ 0.04750 0.29519 -0.00630 0.00459 -0.06990 13 4 C 1S 0.14343 0.07209 -0.00616 0.02403 -0.24166 14 1PX 0.05652 -0.29654 0.00660 -0.00113 0.07188 15 1PY 0.56930 -0.06271 -0.03706 -0.01708 0.15078 16 1PZ -0.04731 0.29521 0.00640 0.00452 -0.06951 17 5 H 1S 0.24690 0.04549 0.02652 -0.02827 0.29832 18 6 H 1S -0.24688 0.04563 -0.02664 -0.02810 0.29806 19 7 H 1S -0.11068 0.31069 0.01447 -0.02079 0.16616 20 8 H 1S 0.11079 0.31070 -0.01450 -0.02070 0.16610 21 9 H 1S 0.07514 -0.20592 -0.01937 0.03859 -0.28594 22 10 H 1S -0.07520 -0.20585 0.01964 0.03851 -0.28628 23 11 C 1S -0.01086 0.00309 -0.20525 -0.02438 0.01617 24 1PX -0.00027 0.01145 -0.06828 0.17248 0.00045 25 1PY 0.02358 0.00182 0.62737 -0.02284 0.01621 26 1PZ -0.00048 -0.00453 -0.02726 -0.39926 -0.04763 27 12 C 1S 0.01087 0.00309 0.20512 -0.02541 0.01622 28 1PX 0.00022 0.01141 0.06795 0.17197 0.00049 29 1PY 0.02358 -0.00190 0.62763 0.01974 -0.01618 30 1PZ 0.00049 -0.00453 0.02489 -0.39934 -0.04759 31 13 H 1S -0.00909 0.00540 -0.16436 0.41287 0.02790 32 14 H 1S 0.00907 0.00535 0.16650 0.41191 0.02788 33 15 H 1S -0.00328 -0.00744 -0.16763 -0.36536 -0.06325 34 16 H 1S 0.00330 -0.00749 0.16573 -0.36619 -0.06324 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21351 0.16665 0.39968 -0.00849 -0.18664 2 1PX -0.23202 -0.01946 -0.04570 -0.01069 0.05058 3 1PY -0.03943 0.11586 -0.14266 0.01551 0.36982 4 1PZ 0.34134 0.15118 0.14477 -0.01126 0.00774 5 2 C 1S 0.21330 -0.16688 0.39965 0.00829 0.18656 6 1PX 0.23187 0.01925 -0.04603 0.01077 -0.05127 7 1PY -0.03799 0.11584 0.14273 0.01551 0.36969 8 1PZ -0.34144 -0.15131 0.14485 0.01114 -0.00777 9 3 C 1S -0.35213 0.34017 -0.00606 0.07375 0.15130 10 1PX 0.24852 0.13175 0.05836 0.04243 -0.07838 11 1PY -0.03076 -0.05513 -0.03315 0.00465 -0.28459 12 1PZ -0.17378 -0.15570 -0.08058 -0.07026 0.10169 13 4 C 1S 0.35251 -0.34021 -0.00645 -0.07386 -0.15143 14 1PX -0.24870 -0.13162 0.05824 -0.04251 0.07892 15 1PY -0.03152 -0.05542 0.03319 0.00462 -0.28431 16 1PZ 0.17403 0.15576 -0.08047 0.07036 -0.10168 17 5 H 1S 0.14820 0.00161 -0.38440 0.00038 0.43429 18 6 H 1S -0.14890 -0.00138 -0.38453 -0.00022 -0.43422 19 7 H 1S 0.04828 -0.39979 -0.05195 -0.11404 0.11043 20 8 H 1S -0.04836 0.39985 -0.05163 0.11423 -0.11024 21 9 H 1S 0.20159 0.31428 -0.32114 0.00312 -0.02462 22 10 H 1S -0.20113 -0.31405 -0.32121 -0.00290 0.02477 23 11 C 1S 0.00719 -0.08894 0.09920 0.47094 0.02658 24 1PX -0.01919 0.03846 -0.02260 -0.13193 0.00506 25 1PY -0.00772 0.02374 0.06792 -0.03107 -0.04026 26 1PZ -0.00276 -0.01449 -0.01954 0.06222 -0.02914 27 12 C 1S -0.00717 0.08889 0.09916 -0.47068 -0.02662 28 1PX 0.01922 -0.03850 -0.02240 0.13200 -0.00497 29 1PY -0.00768 0.02370 -0.06788 -0.03105 -0.04022 30 1PZ 0.00276 0.01450 -0.01957 -0.06230 0.02915 31 13 H 1S -0.00313 0.07165 -0.07831 -0.40780 0.02341 32 14 H 1S 0.00312 -0.07161 -0.07815 0.40762 -0.02336 33 15 H 1S -0.00442 0.03598 -0.10347 -0.25324 -0.01874 34 16 H 1S 0.00440 -0.03593 -0.10346 0.25292 0.01876 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09241 0.00164 0.10153 -0.31178 2 1PX 0.12675 0.00440 -0.04621 0.02357 3 1PY -0.14318 0.02445 0.01104 -0.08960 4 1PZ -0.22881 0.01071 0.05676 -0.17367 5 2 C 1S 0.09228 -0.00076 0.10187 0.31159 6 1PX 0.12640 -0.00488 -0.04613 -0.02332 7 1PY 0.14335 0.02429 -0.01144 -0.08966 8 1PZ -0.22864 -0.01017 0.05698 0.17357 9 3 C 1S -0.29818 0.01273 0.01753 0.06274 10 1PX -0.06790 -0.01011 0.03868 0.19787 11 1PY -0.24347 -0.02363 0.01511 0.05232 12 1PZ 0.12823 0.01388 -0.02886 -0.26124 13 4 C 1S -0.29819 -0.01254 0.01755 -0.06272 14 1PX -0.06829 0.01052 0.03835 -0.19800 15 1PY 0.24342 -0.02377 -0.01476 0.05185 16 1PZ 0.12826 -0.01415 -0.02840 0.26132 17 5 H 1S -0.19926 0.02411 -0.06174 0.10425 18 6 H 1S -0.19905 -0.02459 -0.06164 -0.10415 19 7 H 1S 0.39643 0.01070 -0.05152 -0.28371 20 8 H 1S 0.39641 -0.01121 -0.05104 0.28374 21 9 H 1S 0.17199 0.01540 -0.12852 -0.38430 22 10 H 1S 0.17209 -0.01658 -0.12804 0.38452 23 11 C 1S -0.04508 -0.10925 -0.35856 -0.06460 24 1PX 0.00380 -0.16385 0.05322 -0.01041 25 1PY -0.03317 0.00398 -0.27291 -0.01607 26 1PZ 0.00748 0.45132 0.04544 -0.00110 27 12 C 1S -0.04496 0.10586 -0.35989 0.06492 28 1PX 0.00373 0.16432 0.05130 0.01039 29 1PY 0.03316 0.00667 0.27298 -0.01629 30 1PZ 0.00742 -0.45096 0.04952 0.00106 31 13 H 1S 0.04083 -0.26951 0.33258 0.05573 32 14 H 1S 0.04075 0.27272 0.33032 -0.05604 33 15 H 1S 0.04562 0.42802 0.37214 0.05655 34 16 H 1S 0.04549 -0.42455 0.37632 -0.05689 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98520 3 1PY -0.03052 -0.00303 1.08812 4 1PZ 0.03544 -0.02441 0.04790 1.07118 5 2 C 1S -0.03376 0.04143 -0.02943 0.01850 1.12398 6 1PX 0.04134 -0.22932 0.07201 -0.12787 -0.03122 7 1PY 0.02950 -0.07252 0.02697 -0.04470 0.03045 8 1PZ 0.01849 -0.12799 0.04446 -0.11507 0.03545 9 3 C 1S -0.00277 -0.00240 -0.01311 -0.00891 0.29852 10 1PX -0.00710 0.00219 -0.01877 -0.01477 -0.36435 11 1PY 0.00747 0.02565 0.01553 -0.00070 0.23840 12 1PZ -0.01580 -0.02080 -0.00115 -0.01489 0.25178 13 4 C 1S 0.29853 0.33374 0.25645 -0.27037 -0.00277 14 1PX -0.36383 0.19718 -0.34391 0.51639 -0.00708 15 1PY -0.23922 -0.30638 -0.06717 0.18131 -0.00749 16 1PZ 0.25179 0.62748 0.12835 0.07675 -0.01580 17 5 H 1S 0.55287 -0.07205 -0.80679 -0.10568 0.01343 18 6 H 1S 0.01343 -0.01324 0.00995 -0.00218 0.55287 19 7 H 1S 0.03982 0.05908 0.02673 -0.02002 -0.01270 20 8 H 1S -0.01270 -0.01419 -0.00703 0.02011 0.03981 21 9 H 1S 0.00452 -0.00089 0.01641 0.00242 0.55216 22 10 H 1S 0.55216 -0.24699 0.30622 0.70777 0.00452 23 11 C 1S -0.00427 -0.00868 -0.00409 -0.01254 0.01374 24 1PX -0.03245 0.00870 -0.00739 -0.01815 0.13453 25 1PY -0.00095 -0.02250 0.01015 -0.01457 0.01957 26 1PZ -0.01398 0.00303 -0.00282 -0.00980 0.04809 27 12 C 1S 0.01372 -0.10904 0.04816 -0.06667 -0.00427 28 1PX 0.13453 -0.40004 0.14874 -0.22196 -0.03244 29 1PY -0.01928 0.08538 -0.01710 0.04965 0.00088 30 1PZ 0.04804 -0.17389 0.05781 -0.09425 -0.01398 31 13 H 1S 0.00897 -0.03443 0.01415 -0.02080 -0.00043 32 14 H 1S -0.00044 -0.02488 0.00037 -0.01252 0.00896 33 15 H 1S 0.00881 -0.03340 0.01337 -0.01840 0.00666 34 16 H 1S 0.00667 -0.01391 0.00270 -0.01082 0.00883 6 7 8 9 10 6 1PX 0.98518 7 1PY 0.00283 1.08815 8 1PZ -0.02434 -0.04796 1.07112 9 3 C 1S 0.33427 -0.25569 -0.27043 1.10057 10 1PX 0.19570 0.34434 0.51680 0.05274 1.00950 11 1PY 0.30683 -0.06576 -0.18025 0.02905 0.02695 12 1PZ 0.62783 -0.12704 0.07672 -0.03461 -0.00519 13 4 C 1S -0.00242 0.01311 -0.00890 0.28490 0.01712 14 1PX 0.00221 0.01874 -0.01476 0.01608 0.36984 15 1PY -0.02567 0.01551 0.00068 0.48758 0.01465 16 1PZ -0.02080 0.00111 -0.01487 0.03092 0.24244 17 5 H 1S -0.01321 -0.00997 -0.00217 0.04892 0.00316 18 6 H 1S -0.07369 0.80666 -0.10548 -0.01343 0.01605 19 7 H 1S -0.01420 0.00700 0.02012 0.56721 0.42509 20 8 H 1S 0.05915 -0.02660 -0.02001 -0.01954 -0.00769 21 9 H 1S -0.24634 -0.30690 0.70771 0.00167 0.02994 22 10 H 1S -0.00084 -0.01641 0.00241 -0.01653 -0.03884 23 11 C 1S -0.10895 -0.04837 -0.06669 -0.00181 0.02101 24 1PX -0.39954 -0.14945 -0.22194 -0.00221 -0.00772 25 1PY -0.08618 -0.01757 -0.05014 -0.00068 0.02387 26 1PZ -0.17385 -0.05819 -0.09430 0.00572 0.00272 27 12 C 1S -0.00870 0.00407 -0.01255 -0.00625 0.03934 28 1PX 0.00860 0.00735 -0.01818 -0.01331 0.21621 29 1PY 0.02249 0.01021 0.01452 0.00011 -0.02907 30 1PZ 0.00303 0.00281 -0.00978 -0.00548 0.08630 31 13 H 1S -0.02492 -0.00043 -0.01253 0.00801 0.03161 32 14 H 1S -0.03436 -0.01420 -0.02079 0.00203 -0.00866 33 15 H 1S -0.01387 -0.00273 -0.01079 0.00072 0.02821 34 16 H 1S -0.03341 -0.01345 -0.01842 0.00161 -0.00247 11 12 13 14 15 11 1PY 0.99315 12 1PZ -0.02305 1.05071 13 4 C 1S -0.48754 0.03085 1.10057 14 1PX -0.01256 0.24245 0.05282 1.00961 15 1PY -0.64804 0.01668 -0.02893 -0.02690 0.99302 16 1PZ -0.01634 0.31145 -0.03461 -0.00526 0.02303 17 5 H 1S -0.06705 0.00971 -0.01343 0.01603 0.00253 18 6 H 1S -0.00251 -0.00266 0.04892 0.00300 0.06705 19 7 H 1S 0.38059 -0.56408 -0.01954 -0.00764 -0.01996 20 8 H 1S 0.01994 -0.01001 0.56721 0.42582 -0.37958 21 9 H 1S -0.00603 0.00070 -0.01653 -0.03880 -0.01712 22 10 H 1S 0.01704 -0.03440 0.00167 0.02993 0.00610 23 11 C 1S 0.00431 0.02367 -0.00625 0.03933 -0.00575 24 1PX 0.00047 -0.01325 -0.01329 0.21614 -0.02300 25 1PY 0.00601 0.02094 -0.00013 0.02955 -0.00578 26 1PZ 0.00785 0.00325 -0.00548 0.08631 -0.01102 27 12 C 1S 0.00583 0.02949 -0.00181 0.02103 -0.00427 28 1PX 0.02343 0.17259 -0.00221 -0.00765 -0.00050 29 1PY -0.00578 -0.02443 0.00068 -0.02390 0.00596 30 1PZ 0.01118 0.06743 0.00571 0.00272 -0.00784 31 13 H 1S 0.00798 0.03354 0.00203 -0.00865 0.00211 32 14 H 1S -0.00213 -0.00719 0.00802 0.03160 -0.00792 33 15 H 1S 0.00432 0.02076 0.00161 -0.00247 -0.00099 34 16 H 1S 0.00098 -0.00103 0.00072 0.02825 -0.00427 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S -0.00267 0.86534 18 6 H 1S 0.00971 0.00219 0.86534 19 7 H 1S -0.01000 -0.01274 -0.01991 0.86249 20 8 H 1S -0.56421 -0.01991 -0.01274 -0.01510 0.86250 21 9 H 1S -0.03439 0.00060 -0.00635 0.07758 0.00759 22 10 H 1S 0.00069 -0.00634 0.00060 0.00759 0.07758 23 11 C 1S 0.02947 0.00903 -0.00498 0.00421 0.00346 24 1PX 0.17246 -0.00542 -0.00255 0.02530 0.00329 25 1PY 0.02480 -0.01367 0.00106 0.00145 0.00007 26 1PZ 0.06740 -0.00214 -0.00025 0.00861 0.00160 27 12 C 1S 0.02367 -0.00498 0.00903 0.00346 0.00421 28 1PX -0.01319 -0.00257 -0.00547 0.00330 0.02531 29 1PY -0.02096 -0.00107 0.01366 -0.00006 -0.00140 30 1PZ 0.00323 -0.00024 -0.00215 0.00161 0.00861 31 13 H 1S -0.00719 -0.00197 0.00681 0.00015 0.00247 32 14 H 1S 0.03350 0.00681 -0.00197 0.00247 0.00014 33 15 H 1S -0.00104 -0.00232 0.00618 0.00670 0.00308 34 16 H 1S 0.02079 0.00620 -0.00233 0.00308 0.00670 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.04885 0.85079 23 11 C 1S 0.00530 -0.00851 1.11901 24 1PX 0.02221 -0.05382 -0.01119 1.02286 25 1PY -0.00134 -0.00740 0.05836 -0.00965 1.02274 26 1PZ 0.01233 -0.01925 -0.00609 -0.03903 -0.00817 27 12 C 1S -0.00851 0.00531 0.30557 0.07444 -0.49424 28 1PX -0.05383 0.02224 0.07346 0.66160 0.05310 29 1PY 0.00728 0.00137 0.49441 -0.05046 -0.64642 30 1PZ -0.01924 0.01235 0.03017 0.22473 0.02049 31 13 H 1S 0.00607 0.00584 0.55474 -0.38431 0.39838 32 14 H 1S 0.00585 0.00609 -0.00971 -0.01902 0.01498 33 15 H 1S 0.00107 0.00253 0.55444 0.14410 0.39649 34 16 H 1S 0.00253 0.00104 -0.00745 -0.01685 0.01201 26 27 28 29 30 26 1PZ 1.11570 27 12 C 1S 0.03041 1.11901 28 1PX 0.22479 -0.01105 1.02283 29 1PY -0.01968 -0.05839 0.00965 1.02278 30 1PZ 0.19356 -0.00605 -0.03901 0.00813 1.11573 31 13 H 1S 0.59501 -0.00971 -0.01901 -0.01503 -0.01896 32 14 H 1S -0.01897 0.55474 -0.38348 -0.39885 0.59523 33 15 H 1S -0.69519 -0.00744 -0.01682 -0.01204 0.00265 34 16 H 1S 0.00264 0.55444 0.14478 -0.39652 -0.69503 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S -0.02605 0.86255 33 15 H 1S -0.01059 0.07692 0.85615 34 16 H 1S 0.07691 -0.01059 -0.02617 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98518 7 1PY 0.00000 1.08815 8 1PZ 0.00000 0.00000 1.07112 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00950 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99315 12 1PZ 0.00000 1.05071 13 4 C 1S 0.00000 0.00000 1.10057 14 1PX 0.00000 0.00000 0.00000 1.00961 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99302 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02283 29 1PY 0.00000 0.00000 0.00000 1.02278 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08812 4 1PZ 1.07118 5 2 C 1S 1.12398 6 1PX 0.98518 7 1PY 1.08815 8 1PZ 1.07112 9 3 C 1S 1.10057 10 1PX 1.00950 11 1PY 0.99315 12 1PZ 1.05071 13 4 C 1S 1.10057 14 1PX 1.00961 15 1PY 0.99302 16 1PZ 1.05069 17 5 H 1S 0.86534 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86250 21 9 H 1S 0.85080 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11570 27 12 C 1S 1.11901 28 1PX 1.02283 29 1PY 1.02278 30 1PZ 1.11573 31 13 H 1S 0.86254 32 14 H 1S 0.86255 33 15 H 1S 0.85615 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268466 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153890 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865342 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850800 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280305 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280341 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862545 0.000000 0.000000 0.000000 14 H 0.000000 0.862554 0.000000 0.000000 15 H 0.000000 0.000000 0.856146 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268466 2 C -0.268426 3 C -0.153925 4 C -0.153890 5 H 0.134662 6 H 0.134658 7 H 0.137505 8 H 0.137504 9 H 0.149200 10 H 0.149207 11 C -0.280305 12 C -0.280341 13 H 0.137455 14 H 0.137446 15 H 0.143854 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 2 C 0.015432 3 C -0.016419 4 C -0.016386 11 C 0.001005 12 C 0.000965 APT charges: 1 1 C -0.219798 2 C -0.219683 3 C -0.194436 4 C -0.194303 5 H 0.154927 6 H 0.154920 7 H 0.154286 8 H 0.154270 9 H 0.122214 10 H 0.122233 11 C -0.303729 12 C -0.303778 13 H 0.150719 14 H 0.150693 15 H 0.135691 16 H 0.135698 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057362 2 C 0.057450 3 C -0.040151 4 C -0.040033 11 C -0.017319 12 C -0.017386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0003 Z= 0.1477 Tot= 0.5517 N-N= 1.440473114661D+02 E-N=-2.461446153064D+02 KE=-2.102706355886D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952666 -0.971431 3 O -0.926207 -0.941252 4 O -0.805964 -0.818328 5 O -0.751841 -0.777568 6 O -0.656496 -0.680206 7 O -0.619264 -0.613090 8 O -0.588258 -0.586494 9 O -0.530475 -0.499588 10 O -0.512347 -0.489806 11 O -0.501741 -0.505144 12 O -0.462290 -0.453824 13 O -0.461049 -0.480589 14 O -0.440220 -0.447707 15 O -0.429255 -0.457711 16 O -0.327545 -0.360857 17 O -0.325332 -0.354731 18 V 0.017319 -0.260072 19 V 0.030663 -0.254564 20 V 0.098257 -0.218329 21 V 0.184945 -0.168033 22 V 0.193655 -0.188126 23 V 0.209697 -0.151703 24 V 0.210101 -0.237063 25 V 0.216293 -0.211602 26 V 0.218224 -0.178907 27 V 0.224919 -0.243694 28 V 0.229013 -0.244548 29 V 0.234956 -0.245864 30 V 0.238252 -0.189017 31 V 0.239726 -0.207085 32 V 0.244457 -0.201742 33 V 0.244615 -0.228608 34 V 0.249278 -0.209642 Total kinetic energy from orbitals=-2.102706355886D+01 Exact polarizability: 62.763 -0.007 67.153 -6.714 -0.007 33.561 Approx polarizability: 52.480 -0.009 60.148 -7.643 -0.009 24.973 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 --- -948.7389 -1.9045 -0.7989 -0.1529 -0.0064 3.1703 Low frequencies --- 4.4377 145.0786 200.5555 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132787 4.9008435 3.6311197 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 -- -948.7389 145.0786 200.5555 Red. masses -- 6.8322 2.0453 4.7276 Frc consts -- 3.6233 0.0254 0.1120 IR Inten -- 15.7273 0.5775 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 2 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.11 3 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 4 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 5 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 6 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 7 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 8 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 9 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 11 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.01 0.21 0.09 12 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 13 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 14 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 15 1 0.19 0.05 0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 16 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3506 355.1136 406.8856 Red. masses -- 2.6567 2.7479 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4116 0.6352 1.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 2 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 3 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 5 1 0.03 0.06 0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 6 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 0.39 0.01 0.36 8 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 9 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 10 1 0.12 0.22 0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 12 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 0.02 13 1 0.03 0.01 -0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 14 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 15 1 0.20 0.00 -0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 16 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.4464 592.4324 662.0255 Red. masses -- 3.6319 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5562 3.2326 5.9977 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 2 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 3 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 4 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 5 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 6 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 7 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 8 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 13 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 14 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9400 796.7739 863.1600 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7611 0.0022 9.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 3 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 6 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 7 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 12 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 13 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 14 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 897.9408 924.1957 927.0359 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9303 26.7554 0.8800 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.32 -0.02 -0.06 0.45 -0.03 0.02 0.01 0.00 -0.02 6 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 7 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 8 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 14 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 15 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6900 973.5244 1035.6038 Red. masses -- 1.3242 1.4213 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4595 2.0768 0.7642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 2 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 3 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 4 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 5 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 6 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 7 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 8 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 9 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 11 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 13 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 14 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 15 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 16 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8476 1092.2852 1092.6667 Red. masses -- 1.4824 1.2139 1.3308 Frc consts -- 0.9590 0.8533 0.9362 IR Inten -- 10.1488 110.8767 2.5731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 0.06 -0.02 0.05 -0.06 0.03 -0.03 2 6 -0.01 0.10 -0.04 0.05 0.02 0.05 0.07 0.04 0.04 3 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.02 -0.01 4 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 5 1 0.39 0.05 -0.28 -0.28 0.04 -0.16 0.30 -0.03 0.08 6 1 -0.39 0.05 0.28 -0.23 -0.04 -0.14 -0.34 -0.03 -0.11 7 1 -0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 -0.07 -0.04 8 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 9 1 0.15 -0.31 -0.10 -0.31 -0.04 -0.10 -0.35 -0.14 -0.16 10 1 -0.15 -0.31 0.10 -0.35 0.06 -0.12 0.30 -0.13 0.14 11 6 -0.03 0.00 -0.01 0.04 0.01 0.02 0.09 0.01 0.02 12 6 0.03 0.00 0.01 0.05 -0.01 0.02 -0.08 0.01 -0.02 13 1 0.13 0.02 0.08 -0.29 -0.07 -0.15 -0.29 -0.10 -0.14 14 1 -0.13 0.01 -0.08 -0.32 0.08 -0.17 0.24 -0.09 0.12 15 1 0.20 0.04 0.05 -0.34 -0.08 -0.10 -0.37 -0.02 -0.08 16 1 -0.20 0.04 -0.05 -0.39 0.08 -0.11 0.32 0.00 0.06 22 23 24 A A A Frequencies -- 1132.4165 1176.4351 1247.8339 Red. masses -- 1.4926 1.2990 1.1551 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2342 0.8777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 2 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 3 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 5 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 6 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 7 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 8 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 9 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 10 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 14 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 15 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0766 1306.1338 1324.1633 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1906 0.3244 23.8975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 6 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 7 1 0.19 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 10 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 13 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 14 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 15 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 16 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2357 1388.6935 1443.9446 Red. masses -- 1.1035 2.1699 3.9005 Frc consts -- 1.1470 2.4655 4.7915 IR Inten -- 9.6593 15.5370 1.3768 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 2 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 3 6 -0.02 0.03 0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 4 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 5 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 6 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 7 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 8 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 9 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 10 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.25 -0.03 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 13 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 14 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 15 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 16 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.8460 1609.6770 2704.6896 Red. masses -- 8.9505 7.0483 1.0872 Frc consts -- 13.5989 10.7600 4.6859 IR Inten -- 1.5998 0.1675 0.7400 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.14 -0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 2 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.15 0.35 0.13 -0.25 0.20 0.23 0.00 0.00 0.00 4 6 -0.14 -0.34 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 5 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 6 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 7 1 0.01 0.02 0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 9 1 0.12 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 10 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 11 6 0.01 0.39 0.01 0.01 0.01 0.01 0.02 0.00 -0.05 12 6 0.01 -0.39 0.01 -0.01 0.02 -0.01 -0.02 0.00 0.05 13 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 14 1 -0.11 0.00 0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 15 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7143 2711.7580 2735.8149 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4536 10.0214 86.9517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 6 1 -0.05 0.36 -0.01 0.05 -0.36 0.01 -0.01 0.06 0.00 7 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 8 1 -0.09 0.08 0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 9 1 0.18 0.17 -0.53 -0.16 -0.16 0.48 0.01 0.01 -0.03 10 1 0.18 -0.16 -0.52 0.17 -0.16 -0.49 0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 13 1 -0.03 0.03 0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 14 1 -0.03 -0.04 0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 15 1 0.00 -0.01 0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 16 1 0.00 0.02 0.02 0.01 -0.07 -0.10 0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0879 2758.4404 2762.5985 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9131 90.7795 28.1612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 3 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 4 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 6 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 7 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.02 8 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 9 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 10 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 13 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 14 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 15 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 16 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7581 2771.6754 2774.1438 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0630 24.7893 140.8882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 3 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 6 1 0.01 -0.09 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 7 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 8 1 0.34 -0.29 -0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 9 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 10 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 11 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 12 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 13 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 0.21 -0.22 -0.31 14 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 15 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 16 1 0.03 -0.10 -0.17 -0.04 0.11 0.20 0.07 -0.22 -0.37 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23706 466.81038 734.91514 X 0.99964 -0.00041 -0.02685 Y 0.00041 1.00000 -0.00003 Z 0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11786 Rotational constants (GHZ): 4.39926 3.86611 2.45571 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.0 (Joules/Mol) 81.09344 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.55 391.85 510.93 585.42 (Kelvin) 672.55 852.38 952.51 1025.76 1146.38 1241.89 1291.93 1329.71 1333.80 1373.58 1400.68 1490.00 1507.62 1571.55 1572.10 1629.29 1692.63 1795.35 1867.64 1879.23 1905.17 1911.03 1998.02 2077.51 2310.45 2315.96 3891.44 3897.23 3901.61 3936.22 3959.64 3968.78 3974.76 3976.43 3987.82 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129048D-45 -45.889249 -105.663901 Total V=0 0.356933D+14 13.552587 31.205984 Vib (Bot) 0.328777D-58 -58.483099 -134.662312 Vib (Bot) 1 0.139960D+01 0.146005 0.336189 Vib (Bot) 2 0.994004D+00 -0.002612 -0.006014 Vib (Bot) 3 0.708752D+00 -0.149505 -0.344249 Vib (Bot) 4 0.517818D+00 -0.285823 -0.658131 Vib (Bot) 5 0.435832D+00 -0.360681 -0.830500 Vib (Bot) 6 0.361617D+00 -0.441751 -1.017169 Vib (Bot) 7 0.254005D+00 -0.595158 -1.370401 Vib (V=0) 0.909362D+01 0.958737 2.207573 Vib (V=0) 1 0.198623D+01 0.298030 0.686240 Vib (V=0) 2 0.161267D+01 0.207547 0.477894 Vib (V=0) 3 0.136737D+01 0.135886 0.312889 Vib (V=0) 4 0.121982D+01 0.086294 0.198700 Vib (V=0) 5 0.116329D+01 0.065687 0.151249 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 Vib (V=0) 7 0.106082D+01 0.025641 0.059042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128053 11.807778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003931 0.000006903 0.000001077 2 6 -0.000017390 0.000002014 -0.000017451 3 6 0.000011728 -0.000001295 0.000020893 4 6 0.000009912 -0.000018390 -0.000009664 5 1 -0.000003123 0.000002075 0.000001244 6 1 -0.000007089 -0.000001565 -0.000001219 7 1 0.000003065 0.000001517 -0.000002693 8 1 -0.000003923 -0.000000897 0.000002513 9 1 0.000011575 0.000001474 -0.000004579 10 1 0.000004737 0.000000409 0.000005420 11 6 -0.000030738 -0.000000406 0.000011855 12 6 0.000004670 -0.000005151 -0.000011318 13 1 0.000002126 0.000004002 -0.000000536 14 1 -0.000001580 0.000002980 0.000005811 15 1 0.000006100 0.000000745 0.000002878 16 1 0.000006000 0.000005584 -0.000004231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030738 RMS 0.000008612 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026401 RMS 0.000004090 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 --- -0.09130 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02570 0.02869 0.03190 Eigenvalues --- 0.03912 0.04280 0.04495 0.04597 0.05591 Eigenvalues --- 0.06032 0.06100 0.06877 0.08286 0.09890 Eigenvalues --- 0.10820 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39932 0.54357 Eigenvalues --- 0.55803 0.63929 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D4 D15 1 0.56909 0.51741 0.21226 0.19267 -0.17148 A17 R9 R15 D16 R1 1 0.16754 0.15592 -0.15367 -0.15362 -0.13786 Angle between quadratic step and forces= 69.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021868 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R4 3.99641 0.00000 0.00000 -0.00015 -0.00015 3.99626 R5 2.60745 -0.00003 0.00000 -0.00007 -0.00007 2.60738 R6 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R7 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R8 3.99614 0.00000 0.00000 0.00012 0.00012 3.99626 R9 2.66663 -0.00001 0.00000 -0.00002 -0.00002 2.66661 R10 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R11 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R12 4.40885 0.00000 0.00000 -0.00047 -0.00047 4.40839 R13 4.30076 0.00000 0.00000 -0.00089 -0.00089 4.29987 R14 4.40850 0.00000 0.00000 -0.00011 -0.00011 4.40839 R15 2.61115 0.00000 0.00000 -0.00001 -0.00001 2.61114 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 R18 2.04616 0.00001 0.00000 0.00003 0.00003 2.04619 R19 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 2.11115 0.00000 0.00000 -0.00003 -0.00003 2.11113 A2 2.12518 0.00000 0.00000 0.00002 0.00002 2.12521 A3 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A4 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A5 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A6 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11113 A7 2.12510 0.00000 0.00000 0.00011 0.00011 2.12521 A8 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A9 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A10 1.78115 0.00000 0.00000 0.00019 0.00019 1.78134 A11 2.10677 0.00000 0.00000 0.00007 0.00007 2.10684 A12 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09686 A13 2.06551 0.00000 0.00000 -0.00005 -0.00005 2.06545 A14 2.10678 0.00000 0.00000 0.00006 0.00006 2.10684 A15 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A16 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A17 1.41947 0.00000 0.00000 0.00048 0.00048 1.41994 A18 1.91770 0.00001 0.00000 0.00020 0.00020 1.91790 A19 1.56399 0.00000 0.00000 0.00001 0.00001 1.56401 A20 1.57219 0.00000 0.00000 -0.00010 -0.00010 1.57209 A21 1.72075 0.00001 0.00000 0.00038 0.00038 1.72113 A22 2.04309 0.00000 0.00000 -0.00012 -0.00012 2.04296 A23 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A24 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A25 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A26 1.91803 -0.00001 0.00000 -0.00013 -0.00013 1.91790 A27 1.56414 0.00000 0.00000 -0.00014 -0.00014 1.56401 A28 1.57179 0.00001 0.00000 0.00029 0.00029 1.57209 A29 1.72137 0.00000 0.00000 -0.00024 -0.00024 1.72113 A30 1.28242 0.00000 0.00000 -0.00007 -0.00007 1.28235 A31 2.04264 0.00001 0.00000 0.00032 0.00032 2.04296 A32 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A33 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A34 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 D1 2.97147 0.00000 0.00000 0.00013 0.00013 2.97159 D2 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D3 -0.58431 0.00000 0.00000 0.00006 0.00006 -0.58425 D4 2.73960 0.00000 0.00000 -0.00007 -0.00007 2.73953 D5 1.04063 0.00000 0.00000 0.00006 0.00006 1.04069 D6 -1.91865 0.00000 0.00000 -0.00006 -0.00006 -1.91871 D7 -0.90853 0.00001 0.00000 -0.00030 -0.00030 -0.90882 D8 -3.05426 0.00000 0.00000 -0.00019 -0.00019 -3.05445 D9 1.23564 0.00001 0.00000 -0.00015 -0.00015 1.23549 D10 -3.08757 0.00000 0.00000 -0.00029 -0.00029 -3.08785 D11 1.04989 0.00000 0.00000 -0.00018 -0.00018 1.04971 D12 -0.94340 0.00000 0.00000 -0.00014 -0.00014 -0.94354 D13 -2.97161 0.00000 0.00000 0.00001 0.00001 -2.97159 D14 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D15 0.58438 0.00000 0.00000 -0.00013 -0.00013 0.58425 D16 -2.73933 0.00000 0.00000 -0.00020 -0.00020 -2.73953 D17 -1.04091 0.00000 0.00000 0.00022 0.00022 -1.04069 D18 1.91857 0.00000 0.00000 0.00015 0.00015 1.91871 D19 -2.14245 0.00000 0.00000 0.00031 0.00031 -2.14214 D20 1.38474 0.00000 0.00000 0.00019 0.00019 1.38493 D21 0.90930 0.00000 0.00000 -0.00048 -0.00048 0.90882 D22 3.05496 0.00000 0.00000 -0.00051 -0.00051 3.05445 D23 -1.23496 0.00000 0.00000 -0.00053 -0.00053 -1.23549 D24 3.08833 0.00000 0.00000 -0.00048 -0.00048 3.08785 D25 -1.04920 0.00000 0.00000 -0.00051 -0.00051 -1.04971 D26 0.94407 0.00000 0.00000 -0.00053 -0.00053 0.94354 D27 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D28 2.96246 0.00000 0.00000 0.00016 0.00016 2.96261 D29 -2.96272 0.00000 0.00000 0.00011 0.00011 -2.96261 D30 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D31 -2.15250 0.00000 0.00000 -0.00054 -0.00054 -2.15304 D32 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D33 0.45638 0.00000 0.00000 0.00040 0.00040 0.45678 D34 1.78025 0.00000 0.00000 0.00018 0.00018 1.78043 D35 -1.78861 0.00000 0.00000 0.00014 0.00014 -1.78847 D36 -0.45706 0.00000 0.00000 0.00028 0.00028 -0.45678 D37 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D38 1.32364 0.00000 0.00000 0.00001 0.00001 1.32365 D39 -2.24522 0.00000 0.00000 -0.00003 -0.00003 -2.24525 D40 -1.78076 0.00000 0.00000 0.00033 0.00033 -1.78043 D41 -1.32393 0.00000 0.00000 0.00028 0.00028 -1.32365 D42 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D43 2.71426 0.00000 0.00000 0.00003 0.00003 2.71429 D44 1.78799 0.00000 0.00000 0.00048 0.00048 1.78847 D45 2.24482 0.00001 0.00000 0.00043 0.00043 2.24525 D46 -2.71450 0.00000 0.00000 0.00021 0.00021 -2.71429 D47 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.681769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1147 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3331 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2759 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3329 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9603 -DE/DX = 0.0 ! ! A2 A(4,1,10) 121.7641 -DE/DX = 0.0 ! ! A3 A(4,1,12) 99.9246 -DE/DX = 0.0 ! ! A4 A(5,1,10) 113.3673 -DE/DX = 0.0 ! ! A5 A(5,1,12) 102.0598 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.962 -DE/DX = 0.0 ! ! A7 A(3,2,9) 121.7591 -DE/DX = 0.0 ! ! A8 A(3,2,11) 99.9245 -DE/DX = 0.0 ! ! A9 A(6,2,9) 113.3666 -DE/DX = 0.0 ! ! A10 A(6,2,11) 102.0526 -DE/DX = 0.0 ! ! A11 A(2,3,4) 120.709 -DE/DX = 0.0 ! ! A12 A(2,3,7) 120.1426 -DE/DX = 0.0 ! ! A13 A(4,3,7) 118.3449 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7098 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1423 -DE/DX = 0.0 ! ! A16 A(3,4,8) 118.3426 -DE/DX = 0.0 ! ! A17 A(2,9,13) 81.3295 -DE/DX = 0.0 ! ! A18 A(2,11,12) 109.8762 -DE/DX = 0.0 ! ! A19 A(2,11,13) 89.6103 -DE/DX = 0.0 ! ! A20 A(2,11,15) 90.0796 -DE/DX = 0.0 ! ! A21 A(9,11,12) 98.5917 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.0602 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.9056 -DE/DX = 0.0 ! ! A24 A(12,11,15) 120.6476 -DE/DX = 0.0 ! ! A25 A(13,11,15) 114.2058 -DE/DX = 0.0 ! ! A26 A(1,12,11) 109.8947 -DE/DX = 0.0 ! ! A27 A(1,12,14) 89.6188 -DE/DX = 0.0 ! ! A28 A(1,12,16) 90.0572 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.627 -DE/DX = 0.0 ! ! A30 A(10,12,14) 73.4775 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.0348 -DE/DX = 0.0 ! ! A32 A(11,12,14) 120.9026 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6472 -DE/DX = 0.0 ! ! A34 A(14,12,16) 114.2069 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 170.2525 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.6982 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) -33.4783 -DE/DX = 0.0 ! ! D4 D(10,1,4,8) 156.9674 -DE/DX = 0.0 ! ! D5 D(12,1,4,3) 59.6234 -DE/DX = 0.0 ! ! D6 D(12,1,4,8) -109.9308 -DE/DX = 0.0 ! ! D7 D(4,1,12,11) -52.0547 -DE/DX = 0.0 ! ! D8 D(4,1,12,14) -174.9961 -DE/DX = 0.0 ! ! D9 D(4,1,12,16) 70.7969 -DE/DX = 0.0 ! ! D10 D(5,1,12,11) -176.9045 -DE/DX = 0.0 ! ! D11 D(5,1,12,14) 60.1541 -DE/DX = 0.0 ! ! D12 D(5,1,12,16) -54.0529 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -170.2606 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.6949 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 33.4823 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) -156.952 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -59.6398 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) 109.9259 -DE/DX = 0.0 ! ! D19 D(3,2,9,13) -122.7531 -DE/DX = 0.0 ! ! D20 D(6,2,9,13) 79.3397 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) 52.0992 -DE/DX = 0.0 ! ! D22 D(3,2,11,13) 175.0361 -DE/DX = 0.0 ! ! D23 D(3,2,11,15) -70.7581 -DE/DX = 0.0 ! ! D24 D(6,2,11,12) 176.9482 -DE/DX = 0.0 ! ! D25 D(6,2,11,13) -60.1149 -DE/DX = 0.0 ! ! D26 D(6,2,11,15) 54.0909 -DE/DX = 0.0 ! ! D27 D(2,3,4,1) -0.002 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) 169.7363 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -169.7514 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.013 -DE/DX = 0.0 ! ! D31 D(2,9,11,13) -123.3292 -DE/DX = 0.0 ! ! D32 D(2,11,12,1) -0.0256 -DE/DX = 0.0 ! ! D33 D(2,11,12,10) 26.1487 -DE/DX = 0.0 ! ! D34 D(2,11,12,14) 102.0009 -DE/DX = 0.0 ! ! D35 D(2,11,12,16) -102.4797 -DE/DX = 0.0 ! ! D36 D(9,11,12,1) -26.1874 -DE/DX = 0.0 ! ! D37 D(9,11,12,10) -0.0131 -DE/DX = 0.0 ! ! D38 D(9,11,12,14) 75.8391 -DE/DX = 0.0 ! ! D39 D(9,11,12,16) -128.6415 -DE/DX = 0.0 ! ! D40 D(13,11,12,1) -102.03 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) -75.8557 -DE/DX = 0.0 ! ! D42 D(13,11,12,14) -0.0036 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 155.5159 -DE/DX = 0.0 ! ! D44 D(15,11,12,1) 102.4444 -DE/DX = 0.0 ! ! D45 D(15,11,12,10) 128.6187 -DE/DX = 0.0 ! ! D46 D(15,11,12,14) -155.5292 -DE/DX = 0.0 ! ! D47 D(15,11,12,16) -0.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C6H10|TYY15|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.6989103468,1.2909721509,0.4888821886|C,-0.068 2843813,-1.4578520741,0.5175884543|C,-1.0693478887,-0.9730430567,-0.29 89189793|C,-1.3848377224,0.4022799977,-0.3132809014|H,-0.8252753358,2. 3590023029,0.3710502825|H,0.2839135639,-2.4763327983,0.4216617548|H,-1 .5109318482,-1.6131215209,-1.0622419428|H,-2.0575887573,0.770648317,-1 .0872853029|H,0.1383563476,-1.0205652123,1.4894567322|H,-0.3267259046, 1.0069076513,1.4682681078|C,1.5742800477,-0.3510068911,-0.2231453719|C ,1.2654355059,0.9957284035,-0.236787408|H,2.1987071503,-0.770534741,0. 5556549687|H,1.6412213264,1.6602424348,0.5310776663|H,1.5548289661,-0. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:30:53 2018.