Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8224. 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 22-Jan-2018 ****************************************** %chk=H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78027 -1.55305 -0.4094 H -0.37658 -2.55274 -0.32881 H -1.83911 -1.53598 -0.62206 C -0.04769 -0.4497 -0.25449 C 1.39106 -0.44971 0.04986 C 2.12359 -1.55304 0.20489 H -0.49192 0.54668 -0.33515 H 1.83541 0.54665 0.13053 H 3.18252 -1.5361 0.41723 H 1.71987 -2.55274 0.12396 C 1.03165 -1.50253 1.93631 H 1.69645 -2.34955 2.03996 H 1.54472 -0.55217 1.99711 C -0.27798 -1.61744 1.75345 H -0.94278 -0.77042 1.6498 H -0.79105 -2.5678 1.69264 Add virtual bond connecting atoms C11 and C6 Dist= 3.87D+00. Add virtual bond connecting atoms H12 and C6 Dist= 3.87D+00. Add virtual bond connecting atoms H12 and H10 Dist= 3.64D+00. Add virtual bond connecting atoms H13 and C5 Dist= 3.70D+00. Add virtual bond connecting atoms H16 and H2 Dist= 3.90D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(2,16) 2.0636 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4706 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.956 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0801 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.0812 calculate D2E/DX2 analytically ! ! R12 R(6,11) 2.0476 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.0456 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.9269 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3273 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0817 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2864 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4573 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2552 calculate D2E/DX2 analytically ! ! A4 A(1,2,16) 90.2733 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 124.1622 calculate D2E/DX2 analytically ! ! A6 A(1,4,7) 121.4673 calculate D2E/DX2 analytically ! ! A7 A(5,4,7) 114.3662 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 124.1621 calculate D2E/DX2 analytically ! ! A9 A(4,5,8) 114.3717 calculate D2E/DX2 analytically ! ! A10 A(4,5,13) 106.4329 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 121.4619 calculate D2E/DX2 analytically ! ! A12 A(6,5,13) 78.3319 calculate D2E/DX2 analytically ! ! A13 A(8,5,13) 86.6976 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 123.2611 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 123.4537 calculate D2E/DX2 analytically ! ! A16 A(5,6,11) 77.5807 calculate D2E/DX2 analytically ! ! A17 A(5,6,12) 108.1666 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 113.2838 calculate D2E/DX2 analytically ! ! A19 A(9,6,11) 110.8658 calculate D2E/DX2 analytically ! ! A20 A(9,6,12) 91.9746 calculate D2E/DX2 analytically ! ! A21 A(10,6,11) 83.5102 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 79.4128 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 114.0504 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0199 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 123.4897 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 123.4903 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 89.6998 calculate D2E/DX2 analytically ! ! A28 A(5,13,11) 87.2945 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 123.4897 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 123.4903 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0199 calculate D2E/DX2 analytically ! ! A32 A(2,16,14) 87.3283 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -89.6382 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 89.9972 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -0.3027 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,7) -179.4991 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 179.2968 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 0.1003 calculate D2E/DX2 analytically ! ! D7 D(1,2,16,14) -50.835 calculate D2E/DX2 analytically ! ! D8 D(1,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,4,5,8) 179.2531 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,13) -86.8661 calculate D2E/DX2 analytically ! ! D11 D(7,4,5,6) 179.2476 calculate D2E/DX2 analytically ! ! D12 D(7,4,5,8) -1.4993 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,13) 92.3815 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,9) 179.2763 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,10) -0.2744 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,11) -73.7623 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,12) -75.7369 calculate D2E/DX2 analytically ! ! D18 D(8,5,6,9) 0.0739 calculate D2E/DX2 analytically ! ! D19 D(8,5,6,10) -179.4769 calculate D2E/DX2 analytically ! ! D20 D(8,5,6,11) 107.0353 calculate D2E/DX2 analytically ! ! D21 D(8,5,6,12) 105.0606 calculate D2E/DX2 analytically ! ! D22 D(13,5,6,9) -78.6627 calculate D2E/DX2 analytically ! ! D23 D(13,5,6,10) 101.7866 calculate D2E/DX2 analytically ! ! D24 D(13,5,6,11) 28.2987 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,12) 26.3241 calculate D2E/DX2 analytically ! ! D26 D(4,5,13,11) 61.1483 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,11) -61.3242 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,11) 175.6 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,13) -58.6542 calculate D2E/DX2 analytically ! ! D30 D(5,6,11,14) 63.4392 calculate D2E/DX2 analytically ! ! D31 D(9,6,11,13) 62.4817 calculate D2E/DX2 analytically ! ! D32 D(9,6,11,14) -175.4249 calculate D2E/DX2 analytically ! ! D33 D(10,6,11,13) 174.964 calculate D2E/DX2 analytically ! ! D34 D(10,6,11,14) -62.9427 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,6) -60.3149 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,10) -99.0536 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,10) 80.9464 calculate D2E/DX2 analytically ! ! D38 D(6,11,13,5) 34.6953 calculate D2E/DX2 analytically ! ! D39 D(12,11,13,5) 102.766 calculate D2E/DX2 analytically ! ! D40 D(14,11,13,5) -77.234 calculate D2E/DX2 analytically ! ! D41 D(6,11,14,15) -93.0971 calculate D2E/DX2 analytically ! ! D42 D(6,11,14,16) 86.9029 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) -180.0 calculate D2E/DX2 analytically ! ! D47 D(11,14,16,2) -87.3764 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,2) 92.6236 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 -0.780269 -1.553046 -0.409398 2 1 0 -0.376576 -2.552737 -0.328811 3 1 0 -1.839113 -1.535981 -0.622057 4 6 0 -0.047691 -0.449702 -0.254493 5 6 0 1.391065 -0.449710 0.049863 6 6 0 2.123585 -1.553037 0.204887 7 1 0 -0.491916 0.546675 -0.335149 8 1 0 1.835409 0.546645 0.130525 9 1 0 3.182519 -1.536099 0.417234 10 1 0 1.719868 -2.552741 0.123959 11 6 0 1.031648 -1.502529 1.936307 12 1 0 1.696445 -2.349548 2.039961 13 1 0 1.544719 -0.552169 1.997115 14 6 0 -0.277978 -1.617443 1.753449 15 1 0 -0.942776 -0.770423 1.649795 16 1 0 -0.791049 -2.567803 1.692641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081131 0.000000 3 H 1.080122 1.805215 0.000000 4 C 1.333429 2.129893 2.127039 0.000000 5 C 2.478500 2.773206 3.473544 1.470596 0.000000 6 C 2.968116 2.745002 4.048098 2.478471 1.333397 7 H 2.120729 3.101564 2.496940 1.093896 2.164864 8 H 3.397351 3.835367 4.290201 2.164951 1.093925 9 H 4.048123 3.775883 5.128051 3.473577 2.127090 10 H 2.744912 2.144779 3.775802 2.773132 2.129868 11 C 2.964444 2.866495 3.845466 2.659515 2.190041 12 H 3.573218 3.154327 4.499822 3.451948 2.768236 13 H 3.492654 3.619887 4.390702 2.759711 1.955990 14 C 2.221339 2.284798 2.843730 2.334198 2.655468 15 H 2.208887 2.722519 2.559455 2.128462 2.847710 16 H 2.334184 2.063561 2.742429 2.971575 3.456394 6 7 8 9 10 6 C 0.000000 7 H 3.397245 0.000000 8 H 2.120669 2.373457 0.000000 9 H 1.080148 4.290164 2.496944 0.000000 10 H 1.081177 3.835251 3.101545 1.805248 0.000000 11 C 2.047607 3.417601 2.847103 2.633431 2.204812 12 H 2.045575 4.337993 3.471770 2.345924 1.926888 13 H 2.132816 3.285543 2.185417 2.479220 2.746211 14 C 2.858268 3.015198 3.432720 3.710409 2.742518 15 H 3.478910 2.424464 3.429455 4.373045 3.548873 16 H 3.426114 3.728456 4.363287 4.298875 2.960691 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081722 1.804281 0.000000 14 C 1.327314 2.125186 2.125184 0.000000 15 H 2.125186 3.100218 2.521090 1.081731 0.000000 16 H 2.125184 2.521090 3.100209 1.081722 1.804281 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 -1.563844 -0.352214 0.575964 2 1 0 -1.135931 0.053533 1.482112 3 1 0 -2.640172 -0.270104 0.538016 4 6 0 -0.836868 -0.893536 -0.402050 5 6 0 0.629517 -1.002076 -0.377875 6 6 0 1.395775 -0.571293 0.624733 7 1 0 -1.303665 -1.287451 -1.309541 8 1 0 1.060938 -1.485939 -1.259025 9 1 0 2.471498 -0.668672 0.632303 10 1 0 1.003356 -0.096640 1.513359 11 6 0 0.828041 1.176663 -0.278054 12 1 0 1.510402 1.467797 0.509199 13 1 0 1.320757 0.678294 -1.102059 14 6 0 -0.478480 1.407085 -0.237178 15 1 0 -1.160841 1.115951 -1.024431 16 1 0 -0.971195 1.905453 0.586827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8284538 3.9852257 2.7907601 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.955236079985 -0.665588397192 1.088414635267 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 H2 Shell 2 S 6 bf 5 - 5 -2.146597916706 0.101162816525 2.800786148742 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 H3 Shell 3 S 6 bf 6 - 6 -4.989201595753 -0.510423315021 1.016702794195 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 C4 Shell 4 SP 6 bf 7 - 10 -1.581451239585 -1.688537741552 -0.759764153319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.189615518072 -1.893648630492 -0.714080793766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 2.637631910910 -1.079586881468 1.180574284998 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.463570132142 -2.432929666292 -2.474674380693 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 2.004881649867 -2.808017227783 -2.379213067701 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 4.670453925195 -1.263606662882 1.194879993397 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 1.896068355853 -0.182622502448 2.859834641860 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 1.564771315428 2.223570622178 -0.525446031100 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.854246264927 2.773734831327 0.962245816985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.495868852718 1.281790695344 -2.082589103890 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 C14 Shell 14 SP 6 bf 29 - 32 -0.904195679439 2.659005181299 -0.448201465614 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 H15 Shell 15 S 6 bf 33 - 33 -2.193670647086 2.108840977014 -1.935893315726 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 -1.835293229281 3.600785137575 1.108941614031 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 147.5015308673 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=895192. 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) = 0.170715750492 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0081 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=1.60D-02 Max=9.18D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=3.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.08D-04 Max=3.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.28D-05 Max=8.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=1.92D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.37D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=6.89D-08 Max=5.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.11082 -0.97111 -0.92947 -0.81720 -0.73567 Alpha occ. eigenvalues -- -0.67978 -0.63070 -0.58737 -0.54228 -0.52335 Alpha occ. eigenvalues -- -0.51895 -0.46119 -0.44869 -0.43790 -0.42258 Alpha occ. eigenvalues -- -0.34376 -0.31550 Alpha virt. eigenvalues -- 0.01284 0.06153 0.08070 0.16276 0.18943 Alpha virt. eigenvalues -- 0.21070 0.21359 0.21465 0.21569 0.22390 Alpha virt. eigenvalues -- 0.22641 0.22975 0.23293 0.24442 0.24843 Alpha virt. eigenvalues -- 0.25258 0.25688 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11082 -0.97111 -0.92947 -0.81720 -0.73567 1 1 C 1S 0.27666 0.50283 -0.08638 0.37013 -0.06829 2 1PX 0.09756 0.03888 -0.03657 -0.08200 0.01304 3 1PY -0.00582 -0.03865 0.09176 0.05015 0.14009 4 1PZ -0.06965 -0.10867 0.04479 0.12048 0.08655 5 2 H 1S 0.13297 0.18335 -0.00160 0.23068 0.05496 6 3 H 1S 0.08691 0.21498 -0.01982 0.21736 -0.03247 7 4 C 1S 0.35720 0.39509 -0.26414 -0.25093 -0.17635 8 1PX 0.06614 -0.17986 -0.07001 -0.21461 0.12082 9 1PY 0.06934 0.07226 0.06478 0.09925 0.04451 10 1PZ 0.06540 0.09874 -0.02020 0.21359 0.00546 11 5 C 1S 0.41372 -0.19614 -0.36595 -0.28819 0.17855 12 1PX -0.01902 -0.22029 0.01088 0.19801 0.10604 13 1PY 0.09711 -0.04758 0.04908 0.07101 -0.07018 14 1PZ 0.07706 -0.07519 -0.05021 0.22096 0.06286 15 6 C 1S 0.36286 -0.38698 -0.23033 0.35894 0.12372 16 1PX -0.10001 -0.00681 0.05390 0.09299 -0.03521 17 1PY 0.02149 -0.00476 0.10857 0.05635 -0.16803 18 1PZ -0.09595 0.07516 0.07508 0.14441 -0.05087 19 7 H 1S 0.11615 0.16420 -0.10954 -0.18282 -0.12198 20 8 H 1S 0.13933 -0.09037 -0.15548 -0.20585 0.09335 21 9 H 1S 0.12309 -0.18143 -0.08503 0.21634 0.04371 22 10 H 1S 0.16652 -0.14197 -0.04951 0.23834 -0.00596 23 11 C 1S 0.35436 -0.17969 0.45037 -0.07505 -0.39495 24 1PX -0.06643 -0.08888 -0.16878 0.09242 -0.29187 25 1PY -0.07609 0.04997 0.09171 -0.01298 0.02745 26 1PZ 0.01898 -0.01607 0.01118 0.09782 0.00213 27 12 H 1S 0.15300 -0.12197 0.17132 0.05568 -0.29245 28 13 H 1S 0.18111 -0.12486 0.12785 -0.06318 -0.26021 29 14 C 1S 0.30119 0.08930 0.50914 -0.10822 0.39731 30 1PX 0.07861 -0.11444 0.14048 -0.06144 -0.28182 31 1PY -0.08255 -0.03186 0.01358 0.00558 0.05760 32 1PZ 0.00743 0.00486 0.00431 0.07998 0.02499 33 15 H 1S 0.13957 0.10113 0.18245 -0.06489 0.26161 34 16 H 1S 0.11481 0.06903 0.21190 0.01069 0.29416 6 7 8 9 10 O O O O O Eigenvalues -- -0.67978 -0.63070 -0.58737 -0.54228 -0.52335 1 1 C 1S -0.26629 0.03790 0.01809 -0.00748 0.01481 2 1PX 0.14955 -0.32488 -0.12421 0.00131 0.49529 3 1PY -0.11894 -0.01662 0.04698 0.25345 -0.03440 4 1PZ -0.27133 -0.16848 0.20606 0.28717 -0.05835 5 2 H 1S -0.24212 -0.16421 0.12882 0.23279 0.09050 6 3 H 1S -0.22427 0.22845 0.09326 0.00716 -0.35163 7 4 C 1S 0.29202 -0.00498 0.02838 -0.02956 0.05441 8 1PX -0.11059 -0.31672 0.08273 0.26957 -0.02331 9 1PY -0.04360 -0.04907 -0.22328 0.01967 0.15573 10 1PZ -0.12916 -0.25450 -0.17994 -0.22485 0.27395 11 5 C 1S -0.25225 -0.04705 0.07816 -0.04706 -0.04097 12 1PX -0.17877 0.29620 -0.08453 -0.26088 0.05243 13 1PY 0.03602 -0.09984 -0.23405 0.04946 -0.04837 14 1PZ 0.13604 -0.23112 -0.21663 -0.27037 -0.18829 15 6 C 1S 0.24625 0.07897 -0.03004 -0.00671 -0.07420 16 1PX 0.10924 0.37444 0.09901 0.10315 0.38109 17 1PY 0.09525 -0.07429 0.03491 0.24824 -0.00831 18 1PZ 0.30824 -0.11067 0.16144 0.30047 -0.12141 19 7 H 1S 0.24273 0.23529 0.14855 0.03734 -0.16885 20 8 H 1S -0.24068 0.20484 0.20695 0.04961 0.11631 21 9 H 1S 0.18697 0.28233 0.05367 0.06029 0.23782 22 10 H 1S 0.26436 -0.13706 0.09136 0.21988 -0.19174 23 11 C 1S -0.10698 0.00507 0.01741 -0.04876 -0.00239 24 1PX -0.07158 0.06121 0.06498 0.16891 0.25290 25 1PY 0.04638 -0.00273 0.23275 -0.20191 0.00072 26 1PZ 0.10778 -0.15359 0.35951 -0.18959 0.02931 27 12 H 1S 0.00368 -0.03799 0.25899 -0.05390 0.12743 28 13 H 1S -0.15678 0.12199 -0.21063 0.19094 0.08462 29 14 C 1S 0.10290 0.05932 0.01142 -0.03967 -0.01234 30 1PX -0.06361 -0.10173 0.04374 -0.24780 -0.21376 31 1PY 0.01830 0.02532 0.22776 -0.14068 0.04909 32 1PZ -0.00901 -0.14937 0.36283 -0.18700 0.12205 33 15 H 1S 0.08644 0.15414 -0.21934 0.20349 0.01091 34 16 H 1S 0.05251 -0.00684 0.24954 -0.06429 0.14362 11 12 13 14 15 O O O O O Eigenvalues -- -0.51895 -0.46119 -0.44869 -0.43790 -0.42258 1 1 C 1S 0.07024 -0.03542 0.00681 -0.00640 -0.00651 2 1PX 0.12872 0.10026 -0.09793 -0.30040 -0.09173 3 1PY -0.08047 0.13313 -0.24774 0.09296 -0.12851 4 1PZ 0.16192 0.33358 0.13072 -0.16453 -0.13035 5 2 H 1S 0.13163 0.26377 -0.02627 -0.20445 -0.13380 6 3 H 1S -0.06470 -0.10069 0.07013 0.25813 0.06790 7 4 C 1S 0.01626 0.09388 0.03115 0.04403 0.01073 8 1PX 0.07710 -0.00426 0.14790 0.40760 0.00777 9 1PY -0.06950 -0.16670 -0.31006 0.15738 -0.03305 10 1PZ 0.11448 -0.31049 0.20719 0.06535 0.12346 11 5 C 1S -0.02187 -0.09658 0.02504 0.05938 -0.01173 12 1PX -0.07972 -0.01243 -0.20067 -0.37656 -0.06419 13 1PY -0.18670 0.19633 -0.26044 0.19805 0.07268 14 1PZ -0.12229 0.28466 0.26217 0.04700 -0.10999 15 6 C 1S 0.04198 0.03831 0.01433 -0.01470 0.01518 16 1PX 0.30260 0.11615 0.01310 0.31737 -0.00846 17 1PY -0.12673 -0.13495 -0.28411 0.03807 0.11104 18 1PZ 0.17286 -0.32114 0.11434 -0.16628 0.14165 19 7 H 1S -0.06383 0.31401 -0.08073 -0.22038 -0.08294 20 8 H 1S 0.09868 -0.31820 -0.12541 -0.20535 0.03016 21 9 H 1S 0.25264 0.12124 0.04943 0.25338 -0.00591 22 10 H 1S 0.00877 -0.25788 -0.03174 -0.21544 0.11604 23 11 C 1S 0.04223 0.01432 0.07766 -0.01751 -0.01987 24 1PX -0.44783 -0.02252 0.25571 -0.02440 -0.06410 25 1PY 0.10623 -0.07656 0.26474 -0.02552 -0.21960 26 1PZ -0.14386 -0.12174 -0.25871 0.15745 -0.39683 27 12 H 1S -0.22719 -0.11047 0.07850 0.06138 -0.33015 28 13 H 1S -0.08451 0.09407 0.15867 -0.10174 0.30642 29 14 C 1S 0.01224 -0.01416 0.05267 -0.00893 0.01566 30 1PX 0.47430 0.04275 -0.15080 0.01026 0.03435 31 1PY -0.09079 0.04890 0.31063 -0.06587 0.21693 32 1PZ -0.13980 0.16122 -0.24451 0.06834 0.41574 33 15 H 1S -0.13318 -0.12835 0.15041 -0.02565 -0.30943 34 16 H 1S -0.25061 0.10589 0.05357 -0.00122 0.33649 16 17 18 19 20 O O V V V Eigenvalues -- -0.34376 -0.31550 0.01284 0.06153 0.08070 1 1 C 1S 0.01278 0.04489 0.00876 -0.02098 -0.01377 2 1PX 0.05808 0.04944 0.05241 0.00327 -0.04055 3 1PY 0.52173 0.02390 0.50287 0.15197 -0.36776 4 1PZ -0.25742 0.01187 -0.23683 -0.08048 0.16946 5 2 H 1S 0.00836 0.05099 0.01142 -0.02889 -0.02267 6 3 H 1S -0.00295 -0.01849 -0.00262 0.01222 0.00840 7 4 C 1S 0.01486 0.03749 0.00684 -0.00014 -0.00418 8 1PX 0.03533 0.01930 -0.03426 0.01107 0.06045 9 1PY 0.43941 0.22103 -0.34389 -0.36950 0.38460 10 1PZ -0.20526 -0.07380 0.17271 0.15865 -0.20058 11 5 C 1S 0.00622 0.05234 -0.00134 0.01535 0.00583 12 1PX -0.02075 0.04319 -0.03091 0.07638 -0.00532 13 1PY -0.22396 0.40989 -0.38638 0.34136 -0.36772 14 1PZ 0.13116 -0.16299 0.19493 -0.13991 0.20435 15 6 C 1S 0.00773 0.05897 0.01505 0.02110 0.01984 16 1PX -0.05656 -0.02527 0.03987 -0.01911 0.02505 17 1PY -0.40920 0.28600 0.51279 -0.06756 0.37769 18 1PZ 0.21190 -0.12518 -0.24330 0.03041 -0.18117 19 7 H 1S 0.00283 -0.00332 0.00172 0.00505 0.00365 20 8 H 1S -0.00580 -0.00212 0.00405 -0.00678 0.00249 21 9 H 1S -0.00782 -0.01421 -0.00381 -0.00465 -0.00566 22 10 H 1S 0.02124 0.05442 0.00835 0.04326 0.03068 23 11 C 1S 0.06615 -0.09201 -0.00417 -0.02398 -0.02169 24 1PX 0.09564 -0.00489 -0.02766 0.05407 0.05265 25 1PY 0.22105 0.46303 0.00863 0.53496 0.31818 26 1PZ -0.17598 -0.15862 -0.07078 -0.23095 -0.21261 27 12 H 1S 0.01431 -0.02645 -0.06410 0.01672 -0.03527 28 13 H 1S 0.08905 -0.08869 -0.01127 -0.01274 -0.01202 29 14 C 1S -0.08743 -0.03372 -0.00130 0.01013 0.01641 30 1PX 0.07387 0.11820 0.04354 -0.10154 -0.04116 31 1PY 0.03664 0.54376 0.08755 -0.49929 -0.31697 32 1PZ 0.09101 -0.25206 -0.07223 0.23018 0.18166 33 15 H 1S -0.11376 -0.02893 -0.02216 0.00702 0.00243 34 16 H 1S 0.00970 -0.00979 -0.03283 -0.02329 0.02762 21 22 23 24 25 V V V V V Eigenvalues -- 0.16276 0.18943 0.21070 0.21359 0.21465 1 1 C 1S -0.00498 -0.07222 -0.00732 0.06703 0.10568 2 1PX 0.15478 0.00934 -0.17729 0.12819 -0.06765 3 1PY -0.01226 0.13378 0.01118 0.09496 -0.09535 4 1PZ -0.00343 0.27716 -0.01410 0.22238 -0.20280 5 2 H 1S -0.09098 -0.24511 0.07602 -0.33949 0.17174 6 3 H 1S 0.22828 0.08297 -0.17083 0.07960 -0.15532 7 4 C 1S 0.26011 -0.01716 -0.03670 -0.21292 -0.11443 8 1PX 0.57738 0.00385 -0.09078 -0.04058 0.02961 9 1PY -0.03144 0.15638 0.05455 0.13712 -0.07407 10 1PZ 0.02144 0.32219 0.09310 0.26779 -0.14293 11 5 C 1S -0.25280 -0.01687 0.38504 0.17058 0.29501 12 1PX 0.57676 0.03920 0.13553 -0.07661 0.13160 13 1PY -0.05623 0.18714 0.04955 -0.12775 0.07520 14 1PZ -0.00335 0.37234 0.12973 -0.24005 0.20934 15 6 C 1S 0.00664 -0.08257 -0.20471 -0.07669 -0.11337 16 1PX 0.17078 0.00613 0.39861 0.04881 0.25443 17 1PY -0.01928 0.16108 0.02557 -0.09647 0.12639 18 1PZ 0.01195 0.32930 0.13071 -0.20156 0.28550 19 7 H 1S 0.06157 0.36364 0.10070 0.39711 -0.03756 20 8 H 1S -0.07179 0.40065 -0.20972 -0.34183 -0.09473 21 9 H 1S -0.24518 0.08866 -0.22648 -0.00300 -0.13030 22 10 H 1S 0.09649 -0.29346 0.17490 0.30163 -0.09341 23 11 C 1S -0.01324 0.00970 -0.06452 -0.02766 0.00560 24 1PX 0.00264 0.00632 -0.13166 -0.04715 0.00944 25 1PY -0.04085 0.00616 -0.12349 0.06483 0.13908 26 1PZ 0.02748 0.00657 -0.24715 0.12511 0.29276 27 12 H 1S -0.00235 -0.00603 0.35173 -0.07693 -0.27201 28 13 H 1S 0.01894 -0.00677 -0.16482 0.18016 0.29867 29 14 C 1S 0.01260 0.00698 -0.02101 0.03072 -0.00252 30 1PX 0.01748 -0.01654 -0.04969 -0.04887 0.00445 31 1PY 0.03547 0.00926 -0.08526 0.08137 0.12139 32 1PZ -0.01955 0.00854 -0.18495 0.13247 0.24266 33 15 H 1S -0.00995 -0.01015 -0.20508 0.07741 0.24880 34 16 H 1S -0.00144 -0.01095 0.19078 -0.18486 -0.26760 26 27 28 29 30 V V V V V Eigenvalues -- 0.21569 0.22390 0.22641 0.22975 0.23293 1 1 C 1S -0.19472 0.22419 -0.31603 -0.20531 0.21646 2 1PX -0.40254 0.09107 0.02738 0.35419 -0.23326 3 1PY 0.16632 0.01094 -0.04567 -0.07756 -0.11767 4 1PZ 0.27360 0.02886 -0.10300 -0.09385 -0.28944 5 2 H 1S 0.02879 -0.20406 0.27382 0.10066 0.17061 6 3 H 1S -0.22944 -0.07652 0.23138 0.44459 -0.35619 7 4 C 1S 0.40851 -0.17466 -0.00959 -0.17602 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PX 1.10102 17 1PY 0.00000 0.99840 18 1PZ 0.00000 0.00000 1.07329 19 7 H 1S 0.00000 0.00000 0.00000 0.86333 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86276 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85445 22 10 H 1S 0.00000 0.84037 23 11 C 1S 0.00000 0.00000 1.11605 24 1PX 0.00000 0.00000 0.00000 1.04087 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02817 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.10483 27 12 H 1S 0.00000 0.85520 28 13 H 1S 0.00000 0.00000 0.85018 29 14 C 1S 0.00000 0.00000 0.00000 1.11134 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03171 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.08391 32 1PZ 0.00000 1.13133 33 15 H 1S 0.00000 0.00000 0.84707 34 16 H 1S 0.00000 0.00000 0.00000 0.85927 Gross orbital populations: 1 1 1 C 1S 1.11990 2 1PX 1.09718 3 1PY 0.99528 4 1PZ 1.07213 5 2 H 1S 0.84410 6 3 H 1S 0.85637 7 4 C 1S 1.10238 8 1PX 0.98106 9 1PY 1.00283 10 1PZ 1.03810 11 5 C 1S 1.10242 12 1PX 0.98419 13 1PY 0.99761 14 1PZ 1.03419 15 6 C 1S 1.11872 16 1PX 1.10102 17 1PY 0.99840 18 1PZ 1.07329 19 7 H 1S 0.86333 20 8 H 1S 0.86276 21 9 H 1S 0.85445 22 10 H 1S 0.84037 23 11 C 1S 1.11605 24 1PX 1.04087 25 1PY 1.02817 26 1PZ 1.10483 27 12 H 1S 0.85520 28 13 H 1S 0.85018 29 14 C 1S 1.11134 30 1PX 1.03171 31 1PY 1.08391 32 1PZ 1.13133 33 15 H 1S 0.84707 34 16 H 1S 0.85927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.284495 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844104 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856371 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124360 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.118400 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.291439 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863327 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862756 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854449 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840367 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.289929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855196 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850181 0.000000 0.000000 0.000000 14 C 0.000000 4.358291 0.000000 0.000000 15 H 0.000000 0.000000 0.847066 0.000000 16 H 0.000000 0.000000 0.000000 0.859271 Mulliken charges: 1 1 C -0.284495 2 H 0.155896 3 H 0.143629 4 C -0.124360 5 C -0.118400 6 C -0.291439 7 H 0.136673 8 H 0.137244 9 H 0.145551 10 H 0.159633 11 C -0.289929 12 H 0.144804 13 H 0.149819 14 C -0.358291 15 H 0.152934 16 H 0.140729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015030 4 C 0.012314 5 C 0.018844 6 C 0.013746 11 C 0.004694 14 C -0.064628 APT charges: 1 1 C -0.284495 2 H 0.155896 3 H 0.143629 4 C -0.124360 5 C -0.118400 6 C -0.291439 7 H 0.136673 8 H 0.137244 9 H 0.145551 10 H 0.159633 11 C -0.289929 12 H 0.144804 13 H 0.149819 14 C -0.358291 15 H 0.152934 16 H 0.140729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015030 4 C 0.012314 5 C 0.018844 6 C 0.013746 11 C 0.004694 14 C -0.064628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1688 Y= -0.5137 Z= 0.3156 Tot= 0.6261 N-N= 1.475015308673D+02 E-N=-2.525635539241D+02 KE=-2.114543729470D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.110816 -1.125823 2 O -0.971115 -0.975450 3 O -0.929474 -0.947904 4 O -0.817198 -0.824371 5 O -0.735665 -0.765376 6 O -0.679777 -0.694329 7 O -0.630701 -0.618281 8 O -0.587366 -0.584458 9 O -0.542282 -0.507807 10 O -0.523347 -0.511143 11 O -0.518951 -0.499826 12 O -0.461186 -0.475426 13 O -0.448691 -0.443542 14 O -0.437903 -0.446467 15 O -0.422583 -0.464031 16 O -0.343763 -0.357684 17 O -0.315502 -0.330800 18 V 0.012838 -0.264220 19 V 0.061528 -0.237455 20 V 0.080701 -0.225288 21 V 0.162759 -0.188946 22 V 0.189429 -0.213869 23 V 0.210702 -0.215552 24 V 0.213586 -0.230431 25 V 0.214649 -0.202505 26 V 0.215687 -0.189210 27 V 0.223899 -0.215345 28 V 0.226408 -0.210813 29 V 0.229754 -0.198405 30 V 0.232928 -0.202356 31 V 0.244417 -0.204391 32 V 0.248427 -0.213990 33 V 0.252580 -0.202542 34 V 0.256880 -0.229468 Total kinetic energy from orbitals=-2.114543729470D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.886 -4.843 24.156 0.755 11.663 32.823 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 -0.010156009 -0.010299363 -0.023275758 2 1 0.000531694 -0.004037846 -0.009116609 3 1 -0.000856899 0.000117658 -0.000582195 4 6 0.019131262 0.026719227 -0.032419728 5 6 -0.010053373 0.034945526 -0.055228983 6 6 0.027632407 -0.017868689 -0.034056196 7 1 -0.000376841 -0.000448818 -0.000955914 8 1 0.000899530 0.000269706 -0.000676847 9 1 0.002730342 0.000196964 -0.001585552 10 1 0.003721929 -0.006636846 -0.013600429 11 6 0.005371504 -0.008741817 0.054500820 12 1 -0.001027759 -0.006203369 0.016958788 13 1 -0.002529504 0.006911727 0.035032639 14 6 -0.028701116 -0.015038646 0.036694925 15 1 -0.005586852 0.001423991 0.021379881 16 1 -0.000730315 -0.001309403 0.006931159 ------------------------------------------------------------------- Cartesian Forces: Max 0.055228983 RMS 0.019080225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067250719 RMS 0.013845707 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 --- -0.00079 0.00429 0.00505 0.00662 0.01140 Eigenvalues --- 0.01454 0.01523 0.01575 0.01681 0.01904 Eigenvalues --- 0.02296 0.02732 0.03041 0.03542 0.03713 Eigenvalues --- 0.03973 0.04428 0.04823 0.05963 0.06355 Eigenvalues --- 0.07762 0.08381 0.08749 0.09358 0.10732 Eigenvalues --- 0.11310 0.12917 0.20202 0.22403 0.23649 Eigenvalues --- 0.24679 0.25707 0.26080 0.26848 0.27330 Eigenvalues --- 0.27500 0.27735 0.28227 0.36471 0.63839 Eigenvalues --- 0.69886 0.78699 Eigenvectors required to have negative eigenvalues: R12 D15 D3 D43 D46 1 0.34063 -0.28327 0.26479 0.25067 -0.22085 D2 D23 D39 R14 A27 1 -0.20799 -0.18601 -0.18598 -0.17742 0.17278 RFO step: Lambda0=6.132819591D-03 Lambda=-6.80488933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.04034184 RMS(Int)= 0.00109830 Iteration 2 RMS(Cart)= 0.00102003 RMS(Int)= 0.00055957 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00055957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00955 0.00000 0.00038 0.00044 2.04348 R2 2.04114 0.00096 0.00000 0.00284 0.00284 2.04397 R3 2.51982 0.02428 0.00000 0.01306 0.01313 2.53295 R4 3.89956 0.04443 0.00000 0.11123 0.11126 4.01083 R5 2.77902 0.00244 0.00000 -0.02473 -0.02472 2.75431 R6 2.06716 -0.00019 0.00000 -0.00323 -0.00323 2.06394 R7 2.51976 0.02706 0.00000 0.01823 0.01888 2.53864 R8 2.06722 0.00056 0.00000 -0.00051 -0.00051 2.06671 R9 3.69629 0.06725 0.00000 0.17760 0.17753 3.87382 R10 2.04118 0.00237 0.00000 0.00337 0.00337 2.04455 R11 2.04313 0.00712 0.00000 0.00185 0.00147 2.04460 R12 3.86942 0.04286 0.00000 -0.02650 -0.02643 3.84299 R13 3.86558 0.01457 0.00000 0.06535 0.06577 3.93135 R14 3.64129 0.00879 0.00000 0.11437 0.11417 3.75546 R15 2.04418 0.00175 0.00000 -0.00182 -0.00181 2.04236 R16 2.04416 0.01915 0.00000 0.00392 0.00290 2.04706 R17 2.50826 0.02649 0.00000 0.01796 0.01794 2.52620 R18 2.04418 0.00250 0.00000 0.00295 0.00295 2.04713 R19 2.04416 -0.00430 0.00000 -0.01335 -0.01343 2.03073 A1 1.97722 0.00023 0.00000 -0.01048 -0.01045 1.96677 A2 2.15474 -0.00030 0.00000 0.02268 0.02186 2.17659 A3 2.15121 0.00002 0.00000 -0.01196 -0.01193 2.13928 A4 1.57557 0.04187 0.00000 0.00909 0.01011 1.58568 A5 2.16704 -0.00030 0.00000 -0.01419 -0.01516 2.15188 A6 2.12000 -0.00076 0.00000 -0.00687 -0.00696 2.11305 A7 1.99607 0.00097 0.00000 0.02047 0.02032 2.01639 A8 2.16704 0.00835 0.00000 0.00542 0.00411 2.17115 A9 1.99616 -0.00625 0.00000 0.00688 0.00699 2.00315 A10 1.85760 0.01046 0.00000 -0.00739 -0.00707 1.85053 A11 2.11991 -0.00216 0.00000 -0.01177 -0.01150 2.10841 A12 1.36715 -0.01395 0.00000 -0.05578 -0.05545 1.31170 A13 1.51316 0.00898 0.00000 0.02444 0.02365 1.53680 A14 2.15131 -0.00490 0.00000 -0.01266 -0.01259 2.13872 A15 2.15467 0.00423 0.00000 0.00769 0.00530 2.15997 A16 1.35404 0.01761 0.00000 0.07255 0.07316 1.42720 A17 1.88786 0.01410 0.00000 0.06959 0.06963 1.95749 A18 1.97718 0.00063 0.00000 0.00448 0.00425 1.98143 A19 1.93497 -0.00905 0.00000 -0.03791 -0.03777 1.89721 A20 1.60526 -0.00492 0.00000 -0.03316 -0.03269 1.57257 A21 1.45753 -0.00283 0.00000 0.02373 0.02367 1.48119 A22 1.38601 -0.00517 0.00000 0.02274 0.02218 1.40820 A23 1.99056 0.01161 0.00000 -0.00386 -0.00365 1.98691 A24 1.97257 -0.00059 0.00000 0.03122 0.03027 2.00284 A25 2.15530 0.00193 0.00000 -0.01953 -0.01998 2.13532 A26 2.15531 -0.00135 0.00000 -0.01169 -0.01204 2.14327 A27 1.56556 0.01473 0.00000 -0.04281 -0.04250 1.52306 A28 1.52358 0.01035 0.00000 -0.00175 -0.00173 1.52185 A29 2.15530 -0.00175 0.00000 -0.02244 -0.02346 2.13184 A30 2.15531 0.00611 0.00000 0.02355 0.02346 2.17877 A31 1.97257 -0.00436 0.00000 -0.00111 -0.00219 1.97038 A32 1.52417 0.00507 0.00000 -0.04086 -0.04042 1.48374 D1 -1.56448 -0.00079 0.00000 0.03177 0.03165 -1.53283 D2 1.57075 -0.00998 0.00000 0.07256 0.07279 1.64354 D3 -0.00528 0.00615 0.00000 -0.09315 -0.09320 -0.09848 D4 -3.13285 0.01400 0.00000 -0.03798 -0.03850 3.11183 D5 3.12932 -0.00394 0.00000 -0.04832 -0.04814 3.08118 D6 0.00175 0.00391 0.00000 0.00684 0.00656 0.00831 D7 -0.88724 0.00482 0.00000 0.00948 0.01035 -0.87689 D8 0.00000 0.01326 0.00000 0.00143 0.00146 0.00146 D9 3.12856 0.00820 0.00000 0.04714 0.04745 -3.10718 D10 -1.51610 0.02140 0.00000 0.07387 0.07348 -1.44262 D11 3.12846 0.00589 0.00000 -0.05040 -0.05064 3.07782 D12 -0.02617 0.00083 0.00000 -0.00469 -0.00465 -0.03081 D13 1.61236 0.01403 0.00000 0.02204 0.02138 1.63374 D14 3.12896 -0.00782 0.00000 0.02903 0.02896 -3.12526 D15 -0.00479 0.00028 0.00000 0.11058 0.11063 0.10584 D16 -1.28739 -0.00760 0.00000 0.02894 0.02930 -1.25810 D17 -1.32186 -0.00594 0.00000 0.03269 0.03258 -1.28928 D18 0.00129 -0.00240 0.00000 -0.01993 -0.01980 -0.01851 D19 -3.13246 0.00570 0.00000 0.06163 0.06187 -3.07059 D20 1.86812 -0.00218 0.00000 -0.02001 -0.01946 1.84866 D21 1.83365 -0.00052 0.00000 -0.01627 -0.01618 1.81747 D22 -1.37292 -0.00478 0.00000 -0.01652 -0.01609 -1.38901 D23 1.77651 0.00332 0.00000 0.06503 0.06558 1.84209 D24 0.49391 -0.00456 0.00000 -0.01661 -0.01575 0.47815 D25 0.45944 -0.00290 0.00000 -0.01286 -0.01247 0.44697 D26 1.06724 0.01126 0.00000 0.03700 0.03703 1.10427 D27 -1.07031 0.00618 0.00000 0.04308 0.04290 -1.02741 D28 3.06480 0.00814 0.00000 0.05094 0.05082 3.11562 D29 -1.02371 0.00257 0.00000 0.00082 0.00210 -1.02161 D30 1.10722 -0.00034 0.00000 -0.00292 -0.00217 1.10505 D31 1.09051 0.00307 0.00000 0.01095 0.01119 1.10170 D32 -3.06174 0.00016 0.00000 0.00721 0.00691 -3.05483 D33 3.05370 0.00239 0.00000 0.02310 0.02240 3.07609 D34 -1.09856 -0.00052 0.00000 0.01937 0.01812 -1.08044 D35 -1.05269 -0.00462 0.00000 0.01911 0.01963 -1.03307 D36 -1.72881 0.01281 0.00000 -0.02760 -0.02877 -1.75758 D37 1.41278 0.00757 0.00000 0.03363 0.03317 1.44596 D38 0.60555 -0.00390 0.00000 -0.01748 -0.01854 0.58701 D39 1.79360 -0.01969 0.00000 0.03463 0.03495 1.82856 D40 -1.34799 -0.01445 0.00000 -0.02660 -0.02730 -1.37529 D41 -1.62485 -0.01300 0.00000 -0.03994 -0.03937 -1.66422 D42 1.51674 -0.02064 0.00000 0.03651 0.03685 1.55359 D43 3.14159 -0.00659 0.00000 -0.08640 -0.08603 3.05556 D44 0.00000 -0.01422 0.00000 -0.00996 -0.00982 -0.00982 D45 0.00000 -0.01236 0.00000 -0.01884 -0.01911 -0.01911 D46 -3.14159 -0.02000 0.00000 0.05761 0.05710 -3.08449 D47 -1.52501 0.01298 0.00000 -0.02856 -0.02866 -1.55366 D48 1.61659 0.00606 0.00000 0.04072 0.04138 1.65797 Item Value Threshold Converged? Maximum Force 0.067251 0.000450 NO RMS Force 0.013846 0.000300 NO Maximum Displacement 0.152458 0.001800 NO RMS Displacement 0.040641 0.001200 NO Predicted change in Energy=-2.008044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773633 -1.531087 -0.409077 2 1 0 -0.383921 -2.537970 -0.348557 3 1 0 -1.840227 -1.506559 -0.587081 4 6 0 -0.031332 -0.418667 -0.318916 5 6 0 1.392447 -0.429964 -0.007343 6 6 0 2.110842 -1.542186 0.219727 7 1 0 -0.484156 0.570493 -0.415826 8 1 0 1.853691 0.559065 0.064475 9 1 0 3.164632 -1.514705 0.463344 10 1 0 1.721110 -2.544439 0.100461 11 6 0 1.041171 -1.528491 1.949244 12 1 0 1.698617 -2.376195 2.080502 13 1 0 1.524069 -0.562542 2.034063 14 6 0 -0.276487 -1.666202 1.770741 15 1 0 -0.943130 -0.813972 1.717655 16 1 0 -0.795800 -2.606226 1.732414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081366 0.000000 3 H 1.081623 1.800425 0.000000 4 C 1.340380 2.148637 2.127797 0.000000 5 C 2.462878 2.777697 3.456202 1.457516 0.000000 6 C 2.952240 2.745611 4.032761 2.478174 1.343388 7 H 2.121434 3.110806 2.486444 1.092190 2.165504 8 H 3.390548 3.843062 4.282097 2.157837 1.093655 9 H 4.033772 3.781333 5.113910 3.468057 2.130458 10 H 2.740485 2.152398 3.772669 2.786725 2.142580 11 C 2.975769 2.886143 3.838734 2.743451 2.271208 12 H 3.608911 3.203664 4.516159 3.547091 2.870654 13 H 3.490910 3.635879 4.368072 2.824267 2.049937 14 C 2.239870 2.294111 2.833742 2.446040 2.734083 15 H 2.250771 2.748475 2.568320 2.266111 2.928821 16 H 2.396331 2.122438 2.771309 3.094799 3.542781 6 7 8 9 10 6 C 0.000000 7 H 3.406076 0.000000 8 H 2.122612 2.386702 0.000000 9 H 1.081932 4.293558 2.485595 0.000000 10 H 1.081955 3.851305 3.106543 1.809915 0.000000 11 C 2.033621 3.510828 2.927530 2.591752 2.216409 12 H 2.080381 4.436116 3.564291 2.346607 1.987304 13 H 2.143787 3.364327 2.290400 2.462767 2.775889 14 C 2.849626 3.134806 3.521479 3.684229 2.748005 15 H 3.478624 2.584403 3.527101 4.351784 3.564829 16 H 3.445138 3.847545 4.452066 4.299649 3.000322 11 12 13 14 15 11 C 0.000000 12 H 1.080772 0.000000 13 H 1.083255 1.822625 0.000000 14 C 1.336806 2.121575 2.128240 0.000000 15 H 2.121702 3.090474 2.500080 1.083294 0.000000 16 H 2.140792 2.529071 3.106353 1.074617 1.798360 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 -1.574136 -0.253241 0.563611 2 1 0 -1.142303 0.143490 1.472168 3 1 0 -2.640731 -0.084988 0.500551 4 6 0 -0.892120 -0.921247 -0.377260 5 6 0 0.554738 -1.094278 -0.345408 6 6 0 1.355795 -0.611259 0.618797 7 1 0 -1.394623 -1.320646 -1.260917 8 1 0 0.970644 -1.634087 -1.200809 9 1 0 2.429325 -0.745100 0.604776 10 1 0 0.992625 -0.126747 1.515448 11 6 0 0.906148 1.149012 -0.294920 12 1 0 1.606955 1.448635 0.471346 13 1 0 1.347742 0.624047 -1.133280 14 6 0 -0.390729 1.469071 -0.242742 15 1 0 -1.075039 1.235176 -1.049302 16 1 0 -0.852764 2.031877 0.547557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6349944 4.0223436 2.7146719 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 146.7068281966 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 0.011858 -0.000220 0.027422 Ang= 3.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.150551107459 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0071 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 -0.008599676 -0.005380011 -0.016802265 2 1 0.001415823 -0.001947954 -0.007336317 3 1 -0.000442100 0.000097165 -0.000427384 4 6 0.012961341 0.014883394 -0.021987774 5 6 -0.003715719 0.025853109 -0.044118398 6 6 0.019266424 -0.009680991 -0.030747316 7 1 0.000169712 -0.000090455 -0.001086498 8 1 0.000842996 0.000102355 -0.000388394 9 1 0.001869374 -0.000132895 -0.001340425 10 1 0.003292656 -0.004822543 -0.011384141 11 6 -0.000444316 -0.008813075 0.043937076 12 1 0.000411692 -0.004653653 0.014597754 13 1 -0.002771899 0.003888237 0.028809429 14 6 -0.020738560 -0.005849267 0.029477543 15 1 -0.003637295 0.000214827 0.014159078 16 1 0.000119546 -0.003668245 0.004638030 ------------------------------------------------------------------- Cartesian Forces: Max 0.044118398 RMS 0.014581834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052268969 RMS 0.010206333 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 --- 0.00126 0.00429 0.00518 0.00669 0.01150 Eigenvalues --- 0.01454 0.01525 0.01574 0.01682 0.01900 Eigenvalues --- 0.02294 0.02731 0.03036 0.03532 0.03708 Eigenvalues --- 0.03965 0.04422 0.04808 0.05945 0.06356 Eigenvalues --- 0.07742 0.08348 0.08739 0.09347 0.10680 Eigenvalues --- 0.11298 0.12899 0.20134 0.22272 0.23605 Eigenvalues --- 0.24674 0.25632 0.26039 0.26829 0.27329 Eigenvalues --- 0.27501 0.27731 0.28224 0.36468 0.63756 Eigenvalues --- 0.69859 0.78618 Eigenvectors required to have negative eigenvalues: R12 D15 D3 D43 D23 1 -0.36570 0.29393 -0.26546 -0.25384 0.21091 D2 D39 D46 R14 A27 1 0.20706 0.19202 0.18471 0.18414 -0.16774 RFO step: Lambda0=6.587469611D-03 Lambda=-4.66503276D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.03855507 RMS(Int)= 0.00123291 Iteration 2 RMS(Cart)= 0.00113529 RMS(Int)= 0.00068815 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00068815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04348 0.00659 0.00000 -0.00118 -0.00109 2.04240 R2 2.04397 0.00051 0.00000 0.00231 0.00231 2.04628 R3 2.53295 0.01608 0.00000 0.01242 0.01273 2.54568 R4 4.01083 0.03294 0.00000 0.06269 0.06270 4.07353 R5 2.75431 0.00217 0.00000 -0.02328 -0.02302 2.73129 R6 2.06394 -0.00006 0.00000 -0.00251 -0.00251 2.06143 R7 2.53864 0.01785 0.00000 0.01629 0.01685 2.55548 R8 2.06671 0.00042 0.00000 -0.00143 -0.00143 2.06528 R9 3.87382 0.05227 0.00000 0.18063 0.18046 4.05428 R10 2.04455 0.00152 0.00000 0.00289 0.00289 2.04744 R11 2.04460 0.00487 0.00000 0.00065 0.00016 2.04476 R12 3.84299 0.03403 0.00000 -0.05460 -0.05434 3.78865 R13 3.93135 0.01313 0.00000 0.05882 0.05902 3.99037 R14 3.75546 0.00848 0.00000 0.13294 0.13276 3.88822 R15 2.04236 0.00126 0.00000 -0.00177 -0.00162 2.04075 R16 2.04706 0.01276 0.00000 -0.00217 -0.00292 2.04414 R17 2.52620 0.01794 0.00000 0.01806 0.01778 2.54398 R18 2.04713 0.00171 0.00000 0.00113 0.00113 2.04826 R19 2.03073 -0.00215 0.00000 -0.00517 -0.00547 2.02527 A1 1.96677 0.00057 0.00000 -0.00875 -0.00876 1.95801 A2 2.17659 -0.00076 0.00000 0.01807 0.01701 2.19361 A3 2.13928 0.00040 0.00000 -0.01086 -0.01087 2.12840 A4 1.58568 0.02983 0.00000 0.00107 0.00227 1.58795 A5 2.15188 0.00012 0.00000 -0.01518 -0.01593 2.13595 A6 2.11305 -0.00078 0.00000 -0.00612 -0.00627 2.10677 A7 2.01639 0.00036 0.00000 0.01837 0.01811 2.03450 A8 2.17115 0.00542 0.00000 -0.00616 -0.00752 2.16363 A9 2.00315 -0.00389 0.00000 0.01250 0.01256 2.01571 A10 1.85053 0.00680 0.00000 -0.00843 -0.00874 1.84180 A11 2.10841 -0.00142 0.00000 -0.00784 -0.00771 2.10070 A12 1.31170 -0.00902 0.00000 -0.05576 -0.05556 1.25614 A13 1.53680 0.00617 0.00000 0.02025 0.01974 1.55655 A14 2.13872 -0.00331 0.00000 -0.00992 -0.00980 2.12892 A15 2.15997 0.00272 0.00000 0.00061 -0.00287 2.15710 A16 1.42720 0.01259 0.00000 0.07408 0.07488 1.50208 A17 1.95749 0.00990 0.00000 0.07223 0.07223 2.02972 A18 1.98143 0.00020 0.00000 0.00278 0.00259 1.98402 A19 1.89721 -0.00619 0.00000 -0.03997 -0.04019 1.85702 A20 1.57257 -0.00336 0.00000 -0.03725 -0.03678 1.53580 A21 1.48119 -0.00228 0.00000 0.03570 0.03607 1.51726 A22 1.40820 -0.00353 0.00000 0.03507 0.03456 1.44276 A23 1.98691 0.00758 0.00000 -0.00326 -0.00297 1.98394 A24 2.00284 -0.00049 0.00000 0.03223 0.03038 2.03322 A25 2.13532 0.00185 0.00000 -0.02113 -0.02206 2.11326 A26 2.14327 -0.00109 0.00000 -0.01602 -0.01680 2.12647 A27 1.52306 0.01065 0.00000 -0.05252 -0.05180 1.47126 A28 1.52185 0.00689 0.00000 -0.01514 -0.01511 1.50674 A29 2.13184 -0.00040 0.00000 -0.01389 -0.01474 2.11710 A30 2.17877 0.00329 0.00000 0.00505 0.00552 2.18430 A31 1.97038 -0.00253 0.00000 0.00546 0.00452 1.97490 A32 1.48374 0.00380 0.00000 -0.02601 -0.02608 1.45767 D1 -1.53283 -0.00066 0.00000 0.03408 0.03411 -1.49872 D2 1.64354 -0.00725 0.00000 0.08334 0.08380 1.72733 D3 -0.09848 0.00455 0.00000 -0.10603 -0.10604 -0.20452 D4 3.11183 0.00988 0.00000 -0.05300 -0.05356 3.05827 D5 3.08118 -0.00266 0.00000 -0.05221 -0.05192 3.02926 D6 0.00831 0.00267 0.00000 0.00081 0.00055 0.00886 D7 -0.87689 0.00349 0.00000 0.01807 0.01960 -0.85729 D8 0.00146 0.00954 0.00000 0.00284 0.00277 0.00423 D9 -3.10718 0.00595 0.00000 0.05481 0.05496 -3.05222 D10 -1.44262 0.01509 0.00000 0.07811 0.07755 -1.36507 D11 3.07782 0.00444 0.00000 -0.04830 -0.04848 3.02934 D12 -0.03081 0.00085 0.00000 0.00367 0.00370 -0.02711 D13 1.63374 0.00999 0.00000 0.02697 0.02629 1.66004 D14 -3.12526 -0.00535 0.00000 0.03320 0.03295 -3.09231 D15 0.10584 0.00038 0.00000 0.12828 0.12803 0.23387 D16 -1.25810 -0.00500 0.00000 0.03147 0.03150 -1.22660 D17 -1.28928 -0.00415 0.00000 0.03360 0.03336 -1.25592 D18 -0.01851 -0.00158 0.00000 -0.02137 -0.02129 -0.03980 D19 -3.07059 0.00415 0.00000 0.07371 0.07379 -2.99681 D20 1.84866 -0.00123 0.00000 -0.02311 -0.02275 1.82591 D21 1.81747 -0.00038 0.00000 -0.02097 -0.02088 1.79659 D22 -1.38901 -0.00375 0.00000 -0.01238 -0.01203 -1.40104 D23 1.84209 0.00198 0.00000 0.08269 0.08304 1.92513 D24 0.47815 -0.00339 0.00000 -0.01412 -0.01349 0.46467 D25 0.44697 -0.00255 0.00000 -0.01199 -0.01162 0.43535 D26 1.10427 0.00727 0.00000 0.03293 0.03301 1.13728 D27 -1.02741 0.00405 0.00000 0.04790 0.04776 -0.97965 D28 3.11562 0.00573 0.00000 0.05127 0.05114 -3.11642 D29 -1.02161 0.00181 0.00000 0.00013 0.00156 -1.02005 D30 1.10505 -0.00025 0.00000 -0.00302 -0.00241 1.10264 D31 1.10170 0.00195 0.00000 0.01095 0.01131 1.11302 D32 -3.05483 -0.00011 0.00000 0.00780 0.00735 -3.04748 D33 3.07609 0.00111 0.00000 0.02379 0.02298 3.09907 D34 -1.08044 -0.00094 0.00000 0.02063 0.01901 -1.06143 D35 -1.03307 -0.00362 0.00000 0.02451 0.02552 -1.00755 D36 -1.75758 0.00963 0.00000 -0.04942 -0.05096 -1.80853 D37 1.44596 0.00494 0.00000 0.03797 0.03758 1.48354 D38 0.58701 -0.00405 0.00000 -0.01919 -0.02020 0.56681 D39 1.82856 -0.01560 0.00000 0.05207 0.05300 1.88156 D40 -1.37529 -0.01078 0.00000 -0.03596 -0.03645 -1.41174 D41 -1.66422 -0.00890 0.00000 -0.03676 -0.03619 -1.70040 D42 1.55359 -0.01508 0.00000 0.02195 0.02223 1.57582 D43 3.05556 -0.00372 0.00000 -0.09446 -0.09385 2.96170 D44 -0.00982 -0.00991 0.00000 -0.03575 -0.03543 -0.04526 D45 -0.01911 -0.00882 0.00000 -0.00171 -0.00219 -0.02130 D46 -3.08449 -0.01501 0.00000 0.05700 0.05623 -3.02826 D47 -1.55366 0.00959 0.00000 -0.01718 -0.01684 -1.57050 D48 1.65797 0.00385 0.00000 0.03753 0.03818 1.69615 Item Value Threshold Converged? Maximum Force 0.052269 0.000450 NO RMS Force 0.010206 0.000300 NO Maximum Displacement 0.150428 0.001800 NO RMS Displacement 0.038823 0.001200 NO Predicted change in Energy=-1.205602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762661 -1.513146 -0.397045 2 1 0 -0.384167 -2.524897 -0.362261 3 1 0 -1.836336 -1.482727 -0.534333 4 6 0 -0.014326 -0.393152 -0.378903 5 6 0 1.395743 -0.409428 -0.061987 6 6 0 2.090015 -1.530688 0.237154 7 1 0 -0.476918 0.587875 -0.495429 8 1 0 1.874038 0.570940 0.005412 9 1 0 3.137123 -1.500548 0.513819 10 1 0 1.714386 -2.530926 0.066170 11 6 0 1.051755 -1.549994 1.952127 12 1 0 1.694176 -2.401745 2.119568 13 1 0 1.502359 -0.574243 2.074446 14 6 0 -0.274510 -1.703130 1.779319 15 1 0 -0.944083 -0.850791 1.776010 16 1 0 -0.788701 -2.643046 1.751760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080790 0.000000 3 H 1.082844 1.795695 0.000000 4 C 1.347115 2.163653 2.128626 0.000000 5 C 2.447277 2.780909 3.438228 1.445336 0.000000 6 C 2.922375 2.733007 4.001715 2.470175 1.352303 7 H 2.122644 3.116999 2.477281 1.090863 2.165489 8 H 3.384903 3.849530 4.275014 2.154784 1.092900 9 H 4.004765 3.770449 5.082738 3.457587 2.134128 10 H 2.717758 2.141848 3.750593 2.785070 2.149120 11 C 2.968514 2.892870 3.811571 2.812208 2.340059 12 H 3.627533 3.239467 4.511352 3.632599 2.969439 13 H 3.481396 3.647131 4.333353 2.889991 2.145431 14 C 2.238514 2.296452 2.800154 2.538043 2.802467 15 H 2.278990 2.772785 2.556001 2.391135 3.007959 16 H 2.427903 2.155618 2.769494 3.193963 3.612551 6 7 8 9 10 6 C 0.000000 7 H 3.407950 0.000000 8 H 2.125368 2.403773 0.000000 9 H 1.083461 4.294343 2.478896 0.000000 10 H 1.082040 3.852808 3.106567 1.812802 0.000000 11 C 2.004866 3.591359 2.994030 2.533759 2.226689 12 H 2.111613 4.526553 3.652241 2.339376 2.057557 13 H 2.153083 3.445622 2.393845 2.442550 2.811892 14 C 2.828248 3.234835 3.596444 3.644417 2.752424 15 H 3.469306 2.728999 3.619136 4.321059 3.579646 16 H 3.437787 3.947900 4.524336 4.271990 3.019806 11 12 13 14 15 11 C 0.000000 12 H 1.079916 0.000000 13 H 1.081710 1.838094 0.000000 14 C 1.346214 2.116496 2.125735 0.000000 15 H 2.122091 3.079594 2.480044 1.083891 0.000000 16 H 2.149927 2.521545 3.103712 1.071724 1.799141 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 -1.573662 -0.112815 0.547090 2 1 0 -1.130356 0.255027 1.461574 3 1 0 -2.615307 0.168536 0.455611 4 6 0 -0.970462 -0.915196 -0.351271 5 6 0 0.448538 -1.187565 -0.315917 6 6 0 1.293140 -0.676694 0.608411 7 1 0 -1.520164 -1.301542 -1.210659 8 1 0 0.834184 -1.782381 -1.147723 9 1 0 2.359456 -0.866309 0.578337 10 1 0 0.963266 -0.193321 1.518545 11 6 0 1.005572 1.085198 -0.304021 12 1 0 1.729631 1.382440 0.440025 13 1 0 1.387438 0.546616 -1.160879 14 6 0 -0.266873 1.521214 -0.248647 15 1 0 -0.952334 1.364201 -1.073456 16 1 0 -0.673339 2.141877 0.524758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5112016 4.0695878 2.6639127 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 146.2208726871 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 0.010067 -0.000339 0.038819 Ang= 4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.138302142653 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0066 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 -0.008543727 -0.003156940 -0.011739376 2 1 0.002339461 -0.000808159 -0.006105796 3 1 -0.000163390 0.000071857 -0.000448904 4 6 0.009704839 0.007918047 -0.014050956 5 6 -0.001120544 0.020788137 -0.035023981 6 6 0.013828436 -0.005535694 -0.026124930 7 1 0.000576246 0.000250090 -0.001290152 8 1 0.000655886 0.000115431 -0.000464502 9 1 0.001408147 -0.000317952 -0.001413241 10 1 0.002804632 -0.004045394 -0.009336750 11 6 -0.002603572 -0.009299548 0.034896764 12 1 0.002021792 -0.003505354 0.012584011 13 1 -0.001486815 0.002866276 0.023956969 14 6 -0.017106245 -0.000472107 0.021535046 15 1 -0.002693960 -0.000396000 0.009532582 16 1 0.000378815 -0.004472689 0.003493215 ------------------------------------------------------------------- Cartesian Forces: Max 0.035023981 RMS 0.011418891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040478282 RMS 0.007611734 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 --- -0.00080 0.00429 0.00519 0.00675 0.01195 Eigenvalues --- 0.01452 0.01524 0.01571 0.01687 0.01898 Eigenvalues --- 0.02287 0.02729 0.03018 0.03510 0.03695 Eigenvalues --- 0.03946 0.04435 0.04788 0.05890 0.06342 Eigenvalues --- 0.07684 0.08301 0.08706 0.09315 0.10595 Eigenvalues --- 0.11261 0.12835 0.20128 0.22188 0.23569 Eigenvalues --- 0.24645 0.25578 0.26027 0.26813 0.27324 Eigenvalues --- 0.27499 0.27724 0.28213 0.36438 0.63496 Eigenvalues --- 0.69779 0.78436 Eigenvectors required to have negative eigenvalues: R12 D15 D3 D43 D2 1 -0.37776 0.28478 -0.26501 -0.26184 0.21203 D23 D39 D36 D19 R9 1 0.20920 0.18827 -0.18787 0.17864 0.16642 RFO step: Lambda0=4.903260036D-03 Lambda=-3.16007310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.03743710 RMS(Int)= 0.00115318 Iteration 2 RMS(Cart)= 0.00108132 RMS(Int)= 0.00064336 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00064336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04240 0.00459 0.00000 -0.00083 -0.00080 2.04160 R2 2.04628 0.00022 0.00000 0.00066 0.00066 2.04694 R3 2.54568 0.01175 0.00000 0.01374 0.01397 2.55965 R4 4.07353 0.02416 0.00000 0.03137 0.03130 4.10483 R5 2.73129 0.00159 0.00000 -0.02180 -0.02154 2.70975 R6 2.06143 0.00012 0.00000 -0.00114 -0.00114 2.06029 R7 2.55548 0.01306 0.00000 0.01696 0.01730 2.57278 R8 2.06528 0.00036 0.00000 -0.00241 -0.00241 2.06288 R9 4.05428 0.04048 0.00000 0.20064 0.20070 4.25497 R10 2.04744 0.00099 0.00000 0.00237 0.00237 2.04981 R11 2.04476 0.00376 0.00000 0.00211 0.00194 2.04670 R12 3.78865 0.02677 0.00000 -0.04626 -0.04599 3.74265 R13 3.99037 0.01122 0.00000 0.05369 0.05378 4.04415 R14 3.88822 0.00773 0.00000 0.13243 0.13212 4.02034 R15 2.04075 0.00131 0.00000 -0.00025 -0.00008 2.04067 R16 2.04414 0.00947 0.00000 -0.00149 -0.00206 2.04208 R17 2.54398 0.01465 0.00000 0.02030 0.02003 2.56401 R18 2.04826 0.00132 0.00000 -0.00058 -0.00058 2.04768 R19 2.02527 -0.00072 0.00000 0.00246 0.00223 2.02750 A1 1.95801 0.00089 0.00000 -0.00281 -0.00286 1.95515 A2 2.19361 -0.00131 0.00000 0.00623 0.00496 2.19857 A3 2.12840 0.00074 0.00000 -0.00757 -0.00763 2.12077 A4 1.58795 0.02084 0.00000 -0.00285 -0.00222 1.58573 A5 2.13595 0.00078 0.00000 -0.01183 -0.01242 2.12353 A6 2.10677 -0.00074 0.00000 -0.00523 -0.00523 2.10154 A7 2.03450 -0.00037 0.00000 0.01301 0.01292 2.04742 A8 2.16363 0.00333 0.00000 -0.01596 -0.01705 2.14658 A9 2.01571 -0.00240 0.00000 0.01637 0.01646 2.03217 A10 1.84180 0.00445 0.00000 -0.01272 -0.01335 1.82845 A11 2.10070 -0.00073 0.00000 -0.00368 -0.00354 2.09716 A12 1.25614 -0.00579 0.00000 -0.05069 -0.05073 1.20541 A13 1.55655 0.00429 0.00000 0.02480 0.02456 1.58110 A14 2.12892 -0.00225 0.00000 -0.00989 -0.01022 2.11870 A15 2.15710 0.00187 0.00000 -0.00398 -0.00751 2.14958 A16 1.50208 0.00873 0.00000 0.07200 0.07268 1.57475 A17 2.02972 0.00683 0.00000 0.06884 0.06892 2.09865 A18 1.98402 -0.00021 0.00000 -0.00079 -0.00115 1.98288 A19 1.85702 -0.00391 0.00000 -0.03028 -0.03047 1.82655 A20 1.53580 -0.00221 0.00000 -0.03010 -0.02964 1.50616 A21 1.51726 -0.00177 0.00000 0.03680 0.03725 1.55452 A22 1.44276 -0.00224 0.00000 0.04464 0.04442 1.48718 A23 1.98394 0.00489 0.00000 -0.00705 -0.00683 1.97711 A24 2.03322 -0.00052 0.00000 0.01951 0.01730 2.05053 A25 2.11326 0.00209 0.00000 -0.01229 -0.01311 2.10015 A26 2.12647 -0.00101 0.00000 -0.01967 -0.02055 2.10593 A27 1.47126 0.00773 0.00000 -0.04677 -0.04605 1.42521 A28 1.50674 0.00427 0.00000 -0.02628 -0.02653 1.48021 A29 2.11710 0.00079 0.00000 -0.00460 -0.00533 2.11178 A30 2.18430 0.00115 0.00000 -0.01191 -0.01127 2.17302 A31 1.97490 -0.00144 0.00000 0.01155 0.01074 1.98564 A32 1.45767 0.00271 0.00000 -0.01080 -0.01107 1.44659 D1 -1.49872 -0.00052 0.00000 0.02992 0.02997 -1.46875 D2 1.72733 -0.00500 0.00000 0.08571 0.08605 1.81338 D3 -0.20452 0.00338 0.00000 -0.10423 -0.10413 -0.30865 D4 3.05827 0.00670 0.00000 -0.06416 -0.06447 2.99380 D5 3.02926 -0.00151 0.00000 -0.04364 -0.04341 2.98585 D6 0.00886 0.00182 0.00000 -0.00357 -0.00375 0.00511 D7 -0.85729 0.00270 0.00000 0.02451 0.02616 -0.83114 D8 0.00423 0.00668 0.00000 0.00037 0.00034 0.00457 D9 -3.05222 0.00398 0.00000 0.04461 0.04465 -3.00757 D10 -1.36507 0.01043 0.00000 0.07229 0.07170 -1.29337 D11 3.02934 0.00346 0.00000 -0.03925 -0.03926 2.99008 D12 -0.02711 0.00076 0.00000 0.00499 0.00505 -0.02206 D13 1.66004 0.00720 0.00000 0.03267 0.03210 1.69214 D14 -3.09231 -0.00386 0.00000 0.02181 0.02156 -3.07075 D15 0.23387 0.00025 0.00000 0.12397 0.12352 0.35739 D16 -1.22660 -0.00323 0.00000 0.03024 0.03005 -1.19655 D17 -1.25592 -0.00307 0.00000 0.02786 0.02748 -1.22845 D18 -0.03980 -0.00110 0.00000 -0.02360 -0.02345 -0.06325 D19 -2.99681 0.00302 0.00000 0.07856 0.07851 -2.91830 D20 1.82591 -0.00047 0.00000 -0.01516 -0.01496 1.81095 D21 1.79659 -0.00031 0.00000 -0.01754 -0.01753 1.77906 D22 -1.40104 -0.00290 0.00000 -0.02231 -0.02192 -1.42296 D23 1.92513 0.00121 0.00000 0.07985 0.08005 2.00518 D24 0.46467 -0.00228 0.00000 -0.01388 -0.01342 0.45124 D25 0.43535 -0.00212 0.00000 -0.01625 -0.01600 0.41935 D26 1.13728 0.00452 0.00000 0.02779 0.02799 1.16527 D27 -0.97965 0.00267 0.00000 0.04846 0.04814 -0.93152 D28 -3.11642 0.00385 0.00000 0.05087 0.05081 -3.06562 D29 -1.02005 0.00130 0.00000 -0.00046 0.00094 -1.01910 D30 1.10264 -0.00021 0.00000 -0.00346 -0.00288 1.09976 D31 1.11302 0.00119 0.00000 0.00795 0.00846 1.12148 D32 -3.04748 -0.00032 0.00000 0.00495 0.00464 -3.04285 D33 3.09907 0.00017 0.00000 0.01593 0.01541 3.11448 D34 -1.06143 -0.00134 0.00000 0.01293 0.01159 -1.04984 D35 -1.00755 -0.00297 0.00000 0.02044 0.02156 -0.98599 D36 -1.80853 0.00696 0.00000 -0.06540 -0.06620 -1.87473 D37 1.48354 0.00303 0.00000 0.02711 0.02735 1.51089 D38 0.56681 -0.00340 0.00000 -0.02287 -0.02340 0.54341 D39 1.88156 -0.01192 0.00000 0.05283 0.05356 1.93512 D40 -1.41174 -0.00767 0.00000 -0.03972 -0.03961 -1.45135 D41 -1.70040 -0.00619 0.00000 -0.04238 -0.04191 -1.74231 D42 1.57582 -0.01095 0.00000 0.00492 0.00517 1.58100 D43 2.96170 -0.00209 0.00000 -0.09396 -0.09352 2.86818 D44 -0.04526 -0.00685 0.00000 -0.04665 -0.04644 -0.09169 D45 -0.02130 -0.00629 0.00000 0.00012 -0.00029 -0.02159 D46 -3.02826 -0.01105 0.00000 0.04742 0.04680 -2.98146 D47 -1.57050 0.00716 0.00000 -0.00544 -0.00516 -1.57567 D48 1.69615 0.00260 0.00000 0.03944 0.03987 1.73602 Item Value Threshold Converged? Maximum Force 0.040478 0.000450 NO RMS Force 0.007612 0.000300 NO Maximum Displacement 0.143983 0.001800 NO RMS Displacement 0.037682 0.001200 NO Predicted change in Energy=-9.053932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750624 -1.497617 -0.380329 2 1 0 -0.377966 -2.511661 -0.374393 3 1 0 -1.828575 -1.461629 -0.480514 4 6 0 0.003077 -0.373343 -0.431633 5 6 0 1.401264 -0.389165 -0.113834 6 6 0 2.065482 -1.519763 0.252394 7 1 0 -0.467069 0.600326 -0.571622 8 1 0 1.897615 0.581402 -0.056535 9 1 0 3.108180 -1.491180 0.549994 10 1 0 1.704596 -2.516757 0.031490 11 6 0 1.058962 -1.568230 1.957403 12 1 0 1.690464 -2.421218 2.156769 13 1 0 1.477929 -0.586815 2.127798 14 6 0 -0.277331 -1.730004 1.786844 15 1 0 -0.952779 -0.884212 1.837490 16 1 0 -0.775336 -2.679780 1.754504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080367 0.000000 3 H 1.083194 1.793905 0.000000 4 C 1.354507 2.172757 2.131127 0.000000 5 C 2.435222 2.781823 3.422936 1.433936 0.000000 6 C 2.886396 2.710566 3.962854 2.456763 1.361455 7 H 2.125644 3.119504 2.472581 1.090259 2.163175 8 H 3.382356 3.853096 4.270623 2.154417 1.091627 9 H 3.969371 3.748211 5.043250 3.443082 2.137444 10 H 2.690046 2.121753 3.722733 2.775585 2.154014 11 C 2.957124 2.896912 3.780565 2.872306 2.407777 12 H 3.639892 3.270071 4.501078 3.706871 3.060803 13 H 3.476595 3.662013 4.301344 2.961663 2.251635 14 C 2.230392 2.300448 2.760307 2.615492 2.868468 15 H 2.309946 2.805606 2.544321 2.514671 3.097459 16 H 2.440416 2.172180 2.754725 3.271815 3.670857 6 7 8 9 10 6 C 0.000000 7 H 3.404055 0.000000 8 H 2.130378 2.420207 0.000000 9 H 1.084713 4.291250 2.475670 0.000000 10 H 1.083067 3.846567 3.105413 1.814029 0.000000 11 C 1.980528 3.664338 3.062712 2.487174 2.241805 12 H 2.140071 4.607471 3.735954 2.335939 2.127472 13 H 2.175489 3.532589 2.512405 2.442348 2.858420 14 C 2.808472 3.320963 3.670291 3.612274 2.761935 15 H 3.467903 2.871164 3.722916 4.303190 3.603953 16 H 3.416463 4.032987 4.589100 4.236190 3.024139 11 12 13 14 15 11 C 0.000000 12 H 1.079875 0.000000 13 H 1.080622 1.846902 0.000000 14 C 1.356813 2.118216 2.122279 0.000000 15 H 2.128230 3.074258 2.465981 1.083586 0.000000 16 H 2.154382 2.511740 3.097911 1.072907 1.806222 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 -1.555973 0.094544 0.528378 2 1 0 -1.087218 0.399439 1.452771 3 1 0 -2.541905 0.527483 0.410858 4 6 0 -1.087619 -0.843056 -0.329666 5 6 0 0.277211 -1.281402 -0.294126 6 6 0 1.188034 -0.798353 0.595045 7 1 0 -1.699494 -1.179809 -1.166847 8 1 0 0.596896 -1.941315 -1.102807 9 1 0 2.229294 -1.099950 0.557411 10 1 0 0.910592 -0.311754 1.522020 11 6 0 1.144231 0.964823 -0.305944 12 1 0 1.907200 1.209475 0.418041 13 1 0 1.449831 0.420344 -1.187927 14 6 0 -0.071093 1.565501 -0.250123 15 1 0 -0.750799 1.529092 -1.093232 16 1 0 -0.383143 2.234661 0.528323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4306315 4.0946674 2.6207199 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 145.8016911899 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998084 0.006331 -0.000532 0.061552 Ang= 7.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.129002066314 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0061 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 -0.007993227 -0.002353862 -0.006327414 2 1 0.002752338 -0.000224023 -0.005196841 3 1 -0.000026756 0.000060868 -0.000493395 4 6 0.007697672 0.004432579 -0.007781758 5 6 -0.001125691 0.016189569 -0.026535713 6 6 0.009719184 -0.003553994 -0.019209233 7 1 0.000693743 0.000334392 -0.001419474 8 1 0.000460264 0.000142209 -0.000660607 9 1 0.001068832 -0.000405693 -0.001359969 10 1 0.002225474 -0.003116892 -0.007233380 11 6 -0.002394019 -0.008159375 0.024389126 12 1 0.002583219 -0.002630730 0.010771927 13 1 0.000004426 0.002256426 0.019252094 14 6 -0.014148783 0.001360058 0.012542546 15 1 -0.001898410 -0.000804821 0.006220683 16 1 0.000381734 -0.003526710 0.003041406 ------------------------------------------------------------------- Cartesian Forces: Max 0.026535713 RMS 0.008413116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029166359 RMS 0.005303402 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00470 0.00429 0.00520 0.00674 0.01248 Eigenvalues --- 0.01449 0.01520 0.01566 0.01694 0.01904 Eigenvalues --- 0.02273 0.02725 0.02986 0.03476 0.03675 Eigenvalues --- 0.03931 0.04449 0.04776 0.05801 0.06302 Eigenvalues --- 0.07601 0.08251 0.08648 0.09265 0.10500 Eigenvalues --- 0.11215 0.12738 0.20104 0.22107 0.23523 Eigenvalues --- 0.24596 0.25525 0.26016 0.26797 0.27315 Eigenvalues --- 0.27491 0.27711 0.28197 0.36380 0.63061 Eigenvalues --- 0.69662 0.78192 Eigenvectors required to have negative eigenvalues: R12 D43 D3 D15 D2 1 -0.37642 -0.27505 -0.26618 0.26408 0.22222 D36 D23 R9 D39 D19 1 -0.20510 0.18997 0.18358 0.18227 0.17845 RFO step: Lambda0=1.629229092D-03 Lambda=-1.88419449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.03255084 RMS(Int)= 0.00186718 Iteration 2 RMS(Cart)= 0.00185186 RMS(Int)= 0.00041025 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00041025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04160 0.00305 0.00000 -0.00083 -0.00091 2.04069 R2 2.04694 0.00007 0.00000 -0.00127 -0.00127 2.04567 R3 2.55965 0.00887 0.00000 0.01368 0.01369 2.57333 R4 4.10483 0.01617 0.00000 0.04443 0.04437 4.14919 R5 2.70975 0.00050 0.00000 -0.01959 -0.01949 2.69026 R6 2.06029 0.00018 0.00000 0.00048 0.00048 2.06077 R7 2.57278 0.01006 0.00000 0.01597 0.01606 2.58884 R8 2.06288 0.00030 0.00000 -0.00235 -0.00235 2.06053 R9 4.25497 0.02917 0.00000 0.22044 0.22068 4.47566 R10 2.04981 0.00064 0.00000 0.00115 0.00115 2.05096 R11 2.04670 0.00267 0.00000 0.00354 0.00363 2.05033 R12 3.74265 0.01918 0.00000 0.00872 0.00878 3.75144 R13 4.04415 0.00876 0.00000 0.07682 0.07699 4.12114 R14 4.02034 0.00640 0.00000 0.12712 0.12684 4.14718 R15 2.04067 0.00137 0.00000 0.00123 0.00128 2.04195 R16 2.04208 0.00703 0.00000 0.00012 -0.00041 2.04167 R17 2.56401 0.01231 0.00000 0.02004 0.01995 2.58396 R18 2.04768 0.00085 0.00000 -0.00151 -0.00151 2.04617 R19 2.02750 -0.00031 0.00000 0.00488 0.00488 2.03238 A1 1.95515 0.00102 0.00000 0.00510 0.00494 1.96009 A2 2.19857 -0.00157 0.00000 -0.00885 -0.00992 2.18865 A3 2.12077 0.00084 0.00000 -0.00310 -0.00325 2.11752 A4 1.58573 0.01299 0.00000 -0.01074 -0.01090 1.57483 A5 2.12353 0.00108 0.00000 -0.00422 -0.00469 2.11883 A6 2.10154 -0.00059 0.00000 -0.00426 -0.00409 2.09745 A7 2.04742 -0.00071 0.00000 0.00607 0.00623 2.05366 A8 2.14658 0.00192 0.00000 -0.01703 -0.01775 2.12883 A9 2.03217 -0.00145 0.00000 0.01511 0.01522 2.04738 A10 1.82845 0.00266 0.00000 -0.01788 -0.01819 1.81026 A11 2.09716 -0.00025 0.00000 -0.00133 -0.00108 2.09607 A12 1.20541 -0.00353 0.00000 -0.04026 -0.04048 1.16493 A13 1.58110 0.00285 0.00000 0.03115 0.03096 1.61206 A14 2.11870 -0.00143 0.00000 -0.00939 -0.01005 2.10864 A15 2.14958 0.00129 0.00000 -0.00494 -0.00686 2.14272 A16 1.57475 0.00538 0.00000 0.05954 0.05989 1.63464 A17 2.09865 0.00419 0.00000 0.05120 0.05133 2.14998 A18 1.98288 -0.00047 0.00000 -0.00491 -0.00532 1.97755 A19 1.82655 -0.00201 0.00000 -0.01481 -0.01476 1.81179 A20 1.50616 -0.00122 0.00000 -0.01368 -0.01327 1.49289 A21 1.55452 -0.00126 0.00000 0.02295 0.02305 1.57757 A22 1.48718 -0.00116 0.00000 0.04060 0.04069 1.52787 A23 1.97711 0.00281 0.00000 -0.01518 -0.01513 1.96198 A24 2.05053 -0.00060 0.00000 -0.00117 -0.00263 2.04789 A25 2.10015 0.00198 0.00000 0.00092 0.00063 2.10078 A26 2.10593 -0.00074 0.00000 -0.01495 -0.01541 2.09051 A27 1.42521 0.00504 0.00000 -0.03204 -0.03173 1.39348 A28 1.48021 0.00224 0.00000 -0.02890 -0.02928 1.45093 A29 2.11178 0.00132 0.00000 -0.00008 -0.00070 2.11108 A30 2.17302 -0.00010 0.00000 -0.01732 -0.01701 2.15602 A31 1.98564 -0.00079 0.00000 0.01045 0.00977 1.99541 A32 1.44659 0.00161 0.00000 -0.00596 -0.00616 1.44043 D1 -1.46875 -0.00034 0.00000 0.01919 0.01915 -1.44960 D2 1.81338 -0.00281 0.00000 0.07428 0.07425 1.88763 D3 -0.30865 0.00212 0.00000 -0.08197 -0.08176 -0.39041 D4 2.99380 0.00386 0.00000 -0.06450 -0.06440 2.92939 D5 2.98585 -0.00055 0.00000 -0.02256 -0.02254 2.96331 D6 0.00511 0.00119 0.00000 -0.00509 -0.00518 -0.00008 D7 -0.83114 0.00193 0.00000 0.01855 0.01970 -0.81144 D8 0.00457 0.00416 0.00000 -0.00694 -0.00679 -0.00221 D9 -3.00757 0.00232 0.00000 0.02170 0.02184 -2.98573 D10 -1.29337 0.00660 0.00000 0.05349 0.05316 -1.24021 D11 2.99008 0.00247 0.00000 -0.02477 -0.02461 2.96547 D12 -0.02206 0.00064 0.00000 0.00387 0.00401 -0.01805 D13 1.69214 0.00492 0.00000 0.03566 0.03534 1.72748 D14 -3.07075 -0.00252 0.00000 0.00905 0.00895 -3.06181 D15 0.35739 0.00026 0.00000 0.09413 0.09380 0.45118 D16 -1.19655 -0.00174 0.00000 0.02777 0.02769 -1.16886 D17 -1.22845 -0.00202 0.00000 0.02330 0.02314 -1.20531 D18 -0.06325 -0.00070 0.00000 -0.01952 -0.01935 -0.08260 D19 -2.91830 0.00208 0.00000 0.06557 0.06550 -2.85279 D20 1.81095 0.00008 0.00000 -0.00079 -0.00060 1.81035 D21 1.77906 -0.00020 0.00000 -0.00526 -0.00516 1.77390 D22 -1.42296 -0.00206 0.00000 -0.03243 -0.03196 -1.45493 D23 2.00518 0.00072 0.00000 0.05266 0.05289 2.05806 D24 0.45124 -0.00128 0.00000 -0.01370 -0.01322 0.43802 D25 0.41935 -0.00156 0.00000 -0.01817 -0.01778 0.40157 D26 1.16527 0.00259 0.00000 0.01532 0.01564 1.18091 D27 -0.93152 0.00159 0.00000 0.03176 0.03143 -0.90009 D28 -3.06562 0.00233 0.00000 0.03787 0.03788 -3.02774 D29 -1.01910 0.00077 0.00000 -0.00760 -0.00656 -1.02566 D30 1.09976 -0.00011 0.00000 -0.00817 -0.00778 1.09198 D31 1.12148 0.00061 0.00000 -0.00135 -0.00076 1.12072 D32 -3.04285 -0.00027 0.00000 -0.00192 -0.00198 -3.04483 D33 3.11448 -0.00043 0.00000 -0.00151 -0.00152 3.11296 D34 -1.04984 -0.00131 0.00000 -0.00209 -0.00274 -1.05258 D35 -0.98599 -0.00225 0.00000 0.01198 0.01254 -0.97345 D36 -1.87473 0.00439 0.00000 -0.05814 -0.05806 -1.93279 D37 1.51089 0.00163 0.00000 0.01252 0.01285 1.52374 D38 0.54341 -0.00220 0.00000 -0.02328 -0.02311 0.52031 D39 1.93512 -0.00783 0.00000 0.04089 0.04093 1.97605 D40 -1.45135 -0.00467 0.00000 -0.02768 -0.02721 -1.47856 D41 -1.74231 -0.00415 0.00000 -0.04115 -0.04094 -1.78325 D42 1.58100 -0.00713 0.00000 0.00685 0.00690 1.58790 D43 2.86818 -0.00128 0.00000 -0.07819 -0.07811 2.79008 D44 -0.09169 -0.00426 0.00000 -0.03019 -0.03026 -0.12195 D45 -0.02159 -0.00415 0.00000 -0.00731 -0.00733 -0.02892 D46 -2.98146 -0.00713 0.00000 0.04069 0.04051 -2.94095 D47 -1.57567 0.00473 0.00000 -0.00568 -0.00560 -1.58126 D48 1.73602 0.00175 0.00000 0.03998 0.04014 1.77616 Item Value Threshold Converged? Maximum Force 0.029166 0.000450 NO RMS Force 0.005303 0.000300 NO Maximum Displacement 0.126646 0.001800 NO RMS Displacement 0.034044 0.001200 NO Predicted change in Energy=-7.541340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741867 -1.485031 -0.367260 2 1 0 -0.367079 -2.497475 -0.392732 3 1 0 -1.820998 -1.444388 -0.442615 4 6 0 0.017955 -0.359756 -0.471130 5 6 0 1.407479 -0.371841 -0.161649 6 6 0 2.047666 -1.508519 0.256556 7 1 0 -0.456202 0.608746 -0.633597 8 1 0 1.919613 0.589991 -0.122498 9 1 0 3.089940 -1.480728 0.557914 10 1 0 1.700280 -2.504872 0.003965 11 6 0 1.059083 -1.585198 1.976364 12 1 0 1.687957 -2.435635 2.197433 13 1 0 1.456137 -0.604431 2.194816 14 6 0 -0.286633 -1.748589 1.797326 15 1 0 -0.967374 -0.912520 1.897359 16 1 0 -0.768065 -2.709401 1.755574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079888 0.000000 3 H 1.082522 1.795929 0.000000 4 C 1.361750 2.173532 2.135178 0.000000 5 C 2.429230 2.778629 3.413556 1.423623 0.000000 6 C 2.858530 2.688979 3.931859 2.443136 1.369953 7 H 2.129892 3.116820 2.472751 1.090512 2.158146 8 H 3.383652 3.851550 4.270052 2.154035 1.090383 9 H 3.941917 3.726726 5.011955 3.428207 2.139644 10 H 2.672445 2.105088 3.704518 2.767210 2.159393 11 C 2.957369 2.911838 3.763795 2.928461 2.482885 12 H 3.658598 3.306955 4.501687 3.770863 3.146932 13 H 3.488684 3.688243 4.289660 3.038997 2.368416 14 C 2.227585 2.315957 2.732059 2.677223 2.933093 15 H 2.346726 2.849027 2.546966 2.624150 3.189323 16 H 2.450753 2.195659 2.746081 3.331196 3.724637 6 7 8 9 10 6 C 0.000000 7 H 3.397726 0.000000 8 H 2.136311 2.430241 0.000000 9 H 1.085322 4.284942 2.473965 0.000000 10 H 1.084988 3.840770 3.105201 1.812977 0.000000 11 C 1.985174 3.731136 3.142799 2.479374 2.268765 12 H 2.180811 4.677650 3.819707 2.359116 2.194595 13 H 2.219039 3.623364 2.647905 2.473187 2.910517 14 C 2.807233 3.390452 3.744623 3.606818 2.781354 15 H 3.483951 2.996879 3.830413 4.310310 3.638256 16 H 3.408447 4.100670 4.651533 4.222349 3.033594 11 12 13 14 15 11 C 0.000000 12 H 1.080554 0.000000 13 H 1.080406 1.845821 0.000000 14 C 1.367371 2.128644 2.122344 0.000000 15 H 2.136648 3.075826 2.461058 1.082786 0.000000 16 H 2.156629 2.510424 3.093688 1.075490 1.813452 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 -1.482779 0.433093 0.512332 2 1 0 -0.976683 0.608604 1.450000 3 1 0 -2.336980 1.084421 0.378295 4 6 0 -1.259688 -0.622072 -0.319063 5 6 0 -0.035869 -1.348510 -0.283595 6 6 0 0.975492 -1.024060 0.581652 7 1 0 -1.946771 -0.827412 -1.140628 8 1 0 0.133899 -2.081328 -1.072957 9 1 0 1.928092 -1.542694 0.542979 10 1 0 0.801458 -0.515718 1.524254 11 6 0 1.346110 0.714130 -0.302799 12 1 0 2.155713 0.801503 0.407486 13 1 0 1.539120 0.158802 -1.209240 14 6 0 0.279240 1.567329 -0.243269 15 1 0 -0.363147 1.716587 -1.102039 16 1 0 0.130262 2.277775 0.550300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3881691 4.0530332 2.5711126 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 145.2639125901 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993982 0.001113 -0.000172 0.109538 Ang= 12.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.121176262766 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0057 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 -0.005829731 -0.000923716 -0.002554662 2 1 0.002482951 -0.000262898 -0.003868898 3 1 -0.000032667 0.000037562 -0.000334295 4 6 0.003327655 0.002407356 -0.004060217 5 6 0.000428282 0.009591732 -0.017083399 6 6 0.006719407 -0.001337760 -0.013269666 7 1 0.000502969 0.000173883 -0.001279899 8 1 0.000375690 0.000136135 -0.000740610 9 1 0.000495705 -0.000400174 -0.000668816 10 1 0.001357356 -0.001589559 -0.004671461 11 6 -0.003910030 -0.006213795 0.014206798 12 1 0.001902127 -0.001792029 0.008073745 13 1 0.001009150 0.001609035 0.014001319 14 6 -0.008007770 0.001503465 0.006434151 15 1 -0.001155907 -0.000931768 0.003436916 16 1 0.000334814 -0.002007470 0.002378993 ------------------------------------------------------------------- Cartesian Forces: Max 0.017083399 RMS 0.005384691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018683320 RMS 0.003231043 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00252 0.00432 0.00519 0.00673 0.01291 Eigenvalues --- 0.01447 0.01518 0.01558 0.01701 0.01914 Eigenvalues --- 0.02261 0.02718 0.02918 0.03346 0.03652 Eigenvalues --- 0.03912 0.04326 0.04676 0.05710 0.06213 Eigenvalues --- 0.07517 0.08190 0.08571 0.09200 0.10370 Eigenvalues --- 0.11190 0.12654 0.19961 0.21829 0.23446 Eigenvalues --- 0.24547 0.25373 0.25975 0.26778 0.27303 Eigenvalues --- 0.27480 0.27698 0.28182 0.36362 0.62557 Eigenvalues --- 0.69560 0.78013 Eigenvectors required to have negative eigenvalues: R12 D43 D3 D15 D2 1 0.36182 0.26952 0.26646 -0.24279 -0.22638 D36 R9 D46 D23 D19 1 0.21558 -0.20958 -0.17614 -0.17579 -0.17086 RFO step: Lambda0=5.588035137D-04 Lambda=-1.00833476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.03175948 RMS(Int)= 0.00233396 Iteration 2 RMS(Cart)= 0.00231005 RMS(Int)= 0.00038561 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00038560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04069 0.00218 0.00000 0.00179 0.00167 2.04236 R2 2.04567 0.00006 0.00000 -0.00200 -0.00200 2.04367 R3 2.57333 0.00530 0.00000 0.01302 0.01296 2.58630 R4 4.14919 0.00949 0.00000 0.03694 0.03692 4.18611 R5 2.69026 0.00154 0.00000 -0.01223 -0.01216 2.67810 R6 2.06077 0.00013 0.00000 -0.00021 -0.00021 2.06056 R7 2.58884 0.00607 0.00000 0.01413 0.01417 2.60300 R8 2.06053 0.00027 0.00000 -0.00206 -0.00206 2.05847 R9 4.47566 0.01868 0.00000 0.22612 0.22632 4.70198 R10 2.05096 0.00028 0.00000 -0.00018 -0.00018 2.05078 R11 2.05033 0.00129 0.00000 0.00311 0.00321 2.05354 R12 3.75144 0.01221 0.00000 0.01402 0.01383 3.76527 R13 4.12114 0.00612 0.00000 0.07945 0.07960 4.20074 R14 4.14718 0.00444 0.00000 0.11868 0.11860 4.26578 R15 2.04195 0.00093 0.00000 0.00244 0.00245 2.04440 R16 2.04167 0.00483 0.00000 0.00323 0.00297 2.04464 R17 2.58396 0.00687 0.00000 0.01699 0.01694 2.60089 R18 2.04617 0.00032 0.00000 -0.00171 -0.00171 2.04446 R19 2.03238 -0.00033 0.00000 0.00335 0.00342 2.03580 A1 1.96009 0.00090 0.00000 0.00876 0.00854 1.96863 A2 2.18865 -0.00149 0.00000 -0.01906 -0.02018 2.16847 A3 2.11752 0.00077 0.00000 0.00024 0.00002 2.11754 A4 1.57483 0.00710 0.00000 -0.01453 -0.01502 1.55980 A5 2.11883 0.00052 0.00000 -0.00595 -0.00650 2.11234 A6 2.09745 -0.00025 0.00000 -0.00024 -0.00001 2.09744 A7 2.05366 -0.00038 0.00000 0.00475 0.00503 2.05868 A8 2.12883 0.00108 0.00000 -0.01605 -0.01666 2.11216 A9 2.04738 -0.00083 0.00000 0.01228 0.01241 2.05979 A10 1.81026 0.00138 0.00000 -0.01783 -0.01809 1.79217 A11 2.09607 -0.00010 0.00000 0.00095 0.00126 2.09733 A12 1.16493 -0.00187 0.00000 -0.03736 -0.03761 1.12732 A13 1.61206 0.00166 0.00000 0.03477 0.03471 1.64677 A14 2.10864 -0.00069 0.00000 -0.00368 -0.00407 2.10457 A15 2.14272 0.00068 0.00000 -0.01024 -0.01155 2.13117 A16 1.63464 0.00298 0.00000 0.05445 0.05473 1.68937 A17 2.14998 0.00225 0.00000 0.04554 0.04563 2.19561 A18 1.97755 -0.00040 0.00000 -0.00616 -0.00637 1.97119 A19 1.81179 -0.00097 0.00000 -0.01673 -0.01691 1.79489 A20 1.49289 -0.00067 0.00000 -0.01718 -0.01689 1.47599 A21 1.57757 -0.00095 0.00000 0.01574 0.01595 1.59351 A22 1.52787 -0.00055 0.00000 0.04409 0.04442 1.57230 A23 1.96198 0.00146 0.00000 -0.01821 -0.01830 1.94368 A24 2.04789 -0.00064 0.00000 -0.01296 -0.01449 2.03340 A25 2.10078 0.00137 0.00000 0.00208 0.00178 2.10256 A26 2.09051 -0.00026 0.00000 -0.00908 -0.00950 2.08101 A27 1.39348 0.00279 0.00000 -0.03267 -0.03239 1.36109 A28 1.45093 0.00083 0.00000 -0.03737 -0.03772 1.41321 A29 2.11108 0.00127 0.00000 0.00067 -0.00013 2.11094 A30 2.15602 -0.00054 0.00000 -0.01592 -0.01570 2.14032 A31 1.99541 -0.00044 0.00000 0.00466 0.00383 1.99924 A32 1.44043 0.00099 0.00000 -0.01124 -0.01142 1.42902 D1 -1.44960 -0.00025 0.00000 0.01870 0.01870 -1.43091 D2 1.88763 -0.00139 0.00000 0.07574 0.07558 1.96321 D3 -0.39041 0.00106 0.00000 -0.07853 -0.07818 -0.46859 D4 2.92939 0.00185 0.00000 -0.06941 -0.06910 2.86029 D5 2.96331 -0.00016 0.00000 -0.01728 -0.01729 2.94602 D6 -0.00008 0.00063 0.00000 -0.00816 -0.00820 -0.00828 D7 -0.81144 0.00085 0.00000 0.01249 0.01371 -0.79773 D8 -0.00221 0.00234 0.00000 -0.00515 -0.00494 -0.00715 D9 -2.98573 0.00125 0.00000 0.01495 0.01508 -2.97066 D10 -1.24021 0.00370 0.00000 0.04987 0.04976 -1.19045 D11 2.96547 0.00157 0.00000 -0.01450 -0.01429 2.95119 D12 -0.01805 0.00049 0.00000 0.00560 0.00573 -0.01232 D13 1.72748 0.00294 0.00000 0.04052 0.04041 1.76789 D14 -3.06181 -0.00127 0.00000 0.01325 0.01312 -3.04868 D15 0.45118 0.00018 0.00000 0.08075 0.08035 0.53153 D16 -1.16886 -0.00068 0.00000 0.02769 0.02765 -1.14120 D17 -1.20531 -0.00100 0.00000 0.02232 0.02234 -1.18297 D18 -0.08260 -0.00021 0.00000 -0.00646 -0.00639 -0.08898 D19 -2.85279 0.00124 0.00000 0.06105 0.06084 -2.79195 D20 1.81035 0.00038 0.00000 0.00799 0.00815 1.81850 D21 1.77390 0.00006 0.00000 0.00262 0.00283 1.77673 D22 -1.45493 -0.00113 0.00000 -0.02520 -0.02496 -1.47988 D23 2.05806 0.00032 0.00000 0.04230 0.04227 2.10034 D24 0.43802 -0.00054 0.00000 -0.01076 -0.01042 0.42760 D25 0.40157 -0.00086 0.00000 -0.01613 -0.01574 0.38583 D26 1.18091 0.00130 0.00000 0.01235 0.01268 1.19358 D27 -0.90009 0.00069 0.00000 0.02495 0.02467 -0.87542 D28 -3.02774 0.00119 0.00000 0.03243 0.03255 -2.99519 D29 -1.02566 0.00019 0.00000 -0.01323 -0.01235 -1.03801 D30 1.09198 -0.00005 0.00000 -0.00674 -0.00650 1.08549 D31 1.12072 0.00023 0.00000 -0.00285 -0.00236 1.11836 D32 -3.04483 -0.00001 0.00000 0.00364 0.00350 -3.04133 D33 3.11296 -0.00056 0.00000 -0.00691 -0.00677 3.10619 D34 -1.05258 -0.00080 0.00000 -0.00042 -0.00091 -1.05350 D35 -0.97345 -0.00160 0.00000 0.00675 0.00744 -0.96601 D36 -1.93279 0.00244 0.00000 -0.06406 -0.06355 -1.99634 D37 1.52374 0.00086 0.00000 0.00699 0.00722 1.53097 D38 0.52031 -0.00128 0.00000 -0.02064 -0.02027 0.50004 D39 1.97605 -0.00448 0.00000 0.04428 0.04393 2.01998 D40 -1.47856 -0.00260 0.00000 -0.02423 -0.02379 -1.50234 D41 -1.78325 -0.00247 0.00000 -0.04446 -0.04436 -1.82762 D42 1.58790 -0.00399 0.00000 0.01290 0.01285 1.60075 D43 2.79008 -0.00077 0.00000 -0.07879 -0.07880 2.71128 D44 -0.12195 -0.00229 0.00000 -0.02143 -0.02158 -0.14354 D45 -0.02892 -0.00233 0.00000 -0.00539 -0.00530 -0.03422 D46 -2.94095 -0.00385 0.00000 0.05198 0.05191 -2.88904 D47 -1.58126 0.00247 0.00000 -0.01092 -0.01088 -1.59215 D48 1.77616 0.00083 0.00000 0.04327 0.04325 1.81941 Item Value Threshold Converged? Maximum Force 0.018683 0.000450 NO RMS Force 0.003231 0.000300 NO Maximum Displacement 0.135775 0.001800 NO RMS Displacement 0.033617 0.001200 NO Predicted change in Energy=-4.484063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734793 -1.471062 -0.349348 2 1 0 -0.351227 -2.479731 -0.408731 3 1 0 -1.814206 -1.429534 -0.401403 4 6 0 0.028943 -0.346220 -0.505972 5 6 0 1.414182 -0.356313 -0.206921 6 6 0 2.031626 -1.496357 0.258302 7 1 0 -0.446125 0.616846 -0.695156 8 1 0 1.941317 0.596817 -0.191672 9 1 0 3.071958 -1.474310 0.566417 10 1 0 1.693146 -2.490906 -0.019540 11 6 0 1.058004 -1.600326 1.993606 12 1 0 1.685146 -2.447476 2.237383 13 1 0 1.437146 -0.624433 2.266665 14 6 0 -0.294603 -1.766010 1.800484 15 1 0 -0.982528 -0.944229 1.948492 16 1 0 -0.760093 -2.736401 1.753221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080770 0.000000 3 H 1.081465 1.800909 0.000000 4 C 1.368610 2.169298 2.140491 0.000000 5 C 2.425087 2.768809 3.407656 1.417187 0.000000 6 C 2.832481 2.662695 3.902576 2.432625 1.377450 7 H 2.135947 3.111243 2.479033 1.090402 2.155494 8 H 3.385639 3.842918 4.272475 2.155291 1.089293 9 H 3.915353 3.698646 4.981293 3.417974 2.143873 10 H 2.654005 2.081119 3.684270 2.757873 2.160884 11 C 2.953009 2.920704 3.743639 2.979873 2.552793 12 H 3.674325 3.339128 4.499429 3.832008 3.228159 13 H 3.503944 3.714587 4.282297 3.122172 2.488181 14 C 2.214168 2.322334 2.696427 2.727678 2.989460 15 H 2.370442 2.883194 2.539531 2.721229 3.276534 16 H 2.454082 2.215195 2.731568 3.382233 3.772857 6 7 8 9 10 6 C 0.000000 7 H 3.393222 0.000000 8 H 2.142897 2.440037 0.000000 9 H 1.085225 4.282687 2.478430 0.000000 10 H 1.086689 3.832892 3.102459 1.810507 0.000000 11 C 1.992493 3.795748 3.222285 2.471590 2.291133 12 H 2.222934 4.746807 3.903031 2.379585 2.257354 13 H 2.268740 3.722885 2.790889 2.507139 2.962430 14 C 2.803993 3.453865 3.814574 3.597463 2.790897 15 H 3.499530 3.116659 3.937511 4.316246 3.663958 16 H 3.400910 4.163820 4.710687 4.205472 3.036664 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081978 1.840067 0.000000 14 C 1.376333 2.138851 2.125906 0.000000 15 H 2.143892 3.075662 2.461367 1.081884 0.000000 16 H 2.157297 2.509399 3.090614 1.077299 1.816450 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 -1.228010 0.911468 0.494784 2 1 0 -0.714704 0.883135 1.445456 3 1 0 -1.790772 1.823475 0.349504 4 6 0 -1.420447 -0.179141 -0.309352 5 6 0 -0.529065 -1.280277 -0.272533 6 6 0 0.562411 -1.282165 0.567732 7 1 0 -2.157906 -0.145108 -1.111831 8 1 0 -0.630149 -2.046325 -1.040331 9 1 0 1.287369 -2.088810 0.529362 10 1 0 0.557760 -0.761878 1.521762 11 6 0 1.531740 0.226040 -0.301607 12 1 0 2.340222 0.040820 0.392978 13 1 0 1.558663 -0.325455 -1.232093 14 6 0 0.806659 1.393888 -0.233180 15 1 0 0.292218 1.781123 -1.102589 16 1 0 0.917565 2.100146 0.572719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046885 3.9764665 2.5272130 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 144.8081171435 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984879 0.000684 -0.000762 0.173242 Ang= 19.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.116471437906 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0055 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 -0.003607715 -0.001298570 0.001186613 2 1 0.001604165 -0.000351513 -0.002814098 3 1 -0.000076601 0.000049733 -0.000255236 4 6 0.002875521 0.001991991 -0.000906419 5 6 -0.001353063 0.005338325 -0.010021679 6 6 0.004220868 -0.000976374 -0.006222013 7 1 0.000260007 -0.000031836 -0.000997808 8 1 0.000291954 0.000025417 -0.000786250 9 1 0.000268411 -0.000042958 -0.000397409 10 1 0.000703347 -0.000662024 -0.002666374 11 6 -0.002279836 -0.003639018 0.005427138 12 1 0.001025100 -0.001144548 0.005315339 13 1 0.001266344 0.000714181 0.009045354 14 6 -0.004729175 0.001737100 0.000929554 15 1 -0.000666953 -0.000579635 0.001530657 16 1 0.000197627 -0.001130273 0.001632630 ------------------------------------------------------------------- Cartesian Forces: Max 0.010021679 RMS 0.003006720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009591959 RMS 0.001583529 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00464 0.00420 0.00515 0.00672 0.01331 Eigenvalues --- 0.01442 0.01515 0.01544 0.01696 0.01924 Eigenvalues --- 0.02244 0.02705 0.02827 0.03256 0.03624 Eigenvalues --- 0.03886 0.04229 0.04637 0.05605 0.06140 Eigenvalues --- 0.07426 0.08122 0.08469 0.09113 0.10246 Eigenvalues --- 0.11168 0.12567 0.19876 0.21762 0.23383 Eigenvalues --- 0.24504 0.25349 0.25967 0.26764 0.27292 Eigenvalues --- 0.27473 0.27684 0.28167 0.36295 0.62009 Eigenvalues --- 0.69448 0.77811 Eigenvectors required to have negative eigenvalues: R12 D3 D43 R9 D2 1 -0.33567 -0.27962 -0.26959 0.25625 0.24588 D15 D36 D4 D46 D19 1 0.23681 -0.20871 -0.18553 0.18146 0.16811 RFO step: Lambda0=2.233559032D-04 Lambda=-3.69552891D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.03079807 RMS(Int)= 0.00061992 Iteration 2 RMS(Cart)= 0.00061579 RMS(Int)= 0.00036328 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00036328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04236 0.00118 0.00000 -0.00175 -0.00156 2.04080 R2 2.04367 0.00009 0.00000 -0.00245 -0.00245 2.04123 R3 2.58630 0.00372 0.00000 -0.00470 -0.00460 2.58170 R4 4.18611 0.00375 0.00000 0.08475 0.08464 4.27076 R5 2.67810 -0.00014 0.00000 0.01028 0.01024 2.68834 R6 2.06056 0.00003 0.00000 0.00297 0.00297 2.06353 R7 2.60300 0.00382 0.00000 -0.01197 -0.01174 2.59126 R8 2.05847 0.00015 0.00000 0.00081 0.00081 2.05928 R9 4.70198 0.00959 0.00000 0.12154 0.12129 4.82327 R10 2.05078 0.00014 0.00000 -0.00328 -0.00328 2.04750 R11 2.05354 0.00042 0.00000 -0.00089 -0.00101 2.05254 R12 3.76527 0.00591 0.00000 0.17996 0.17975 3.94502 R13 4.20074 0.00345 0.00000 0.14286 0.14294 4.34368 R14 4.26578 0.00266 0.00000 0.05913 0.05923 4.32501 R15 2.04440 0.00072 0.00000 -0.00082 -0.00107 2.04333 R16 2.04464 0.00283 0.00000 -0.00746 -0.00672 2.03792 R17 2.60089 0.00410 0.00000 -0.00881 -0.00878 2.59211 R18 2.04446 0.00019 0.00000 -0.00295 -0.00295 2.04151 R19 2.03580 0.00003 0.00000 0.01118 0.01104 2.04684 A1 1.96863 0.00062 0.00000 0.01237 0.01231 1.98094 A2 2.16847 -0.00111 0.00000 -0.01802 -0.01803 2.15044 A3 2.11754 0.00042 0.00000 0.00767 0.00766 2.12520 A4 1.55980 0.00200 0.00000 -0.02839 -0.02778 1.53202 A5 2.11234 0.00038 0.00000 0.02238 0.02204 2.13438 A6 2.09744 -0.00017 0.00000 -0.00076 -0.00098 2.09646 A7 2.05868 -0.00021 0.00000 -0.01454 -0.01486 2.04382 A8 2.11216 0.00023 0.00000 0.00812 0.00823 2.12039 A9 2.05979 -0.00022 0.00000 -0.00761 -0.00749 2.05230 A10 1.79217 0.00023 0.00000 -0.00949 -0.00994 1.78223 A11 2.09733 0.00005 0.00000 0.00217 0.00181 2.09914 A12 1.12732 -0.00072 0.00000 0.00510 0.00513 1.13245 A13 1.64677 0.00085 0.00000 0.02099 0.02136 1.66813 A14 2.10457 -0.00025 0.00000 0.00651 0.00679 2.11136 A15 2.13117 0.00032 0.00000 0.00769 0.00648 2.13764 A16 1.68937 0.00097 0.00000 -0.01707 -0.01721 1.67216 A17 2.19561 0.00066 0.00000 -0.03509 -0.03490 2.16071 A18 1.97119 -0.00026 0.00000 0.00078 0.00094 1.97212 A19 1.79489 -0.00007 0.00000 0.01319 0.01326 1.80815 A20 1.47599 -0.00007 0.00000 0.03372 0.03336 1.50935 A21 1.59351 -0.00047 0.00000 -0.03206 -0.03185 1.56166 A22 1.57230 0.00007 0.00000 -0.02309 -0.02311 1.54919 A23 1.94368 0.00037 0.00000 -0.00603 -0.00586 1.93782 A24 2.03340 -0.00066 0.00000 -0.02256 -0.02262 2.01078 A25 2.10256 0.00088 0.00000 0.02221 0.02197 2.12453 A26 2.08101 -0.00003 0.00000 0.01234 0.01208 2.09309 A27 1.36109 0.00103 0.00000 0.02463 0.02462 1.38571 A28 1.41321 -0.00006 0.00000 0.00081 0.00076 1.41397 A29 2.11094 0.00106 0.00000 0.02021 0.02009 2.13104 A30 2.14032 -0.00093 0.00000 -0.02045 -0.02061 2.11971 A31 1.99924 -0.00008 0.00000 0.00803 0.00788 2.00713 A32 1.42902 0.00027 0.00000 0.02784 0.02754 1.45655 D1 -1.43091 0.00000 0.00000 -0.01345 -0.01360 -1.44450 D2 1.96321 0.00018 0.00000 -0.02381 -0.02374 1.93947 D3 -0.46859 0.00004 0.00000 0.04408 0.04390 -0.42469 D4 2.86029 0.00013 0.00000 0.00109 0.00064 2.86094 D5 2.94602 0.00023 0.00000 0.03269 0.03275 2.97877 D6 -0.00828 0.00032 0.00000 -0.01030 -0.01051 -0.01879 D7 -0.79773 0.00066 0.00000 -0.02540 -0.02567 -0.82339 D8 -0.00715 0.00074 0.00000 -0.02050 -0.02080 -0.02796 D9 -2.97066 0.00039 0.00000 -0.03776 -0.03792 -3.00858 D10 -1.19045 0.00146 0.00000 -0.02114 -0.02110 -1.21155 D11 2.95119 0.00066 0.00000 0.02289 0.02252 2.97370 D12 -0.01232 0.00031 0.00000 0.00563 0.00540 -0.00692 D13 1.76789 0.00138 0.00000 0.02225 0.02222 1.79011 D14 -3.04868 -0.00031 0.00000 0.00519 0.00529 -3.04340 D15 0.53153 0.00028 0.00000 -0.03596 -0.03604 0.49549 D16 -1.14120 0.00017 0.00000 0.01190 0.01200 -1.12920 D17 -1.18297 -0.00010 0.00000 0.03215 0.03146 -1.15151 D18 -0.08898 0.00002 0.00000 0.02185 0.02194 -0.06704 D19 -2.79195 0.00061 0.00000 -0.01930 -0.01939 -2.81134 D20 1.81850 0.00050 0.00000 0.02856 0.02866 1.84716 D21 1.77673 0.00023 0.00000 0.04881 0.04812 1.82485 D22 -1.47988 -0.00057 0.00000 -0.00756 -0.00806 -1.48794 D23 2.10034 0.00003 0.00000 -0.04871 -0.04939 2.05095 D24 0.42760 -0.00009 0.00000 -0.00085 -0.00134 0.42626 D25 0.38583 -0.00036 0.00000 0.01940 0.01812 0.40395 D26 1.19358 0.00030 0.00000 -0.04874 -0.04905 1.14453 D27 -0.87542 0.00014 0.00000 -0.06169 -0.06225 -0.93768 D28 -2.99519 0.00037 0.00000 -0.05240 -0.05268 -3.04787 D29 -1.03801 -0.00019 0.00000 -0.05090 -0.05123 -1.08924 D30 1.08549 -0.00010 0.00000 -0.04941 -0.04971 1.03577 D31 1.11836 -0.00014 0.00000 -0.04608 -0.04627 1.07209 D32 -3.04133 -0.00005 0.00000 -0.04460 -0.04475 -3.08608 D33 3.10619 -0.00054 0.00000 -0.05193 -0.05210 3.05409 D34 -1.05350 -0.00045 0.00000 -0.05044 -0.05058 -1.10408 D35 -0.96601 -0.00087 0.00000 0.00064 0.00226 -0.96375 D36 -1.99634 0.00071 0.00000 0.04540 0.04517 -1.95117 D37 1.53097 0.00020 0.00000 0.00967 0.00966 1.54062 D38 0.50004 -0.00031 0.00000 0.00080 0.00014 0.50018 D39 2.01998 -0.00150 0.00000 -0.01875 -0.01895 2.00103 D40 -1.50234 -0.00078 0.00000 0.01894 0.01836 -1.48398 D41 -1.82762 -0.00117 0.00000 0.04170 0.04164 -1.78598 D42 1.60075 -0.00138 0.00000 0.00687 0.00673 1.60748 D43 2.71128 -0.00045 0.00000 0.04429 0.04467 2.75594 D44 -0.14354 -0.00066 0.00000 0.00946 0.00975 -0.13378 D45 -0.03422 -0.00084 0.00000 0.01508 0.01487 -0.01935 D46 -2.88904 -0.00106 0.00000 -0.01975 -0.02004 -2.90908 D47 -1.59215 0.00092 0.00000 0.01960 0.01955 -1.57260 D48 1.81941 0.00054 0.00000 -0.01542 -0.01532 1.80409 Item Value Threshold Converged? Maximum Force 0.009592 0.000450 NO RMS Force 0.001584 0.000300 NO Maximum Displacement 0.096948 0.001800 NO RMS Displacement 0.030801 0.001200 NO Predicted change in Energy=-1.900394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744722 -1.483445 -0.371359 2 1 0 -0.342204 -2.483436 -0.436753 3 1 0 -1.822163 -1.447555 -0.439196 4 6 0 0.021449 -0.358941 -0.493445 5 6 0 1.416640 -0.356057 -0.215512 6 6 0 2.061855 -1.483572 0.223459 7 1 0 -0.450257 0.607685 -0.681948 8 1 0 1.928965 0.605722 -0.214159 9 1 0 3.103816 -1.450479 0.518710 10 1 0 1.723951 -2.484502 -0.028920 11 6 0 1.041076 -1.617573 2.039551 12 1 0 1.663314 -2.474230 2.258949 13 1 0 1.458764 -0.663105 2.317968 14 6 0 -0.309986 -1.740366 1.836891 15 1 0 -0.987479 -0.908526 1.963927 16 1 0 -0.785127 -2.711264 1.767664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079943 0.000000 3 H 1.080171 1.806470 0.000000 4 C 1.366174 2.156139 2.141711 0.000000 5 C 2.442699 2.769155 3.425091 1.422608 0.000000 6 C 2.868916 2.686095 3.940305 2.437622 1.371236 7 H 2.134479 3.102712 2.482954 1.091973 2.152131 8 H 3.396753 3.840657 4.282236 2.155735 1.089724 9 H 3.950260 3.722225 5.018253 3.422996 2.140889 10 H 2.685838 2.106021 3.717326 2.762663 2.158595 11 C 3.003257 2.965680 3.790941 3.006636 2.611088 12 H 3.701191 3.359910 4.525770 3.840031 3.266567 13 H 3.572225 3.761060 4.356811 3.172134 2.552367 14 C 2.265253 2.392205 2.748270 2.729221 3.018263 15 H 2.417236 2.942785 2.600433 2.712685 3.291652 16 H 2.466696 2.259986 2.746386 3.361042 3.785204 6 7 8 9 10 6 C 0.000000 7 H 3.391729 0.000000 8 H 2.138766 2.424774 0.000000 9 H 1.083490 4.278908 2.478979 0.000000 10 H 1.086155 3.836045 3.102551 1.809179 0.000000 11 C 2.087615 3.818691 3.287947 2.568223 2.344452 12 H 2.298578 4.755445 3.958906 2.480230 2.288695 13 H 2.328917 3.776078 2.871006 2.561929 2.982565 14 C 2.880059 3.446385 3.837165 3.670923 2.858651 15 H 3.557857 3.096475 3.942417 4.372763 3.715776 16 H 3.463684 4.138617 4.721897 4.274733 3.094286 11 12 13 14 15 11 C 0.000000 12 H 1.081285 0.000000 13 H 1.078420 1.823595 0.000000 14 C 1.371685 2.147232 2.126125 0.000000 15 H 2.150234 3.092761 2.483885 1.080321 0.000000 16 H 2.145950 2.508468 3.087530 1.083141 1.824645 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 -1.157100 1.028030 0.511045 2 1 0 -0.669226 0.910036 1.467253 3 1 0 -1.630960 1.990513 0.385140 4 6 0 -1.414514 -0.016073 -0.331581 5 6 0 -0.660518 -1.222015 -0.299808 6 6 0 0.391996 -1.386140 0.563654 7 1 0 -2.128540 0.102816 -1.149161 8 1 0 -0.845235 -1.953559 -1.086078 9 1 0 1.016650 -2.270346 0.519651 10 1 0 0.446309 -0.875474 1.520735 11 6 0 1.589271 0.103021 -0.277219 12 1 0 2.342385 -0.175427 0.446978 13 1 0 1.604896 -0.461107 -1.196188 14 6 0 0.962080 1.322126 -0.233237 15 1 0 0.489199 1.756115 -1.102220 16 1 0 1.107233 2.002731 0.596764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3018977 3.8810484 2.4691583 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 144.0243707345 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998601 -0.008119 0.007896 0.051653 Ang= -6.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112528538365 A.U. after 15 cycles NFock= 14 Conv=0.20D-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 0.002546638 0.008068299 -0.009650028 2 1 0.000606266 -0.001024691 0.000959324 3 1 -0.000046477 -0.000042584 0.000431293 4 6 -0.009851721 -0.003387469 -0.004568688 5 6 0.008706877 -0.003524130 -0.002670438 6 6 0.005639986 0.005955377 -0.018806997 7 1 -0.000213527 -0.000175009 0.000560427 8 1 0.000036844 0.000239271 0.000277515 9 1 -0.000446073 -0.000083784 0.001255209 10 1 -0.000679128 0.000233599 0.000997938 11 6 -0.018503133 -0.003949380 0.014433738 12 1 0.000319882 -0.000921248 0.000465796 13 1 0.002016409 0.001982579 0.004907550 14 6 0.009810732 -0.004785556 0.011310614 15 1 0.000201073 -0.000389084 -0.000535346 16 1 -0.000144649 0.001803809 0.000632093 ------------------------------------------------------------------- Cartesian Forces: Max 0.018806997 RMS 0.005894164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010253438 RMS 0.002762258 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03340 0.00498 0.00611 0.00732 0.01408 Eigenvalues --- 0.01498 0.01517 0.01650 0.01778 0.01932 Eigenvalues --- 0.02097 0.02493 0.02854 0.03163 0.03657 Eigenvalues --- 0.03825 0.04057 0.04591 0.05704 0.06146 Eigenvalues --- 0.07462 0.08186 0.08510 0.09146 0.10320 Eigenvalues --- 0.11240 0.12654 0.19570 0.21413 0.23339 Eigenvalues --- 0.24533 0.25159 0.25942 0.26767 0.27293 Eigenvalues --- 0.27472 0.27691 0.28179 0.36321 0.62105 Eigenvalues --- 0.69527 0.77775 Eigenvectors required to have negative eigenvalues: R12 R13 D43 D3 R4 1 0.51461 0.31344 0.22649 0.21180 0.20886 R9 D2 D15 D36 D23 1 0.18497 -0.17661 -0.17301 0.16628 -0.15767 RFO step: Lambda0=7.041846762D-03 Lambda=-4.00525406D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.04927106 RMS(Int)= 0.00199721 Iteration 2 RMS(Cart)= 0.00201191 RMS(Int)= 0.00105780 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00105779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04080 0.00249 0.00000 0.00846 0.00864 2.04943 R2 2.04123 0.00002 0.00000 0.00133 0.00133 2.04256 R3 2.58170 -0.00656 0.00000 0.01531 0.01544 2.59713 R4 4.27076 0.00698 0.00000 -0.06948 -0.06995 4.20080 R5 2.68834 0.00722 0.00000 -0.01835 -0.01812 2.67022 R6 2.06353 -0.00016 0.00000 -0.00475 -0.00475 2.05878 R7 2.59126 -0.00360 0.00000 0.02271 0.02305 2.61431 R8 2.05928 0.00023 0.00000 -0.00228 -0.00228 2.05700 R9 4.82327 0.01025 0.00000 0.12745 0.12777 4.95105 R10 2.04750 -0.00009 0.00000 0.00233 0.00233 2.04983 R11 2.05254 0.00002 0.00000 0.00438 0.00456 2.05710 R12 3.94502 0.00984 0.00000 -0.14430 -0.14532 3.79970 R13 4.34368 0.00449 0.00000 -0.07886 -0.07894 4.26474 R14 4.32501 0.00099 0.00000 0.04840 0.04857 4.37358 R15 2.04333 -0.00096 0.00000 0.00542 0.00530 2.04863 R16 2.03792 0.00285 0.00000 0.01669 0.01797 2.05589 R17 2.59211 -0.00960 0.00000 0.01930 0.01908 2.61118 R18 2.04151 -0.00049 0.00000 0.00243 0.00243 2.04394 R19 2.04684 -0.00239 0.00000 -0.01014 -0.01039 2.03645 A1 1.98094 -0.00039 0.00000 -0.00604 -0.00608 1.97487 A2 2.15044 0.00113 0.00000 -0.00127 -0.00365 2.14679 A3 2.12520 -0.00003 0.00000 -0.00813 -0.00813 2.11707 A4 1.53202 0.00765 0.00000 0.01866 0.01970 1.55172 A5 2.13438 -0.00163 0.00000 -0.03363 -0.03500 2.09937 A6 2.09646 0.00030 0.00000 0.00098 0.00096 2.09742 A7 2.04382 0.00119 0.00000 0.02501 0.02467 2.06849 A8 2.12039 0.00210 0.00000 -0.02215 -0.02219 2.09820 A9 2.05230 -0.00121 0.00000 0.01949 0.01977 2.07207 A10 1.78223 0.00186 0.00000 -0.00991 -0.01109 1.77115 A11 2.09914 -0.00070 0.00000 -0.00225 -0.00305 2.09609 A12 1.13245 -0.00051 0.00000 -0.03394 -0.03453 1.09792 A13 1.66813 0.00011 0.00000 0.00818 0.00910 1.67723 A14 2.11136 -0.00030 0.00000 -0.00714 -0.00665 2.10471 A15 2.13764 0.00015 0.00000 -0.01797 -0.02230 2.11534 A16 1.67216 0.00268 0.00000 0.06754 0.06770 1.73987 A17 2.16071 0.00184 0.00000 0.07811 0.07748 2.23819 A18 1.97212 0.00040 0.00000 -0.00493 -0.00478 1.96734 A19 1.80815 -0.00183 0.00000 -0.03331 -0.03378 1.77437 A20 1.50935 -0.00098 0.00000 -0.06058 -0.06041 1.44894 A21 1.56166 -0.00176 0.00000 0.04143 0.04250 1.60417 A22 1.54919 -0.00169 0.00000 0.07876 0.07878 1.62797 A23 1.93782 0.00129 0.00000 -0.02142 -0.02151 1.91631 A24 2.01078 0.00028 0.00000 -0.00171 -0.00312 2.00766 A25 2.12453 -0.00013 0.00000 -0.01182 -0.01298 2.11155 A26 2.09309 0.00067 0.00000 -0.01400 -0.01490 2.07819 A27 1.38571 0.00250 0.00000 -0.04837 -0.04772 1.33799 A28 1.41397 0.00083 0.00000 -0.04614 -0.04717 1.36680 A29 2.13104 -0.00115 0.00000 -0.02386 -0.02582 2.10522 A30 2.11971 0.00292 0.00000 0.01266 0.01273 2.13244 A31 2.00713 -0.00119 0.00000 -0.00951 -0.01177 1.99536 A32 1.45655 0.00205 0.00000 -0.03909 -0.03959 1.41696 D1 -1.44450 -0.00052 0.00000 0.03455 0.03445 -1.41005 D2 1.93947 -0.00370 0.00000 0.10483 0.10506 2.04453 D3 -0.42469 0.00228 0.00000 -0.12989 -0.12975 -0.55444 D4 2.86094 0.00326 0.00000 -0.06783 -0.06867 2.79227 D5 2.97877 -0.00113 0.00000 -0.05434 -0.05390 2.92486 D6 -0.01879 -0.00015 0.00000 0.00771 0.00718 -0.01161 D7 -0.82339 -0.00197 0.00000 0.04652 0.04874 -0.77465 D8 -0.02796 0.00226 0.00000 0.02606 0.02515 -0.00280 D9 -3.00858 0.00104 0.00000 0.06068 0.06002 -2.94855 D10 -1.21155 0.00184 0.00000 0.07116 0.07090 -1.14065 D11 2.97370 0.00125 0.00000 -0.03593 -0.03668 2.93703 D12 -0.00692 0.00002 0.00000 -0.00130 -0.00181 -0.00872 D13 1.79011 0.00082 0.00000 0.00917 0.00907 1.79918 D14 -3.04340 -0.00074 0.00000 0.00908 0.00915 -3.03425 D15 0.49549 -0.00160 0.00000 0.10239 0.10133 0.59681 D16 -1.12920 -0.00124 0.00000 0.01198 0.01177 -1.11742 D17 -1.15151 -0.00089 0.00000 -0.02002 -0.02182 -1.17332 D18 -0.06704 0.00048 0.00000 -0.02456 -0.02417 -0.09121 D19 -2.81134 -0.00038 0.00000 0.06875 0.06801 -2.74333 D20 1.84716 -0.00002 0.00000 -0.02166 -0.02154 1.82562 D21 1.82485 0.00033 0.00000 -0.05366 -0.05513 1.76972 D22 -1.48794 0.00029 0.00000 -0.01391 -0.01480 -1.50274 D23 2.05095 -0.00057 0.00000 0.07940 0.07738 2.12833 D24 0.42626 -0.00021 0.00000 -0.01101 -0.01217 0.41409 D25 0.40395 0.00013 0.00000 -0.04301 -0.04576 0.35819 D26 1.14453 0.00125 0.00000 0.07371 0.07304 1.21757 D27 -0.93768 -0.00030 0.00000 0.09347 0.09179 -0.84589 D28 -3.04787 0.00045 0.00000 0.09431 0.09387 -2.95400 D29 -1.08924 -0.00010 0.00000 0.04522 0.04597 -1.04327 D30 1.03577 0.00017 0.00000 0.05994 0.05966 1.09543 D31 1.07209 0.00003 0.00000 0.05240 0.05271 1.12480 D32 -3.08608 0.00029 0.00000 0.06711 0.06640 -3.01969 D33 3.05409 -0.00019 0.00000 0.05489 0.05464 3.10874 D34 -1.10408 0.00007 0.00000 0.06960 0.06833 -1.03575 D35 -0.96375 -0.00121 0.00000 -0.02099 -0.01679 -0.98054 D36 -1.95117 0.00337 0.00000 -0.11640 -0.11491 -2.06609 D37 1.54062 0.00070 0.00000 -0.02893 -0.02780 1.51282 D38 0.50018 -0.00212 0.00000 -0.02234 -0.02301 0.47717 D39 2.00103 -0.00520 0.00000 0.04266 0.04194 2.04298 D40 -1.48398 -0.00274 0.00000 -0.04270 -0.04304 -1.52702 D41 -1.78598 -0.00044 0.00000 -0.10537 -0.10475 -1.89073 D42 1.60748 -0.00308 0.00000 -0.00275 -0.00257 1.60491 D43 2.75594 0.00134 0.00000 -0.11650 -0.11585 2.64010 D44 -0.13378 -0.00130 0.00000 -0.01388 -0.01366 -0.14745 D45 -0.01935 -0.00137 0.00000 -0.02742 -0.02761 -0.04695 D46 -2.90908 -0.00401 0.00000 0.07520 0.07458 -2.83450 D47 -1.57260 0.00081 0.00000 -0.04350 -0.04342 -1.61602 D48 1.80409 -0.00161 0.00000 0.05454 0.05506 1.85915 Item Value Threshold Converged? Maximum Force 0.010253 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.168221 0.001800 NO RMS Displacement 0.049859 0.001200 NO Predicted change in Energy= 1.876183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725689 -1.449640 -0.325805 2 1 0 -0.338810 -2.458363 -0.420534 3 1 0 -1.805348 -1.404544 -0.350178 4 6 0 0.040812 -0.330235 -0.545424 5 6 0 1.423600 -0.345243 -0.255100 6 6 0 2.015449 -1.486576 0.255740 7 1 0 -0.435241 0.625931 -0.759990 8 1 0 1.970016 0.596156 -0.263117 9 1 0 3.052498 -1.475652 0.573595 10 1 0 1.676673 -2.478006 -0.039693 11 6 0 1.051912 -1.608316 2.016353 12 1 0 1.693751 -2.443012 2.274379 13 1 0 1.406570 -0.635013 2.348751 14 6 0 -0.300169 -1.791601 1.798181 15 1 0 -1.003266 -0.993906 1.996203 16 1 0 -0.744866 -2.771628 1.742467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084514 0.000000 3 H 1.080876 1.807268 0.000000 4 C 1.374345 2.165327 2.144894 0.000000 5 C 2.417465 2.756580 3.399599 1.413017 0.000000 6 C 2.802391 2.635194 3.869413 2.424496 1.383432 7 H 2.140296 3.104415 2.483539 1.089457 2.157170 8 H 3.384676 3.832172 4.273612 2.158639 1.088515 9 H 3.883850 3.668103 4.945410 3.410929 2.148923 10 H 2.628829 2.051243 3.656938 2.746767 2.158501 11 C 2.944613 2.931740 3.715632 3.036201 2.625453 12 H 3.688012 3.375514 4.495599 3.891956 3.297253 13 H 3.516162 3.746985 4.265304 3.214722 2.619981 14 C 2.193017 2.317059 2.651570 2.782866 3.046194 15 H 2.382533 2.902887 2.513457 2.826734 3.373249 16 H 2.454745 2.222969 2.715272 3.436879 3.818360 6 7 8 9 10 6 C 0.000000 7 H 3.391206 0.000000 8 H 2.146870 2.456223 0.000000 9 H 1.084722 4.284790 2.482790 0.000000 10 H 1.088569 3.822752 3.096198 1.809345 0.000000 11 C 2.010717 3.861549 3.301302 2.470120 2.318192 12 H 2.256803 4.812319 3.968847 2.382151 2.314399 13 H 2.340211 3.827078 2.941956 2.562602 3.028902 14 C 2.798973 3.522349 3.886396 3.583268 2.785111 15 H 3.519172 3.247018 4.058722 4.324941 3.678247 16 H 3.388371 4.231024 4.768115 4.179209 3.020954 11 12 13 14 15 11 C 0.000000 12 H 1.084090 0.000000 13 H 1.087929 1.832174 0.000000 14 C 1.381780 2.151004 2.133959 0.000000 15 H 2.145148 3.074279 2.461789 1.081607 0.000000 16 H 2.157943 2.517493 3.092148 1.077642 1.814235 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 -0.881274 1.226209 0.469737 2 1 0 -0.428336 1.037112 1.436825 3 1 0 -1.124007 2.267361 0.310439 4 6 0 -1.443522 0.236136 -0.299975 5 6 0 -0.927205 -1.078516 -0.258457 6 6 0 0.150770 -1.377817 0.555345 7 1 0 -2.157570 0.490009 -1.082663 8 1 0 -1.264848 -1.796863 -1.003334 9 1 0 0.614772 -2.357606 0.518784 10 1 0 0.286436 -0.883942 1.515899 11 6 0 1.556718 -0.229682 -0.309571 12 1 0 2.283574 -0.664462 0.367112 13 1 0 1.464439 -0.731601 -1.270378 14 6 0 1.199851 1.101536 -0.210481 15 1 0 0.874720 1.651188 -1.083434 16 1 0 1.518799 1.721608 0.611161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4565317 3.8761973 2.4830069 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 144.3790062874 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994965 0.006496 -0.009691 0.099538 Ang= 11.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.114195831385 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.002912377 -0.004260998 0.003395578 2 1 0.000402175 0.000571939 -0.001822836 3 1 -0.000063914 0.000034760 -0.000389076 4 6 0.004100549 0.001832932 0.003467536 5 6 -0.003512213 0.002764872 -0.003924859 6 6 0.002843394 -0.001315015 -0.000262968 7 1 0.000364495 0.000104749 -0.001039723 8 1 0.000022025 0.000039621 -0.001119149 9 1 0.000099444 0.000420110 -0.000370817 10 1 0.000369248 0.000009461 -0.000598542 11 6 0.002319329 -0.000332999 -0.001338173 12 1 -0.000414272 -0.000540455 0.002818944 13 1 0.000494441 -0.001633496 0.003260908 14 6 -0.003783754 0.003451212 -0.002648771 15 1 -0.000573495 0.000037608 -0.000027457 16 1 0.000244924 -0.001184302 0.000599404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004260998 RMS 0.001976603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004105843 RMS 0.000944615 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03992 0.00513 0.00632 0.00730 0.01434 Eigenvalues --- 0.01496 0.01509 0.01576 0.01768 0.01907 Eigenvalues --- 0.02184 0.02420 0.02736 0.03126 0.03581 Eigenvalues --- 0.03798 0.04006 0.04533 0.05544 0.06069 Eigenvalues --- 0.07321 0.08078 0.08346 0.09003 0.10118 Eigenvalues --- 0.11143 0.12465 0.19517 0.21368 0.23254 Eigenvalues --- 0.24462 0.25142 0.25922 0.26739 0.27278 Eigenvalues --- 0.27460 0.27666 0.28148 0.36220 0.61462 Eigenvalues --- 0.69304 0.77554 Eigenvectors required to have negative eigenvalues: R12 R13 D43 D3 D2 1 -0.48503 -0.26827 -0.24874 -0.23771 0.20510 R4 D36 D15 D4 D41 1 -0.20208 -0.18992 0.18731 -0.15480 -0.15429 RFO step: Lambda0=3.082291638D-05 Lambda=-9.99763146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01928012 RMS(Int)= 0.00030107 Iteration 2 RMS(Cart)= 0.00031769 RMS(Int)= 0.00011038 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04943 -0.00087 0.00000 -0.00244 -0.00240 2.04704 R2 2.04256 0.00007 0.00000 -0.00067 -0.00067 2.04189 R3 2.59713 0.00411 0.00000 0.00581 0.00573 2.60287 R4 4.20080 -0.00084 0.00000 -0.01958 -0.01962 4.18118 R5 2.67022 -0.00214 0.00000 -0.00306 -0.00318 2.66704 R6 2.05878 0.00014 0.00000 0.00190 0.00190 2.06068 R7 2.61431 0.00231 0.00000 0.00066 0.00073 2.61504 R8 2.05700 0.00005 0.00000 -0.00006 -0.00006 2.05693 R9 4.95105 0.00132 0.00000 0.13086 0.13080 5.08185 R10 2.04983 -0.00001 0.00000 -0.00145 -0.00145 2.04838 R11 2.05710 -0.00039 0.00000 -0.00193 -0.00182 2.05528 R12 3.79970 0.00064 0.00000 0.04483 0.04482 3.84452 R13 4.26474 0.00109 0.00000 0.05677 0.05677 4.32151 R14 4.37358 0.00106 0.00000 -0.00605 -0.00604 4.36754 R15 2.04863 0.00037 0.00000 -0.00044 -0.00048 2.04815 R16 2.05589 -0.00028 0.00000 -0.00823 -0.00814 2.04775 R17 2.61118 0.00371 0.00000 0.00225 0.00236 2.61355 R18 2.04394 0.00040 0.00000 -0.00139 -0.00139 2.04255 R19 2.03645 0.00137 0.00000 0.01100 0.01106 2.04750 A1 1.97487 0.00059 0.00000 0.00669 0.00663 1.98149 A2 2.14679 -0.00134 0.00000 -0.01319 -0.01334 2.13345 A3 2.11707 0.00040 0.00000 -0.00011 -0.00017 2.11690 A4 1.55172 -0.00264 0.00000 -0.02257 -0.02262 1.52910 A5 2.09937 0.00127 0.00000 0.01152 0.01126 2.11063 A6 2.09742 -0.00016 0.00000 -0.00111 -0.00107 2.09635 A7 2.06849 -0.00095 0.00000 -0.00685 -0.00682 2.06167 A8 2.09820 -0.00086 0.00000 -0.00403 -0.00434 2.09386 A9 2.07207 0.00035 0.00000 0.00023 0.00038 2.07245 A10 1.77115 -0.00110 0.00000 -0.02092 -0.02090 1.75025 A11 2.09609 0.00045 0.00000 0.00314 0.00328 2.09937 A12 1.09792 0.00015 0.00000 -0.01887 -0.01892 1.07900 A13 1.67723 0.00057 0.00000 0.03563 0.03566 1.71289 A14 2.10471 0.00023 0.00000 0.00013 0.00008 2.10478 A15 2.11534 0.00008 0.00000 0.00094 0.00091 2.11625 A16 1.73987 -0.00096 0.00000 0.01499 0.01505 1.75492 A17 2.23819 -0.00099 0.00000 0.00925 0.00917 2.24736 A18 1.96734 -0.00020 0.00000 -0.00018 -0.00011 1.96723 A19 1.77437 0.00068 0.00000 0.00396 0.00385 1.77822 A20 1.44894 0.00061 0.00000 0.01575 0.01559 1.46453 A21 1.60417 0.00009 0.00000 -0.02265 -0.02264 1.58153 A22 1.62797 0.00073 0.00000 0.01513 0.01525 1.64323 A23 1.91631 -0.00044 0.00000 0.00043 0.00044 1.91675 A24 2.00766 -0.00053 0.00000 -0.00984 -0.00999 1.99767 A25 2.11155 0.00055 0.00000 0.00267 0.00254 2.11409 A26 2.07819 -0.00025 0.00000 -0.00418 -0.00429 2.07390 A27 1.33799 -0.00026 0.00000 0.00188 0.00179 1.33979 A28 1.36680 -0.00048 0.00000 -0.02465 -0.02470 1.34210 A29 2.10522 0.00128 0.00000 0.01437 0.01434 2.11956 A30 2.13244 -0.00183 0.00000 -0.02522 -0.02522 2.10723 A31 1.99536 0.00034 0.00000 0.01137 0.01140 2.00676 A32 1.41696 -0.00014 0.00000 0.02644 0.02662 1.44358 D1 -1.41005 -0.00019 0.00000 -0.00304 -0.00305 -1.41310 D2 2.04453 0.00088 0.00000 0.01917 0.01920 2.06373 D3 -0.55444 -0.00044 0.00000 -0.01295 -0.01290 -0.56734 D4 2.79227 -0.00124 0.00000 -0.03228 -0.03229 2.75998 D5 2.92486 0.00072 0.00000 0.01013 0.01015 2.93501 D6 -0.01161 -0.00008 0.00000 -0.00920 -0.00924 -0.02085 D7 -0.77465 0.00074 0.00000 0.01114 0.01100 -0.76366 D8 -0.00280 -0.00087 0.00000 -0.02526 -0.02528 -0.02808 D9 -2.94855 -0.00061 0.00000 -0.02180 -0.02184 -2.97039 D10 -1.14065 -0.00048 0.00000 0.00787 0.00785 -1.13280 D11 2.93703 0.00000 0.00000 -0.00563 -0.00565 2.93138 D12 -0.00872 0.00026 0.00000 -0.00217 -0.00221 -0.01093 D13 1.79918 0.00039 0.00000 0.02749 0.02748 1.82666 D14 -3.03425 0.00048 0.00000 0.02049 0.02043 -3.01382 D15 0.59681 0.00027 0.00000 0.01842 0.01837 0.61518 D16 -1.11742 0.00075 0.00000 0.03575 0.03569 -1.08174 D17 -1.17332 0.00081 0.00000 0.05263 0.05261 -1.12071 D18 -0.09121 0.00021 0.00000 0.01664 0.01660 -0.07461 D19 -2.74333 -0.00001 0.00000 0.01456 0.01453 -2.72880 D20 1.82562 0.00048 0.00000 0.03190 0.03185 1.85747 D21 1.76972 0.00053 0.00000 0.04878 0.04878 1.81850 D22 -1.50274 -0.00036 0.00000 -0.01540 -0.01552 -1.51826 D23 2.12833 -0.00058 0.00000 -0.01748 -0.01759 2.11074 D24 0.41409 -0.00009 0.00000 -0.00015 -0.00027 0.41382 D25 0.35819 -0.00004 0.00000 0.01674 0.01666 0.37485 D26 1.21757 -0.00086 0.00000 -0.01416 -0.01395 1.20362 D27 -0.84589 -0.00040 0.00000 -0.02033 -0.02054 -0.86643 D28 -2.95400 -0.00059 0.00000 -0.00835 -0.00832 -2.96232 D29 -1.04327 -0.00053 0.00000 -0.03659 -0.03674 -1.08000 D30 1.09543 -0.00060 0.00000 -0.03406 -0.03419 1.06124 D31 1.12480 -0.00040 0.00000 -0.02959 -0.02962 1.09518 D32 -3.01969 -0.00046 0.00000 -0.02706 -0.02708 -3.04676 D33 3.10874 -0.00049 0.00000 -0.03471 -0.03466 3.07407 D34 -1.03575 -0.00056 0.00000 -0.03218 -0.03211 -1.06786 D35 -0.98054 0.00004 0.00000 0.01240 0.01265 -0.96790 D36 -2.06609 -0.00073 0.00000 -0.01551 -0.01521 -2.08130 D37 1.51282 -0.00011 0.00000 0.01300 0.01328 1.52610 D38 0.47717 0.00062 0.00000 -0.00120 -0.00131 0.47586 D39 2.04298 0.00114 0.00000 0.01601 0.01571 2.05868 D40 -1.52702 0.00075 0.00000 -0.01005 -0.01020 -1.53723 D41 -1.89073 -0.00005 0.00000 -0.00885 -0.00895 -1.89968 D42 1.60491 0.00060 0.00000 -0.01301 -0.01301 1.59191 D43 2.64010 -0.00026 0.00000 -0.02260 -0.02267 2.61743 D44 -0.14745 0.00039 0.00000 -0.02676 -0.02672 -0.17417 D45 -0.04695 0.00043 0.00000 0.00831 0.00831 -0.03865 D46 -2.83450 0.00108 0.00000 0.00414 0.00425 -2.83025 D47 -1.61602 -0.00012 0.00000 0.01467 0.01439 -1.60162 D48 1.85915 0.00029 0.00000 0.00960 0.00943 1.86858 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.097098 0.001800 NO RMS Displacement 0.019312 0.001200 NO Predicted change in Energy=-5.106791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727507 -1.453264 -0.315368 2 1 0 -0.337943 -2.457112 -0.433475 3 1 0 -1.806771 -1.404442 -0.333530 4 6 0 0.043117 -0.334568 -0.543034 5 6 0 1.429230 -0.342205 -0.277521 6 6 0 2.025810 -1.473946 0.249932 7 1 0 -0.432304 0.621137 -0.766004 8 1 0 1.974451 0.599155 -0.314499 9 1 0 3.061952 -1.454244 0.567705 10 1 0 1.690993 -2.470407 -0.029079 11 6 0 1.045341 -1.618163 2.026670 12 1 0 1.675135 -2.462459 2.282056 13 1 0 1.404776 -0.663512 2.392300 14 6 0 -0.309925 -1.779031 1.802727 15 1 0 -1.014688 -0.988237 2.017757 16 1 0 -0.743776 -2.768349 1.719191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083244 0.000000 3 H 1.080521 1.809850 0.000000 4 C 1.377379 2.159260 2.147232 0.000000 5 C 2.426396 2.760445 3.406345 1.411335 0.000000 6 C 2.810827 2.649715 3.877362 2.420341 1.383818 7 H 2.143213 3.097595 2.485793 1.090465 2.152197 8 H 3.393082 3.834331 4.279300 2.157341 1.088482 9 H 3.890992 3.683394 4.951683 3.405992 2.148678 10 H 2.639258 2.068888 3.669241 2.746171 2.158585 11 C 2.941993 2.944422 3.708202 3.042276 2.661717 12 H 3.679371 3.380329 4.481558 3.895194 3.332774 13 H 3.535790 3.773470 4.277051 3.252462 2.689198 14 C 2.183307 2.336917 2.635235 2.777356 3.068642 15 H 2.396288 2.936685 2.515785 2.846732 3.414440 16 H 2.422632 2.212587 2.684002 3.414697 3.820339 6 7 8 9 10 6 C 0.000000 7 H 3.385827 0.000000 8 H 2.149178 2.448839 0.000000 9 H 1.083954 4.277360 2.485435 0.000000 10 H 1.087605 3.822185 3.095808 1.807835 0.000000 11 C 2.034433 3.872587 3.355714 2.494427 2.317173 12 H 2.286845 4.820844 4.025565 2.424615 2.311203 13 H 2.373232 3.872993 3.040662 2.588559 3.034777 14 C 2.821331 3.517693 3.918774 3.605595 2.799498 15 H 3.550458 3.267810 4.110254 4.351874 3.702308 16 H 3.391874 4.214479 4.781709 4.187643 3.012195 11 12 13 14 15 11 C 0.000000 12 H 1.083835 0.000000 13 H 1.083623 1.822487 0.000000 14 C 1.383030 2.153437 2.128891 0.000000 15 H 2.154207 3.078691 2.469724 1.080872 0.000000 16 H 2.149049 2.502302 3.082157 1.083493 1.825195 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 -0.757655 1.301481 0.471252 2 1 0 -0.350735 1.063507 1.446549 3 1 0 -0.900735 2.360302 0.310160 4 6 0 -1.409882 0.365840 -0.300984 5 6 0 -1.039712 -0.995413 -0.258214 6 6 0 0.013461 -1.400557 0.542809 7 1 0 -2.101467 0.686227 -1.080840 8 1 0 -1.462960 -1.676325 -0.994428 9 1 0 0.382800 -2.418545 0.495426 10 1 0 0.205911 -0.928278 1.503434 11 6 0 1.544621 -0.359663 -0.300402 12 1 0 2.227045 -0.848392 0.385267 13 1 0 1.450190 -0.847558 -1.263356 14 6 0 1.293254 0.997521 -0.213008 15 1 0 1.041259 1.581670 -1.086824 16 1 0 1.644175 1.572139 0.635889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4361992 3.8538685 2.4623861 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 144.1503177878 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998959 -0.002166 0.001418 0.045538 Ang= -5.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113636677408 A.U. after 15 cycles NFock= 14 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 -0.000122872 -0.000855312 0.002990083 2 1 0.000183745 -0.000300440 -0.000698918 3 1 -0.000025693 0.000016159 -0.000310708 4 6 0.001217310 0.001457874 0.001329460 5 6 -0.003186916 0.000476739 -0.000485853 6 6 0.002228523 -0.000763106 0.000232846 7 1 -0.000054089 -0.000206381 -0.000358731 8 1 0.000053830 -0.000096303 -0.000681023 9 1 0.000028099 0.000461032 0.000086804 10 1 0.000024987 -0.000105299 -0.000377871 11 6 0.000094492 0.000354777 -0.000436277 12 1 -0.000394360 -0.000590185 0.000878357 13 1 0.001872233 0.000490518 0.001698249 14 6 -0.001661681 -0.001581003 -0.004947843 15 1 0.000202199 0.000003165 -0.000575748 16 1 -0.000459806 0.001237765 0.001657172 ------------------------------------------------------------------- Cartesian Forces: Max 0.004947843 RMS 0.001257101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002158989 RMS 0.000656012 Search for a saddle point. Step number 9 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04159 0.00194 0.00567 0.00909 0.01128 Eigenvalues --- 0.01491 0.01506 0.01575 0.01745 0.02111 Eigenvalues --- 0.02150 0.02368 0.02724 0.03136 0.03601 Eigenvalues --- 0.03809 0.03994 0.04535 0.05512 0.06072 Eigenvalues --- 0.07311 0.08097 0.08307 0.08970 0.10138 Eigenvalues --- 0.11169 0.12479 0.19457 0.21358 0.23248 Eigenvalues --- 0.24479 0.25145 0.25918 0.26736 0.27273 Eigenvalues --- 0.27462 0.27665 0.28149 0.36185 0.61216 Eigenvalues --- 0.69302 0.77480 Eigenvectors required to have negative eigenvalues: R12 D43 D3 R13 D2 1 0.46177 0.26211 0.24922 0.23408 -0.22299 R4 D36 D15 D4 D41 1 0.21029 0.19892 -0.19725 0.17279 0.16063 RFO step: Lambda0=5.939887642D-05 Lambda=-1.32037545D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.03834598 RMS(Int)= 0.00187514 Iteration 2 RMS(Cart)= 0.00211841 RMS(Int)= 0.00080546 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00080544 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04704 0.00030 0.00000 0.00203 0.00184 2.04887 R2 2.04189 0.00003 0.00000 0.00094 0.00094 2.04283 R3 2.60287 0.00090 0.00000 0.00418 0.00318 2.60605 R4 4.18118 -0.00143 0.00000 0.09278 0.09233 4.27352 R5 2.66704 -0.00128 0.00000 -0.00685 -0.00769 2.65935 R6 2.06068 -0.00008 0.00000 -0.00019 -0.00019 2.06049 R7 2.61504 0.00158 0.00000 0.00396 0.00443 2.61946 R8 2.05693 -0.00003 0.00000 0.00326 0.00326 2.06019 R9 5.08185 -0.00055 0.00000 0.17792 0.17785 5.25970 R10 2.04838 0.00006 0.00000 -0.00134 -0.00134 2.04704 R11 2.05528 -0.00007 0.00000 -0.00028 0.00037 2.05565 R12 3.84452 -0.00041 0.00000 0.08636 0.08640 3.93092 R13 4.32151 0.00054 0.00000 0.09505 0.09517 4.41668 R14 4.36754 0.00057 0.00000 -0.05698 -0.05706 4.31048 R15 2.04815 0.00024 0.00000 -0.00017 -0.00032 2.04783 R16 2.04775 0.00139 0.00000 0.00292 0.00328 2.05103 R17 2.61355 0.00216 0.00000 -0.00174 -0.00085 2.61269 R18 2.04255 -0.00024 0.00000 0.00954 0.00954 2.05209 R19 2.04750 -0.00105 0.00000 -0.02421 -0.02328 2.02422 A1 1.98149 0.00008 0.00000 0.00077 0.00065 1.98214 A2 2.13345 -0.00023 0.00000 -0.00873 -0.00948 2.12397 A3 2.11690 -0.00018 0.00000 -0.00536 -0.00539 2.11151 A4 1.52910 -0.00193 0.00000 -0.03109 -0.03186 1.49724 A5 2.11063 0.00001 0.00000 0.00036 -0.00089 2.10974 A6 2.09635 -0.00007 0.00000 -0.00220 -0.00158 2.09477 A7 2.06167 0.00013 0.00000 0.00312 0.00371 2.06539 A8 2.09386 -0.00009 0.00000 0.01774 0.01705 2.11091 A9 2.07245 0.00001 0.00000 -0.00934 -0.00945 2.06300 A10 1.75025 -0.00043 0.00000 -0.01132 -0.01033 1.73992 A11 2.09937 0.00006 0.00000 -0.00513 -0.00453 2.09484 A12 1.07900 0.00039 0.00000 -0.03788 -0.03800 1.04101 A13 1.71289 -0.00007 0.00000 0.06686 0.06678 1.77967 A14 2.10478 0.00008 0.00000 -0.00307 -0.00341 2.10138 A15 2.11625 0.00013 0.00000 0.01268 0.01283 2.12908 A16 1.75492 -0.00091 0.00000 0.02927 0.02932 1.78424 A17 2.24736 -0.00092 0.00000 0.01929 0.01889 2.26625 A18 1.96723 -0.00005 0.00000 0.00389 0.00362 1.97084 A19 1.77822 0.00060 0.00000 -0.00126 -0.00133 1.77689 A20 1.46453 0.00053 0.00000 0.02055 0.02027 1.48480 A21 1.58153 0.00001 0.00000 -0.06104 -0.06099 1.52054 A22 1.64323 0.00014 0.00000 -0.01401 -0.01397 1.62925 A23 1.91675 -0.00066 0.00000 -0.02641 -0.02572 1.89103 A24 1.99767 -0.00061 0.00000 -0.02271 -0.02290 1.97477 A25 2.11409 -0.00001 0.00000 0.01209 0.01184 2.12594 A26 2.07390 0.00062 0.00000 0.02282 0.02273 2.09663 A27 1.33979 -0.00047 0.00000 0.00843 0.00780 1.34759 A28 1.34210 -0.00042 0.00000 -0.01464 -0.01448 1.32762 A29 2.11956 -0.00016 0.00000 -0.04752 -0.05030 2.06925 A30 2.10723 0.00014 0.00000 0.04775 0.04416 2.15138 A31 2.00676 -0.00026 0.00000 -0.04432 -0.04715 1.95961 A32 1.44358 -0.00093 0.00000 -0.07567 -0.07302 1.37056 D1 -1.41310 0.00027 0.00000 0.01931 0.01910 -1.39401 D2 2.06373 0.00137 0.00000 0.06218 0.06188 2.12562 D3 -0.56734 -0.00053 0.00000 -0.03985 -0.03979 -0.60713 D4 2.75998 -0.00098 0.00000 -0.04825 -0.04818 2.71180 D5 2.93501 0.00062 0.00000 0.00521 0.00508 2.94009 D6 -0.02085 0.00016 0.00000 -0.00320 -0.00330 -0.02416 D7 -0.76366 0.00000 0.00000 -0.04725 -0.04848 -0.81214 D8 -0.02808 -0.00045 0.00000 -0.01072 -0.01100 -0.03908 D9 -2.97039 -0.00031 0.00000 -0.02844 -0.02858 -2.99897 D10 -1.13280 -0.00066 0.00000 0.04094 0.04119 -1.09161 D11 2.93138 -0.00002 0.00000 -0.00302 -0.00329 2.92809 D12 -0.01093 0.00012 0.00000 -0.02075 -0.02087 -0.03180 D13 1.82666 -0.00024 0.00000 0.04864 0.04890 1.87556 D14 -3.01382 0.00049 0.00000 0.04135 0.04149 -2.97233 D15 0.61518 0.00010 0.00000 0.00780 0.00785 0.62302 D16 -1.08174 0.00063 0.00000 0.05905 0.05913 -1.02261 D17 -1.12071 0.00058 0.00000 0.08744 0.08736 -1.03335 D18 -0.07461 0.00034 0.00000 0.05892 0.05888 -0.01573 D19 -2.72880 -0.00005 0.00000 0.02537 0.02524 -2.70356 D20 1.85747 0.00048 0.00000 0.07662 0.07653 1.93400 D21 1.81850 0.00044 0.00000 0.10501 0.10476 1.92326 D22 -1.51826 0.00022 0.00000 -0.00701 -0.00730 -1.52556 D23 2.11074 -0.00017 0.00000 -0.04056 -0.04094 2.06979 D24 0.41382 0.00036 0.00000 0.01070 0.01034 0.42417 D25 0.37485 0.00032 0.00000 0.03909 0.03857 0.41342 D26 1.20362 -0.00027 0.00000 -0.02181 -0.02173 1.18190 D27 -0.86643 -0.00035 0.00000 -0.05102 -0.05134 -0.91777 D28 -2.96232 -0.00040 0.00000 -0.01479 -0.01398 -2.97630 D29 -1.08000 -0.00046 0.00000 -0.06855 -0.06883 -1.14883 D30 1.06124 0.00009 0.00000 -0.05827 -0.05796 1.00328 D31 1.09518 -0.00050 0.00000 -0.06111 -0.06147 1.03370 D32 -3.04676 0.00005 0.00000 -0.05083 -0.05060 -3.09736 D33 3.07407 -0.00048 0.00000 -0.07152 -0.07126 3.00282 D34 -1.06786 0.00007 0.00000 -0.06124 -0.06039 -1.12825 D35 -0.96790 0.00010 0.00000 0.01677 0.01715 -0.95074 D36 -2.08130 -0.00035 0.00000 0.01799 0.01918 -2.06212 D37 1.52610 -0.00051 0.00000 -0.01484 -0.01301 1.51309 D38 0.47586 0.00063 0.00000 0.00057 -0.00068 0.47517 D39 2.05868 0.00113 0.00000 0.00394 0.00292 2.06160 D40 -1.53723 0.00111 0.00000 0.03326 0.03167 -1.50555 D41 -1.89968 0.00038 0.00000 -0.01470 -0.01446 -1.91414 D42 1.59191 0.00139 0.00000 0.14417 0.14449 1.73639 D43 2.61743 0.00029 0.00000 -0.01569 -0.01544 2.60199 D44 -0.17417 0.00130 0.00000 0.14317 0.14350 -0.03067 D45 -0.03865 0.00045 0.00000 -0.03807 -0.03791 -0.07655 D46 -2.83025 0.00146 0.00000 0.12080 0.12104 -2.70921 D47 -1.60162 -0.00084 0.00000 -0.07186 -0.07329 -1.67492 D48 1.86858 0.00009 0.00000 0.07940 0.07889 1.94747 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.166402 0.001800 NO RMS Displacement 0.038787 0.001200 NO Predicted change in Energy=-7.759977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727320 -1.443265 -0.297929 2 1 0 -0.342686 -2.447221 -0.438125 3 1 0 -1.806888 -1.388467 -0.309438 4 6 0 0.042821 -0.329354 -0.558502 5 6 0 1.428072 -0.334933 -0.310618 6 6 0 2.048370 -1.443193 0.244750 7 1 0 -0.435469 0.619623 -0.802580 8 1 0 1.971698 0.605583 -0.402555 9 1 0 3.078034 -1.386314 0.576381 10 1 0 1.734691 -2.457718 0.008831 11 6 0 1.032141 -1.660086 2.046771 12 1 0 1.660365 -2.509471 2.288040 13 1 0 1.409260 -0.723645 2.445352 14 6 0 -0.315095 -1.804889 1.771979 15 1 0 -0.987929 -0.992751 2.030729 16 1 0 -0.812175 -2.753545 1.752740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084217 0.000000 3 H 1.081019 1.811466 0.000000 4 C 1.379063 2.156031 2.145968 0.000000 5 C 2.423690 2.759275 3.402190 1.407266 0.000000 6 C 2.828242 2.681704 3.895270 2.430653 1.386161 7 H 2.143679 3.089817 2.481211 1.090364 2.150811 8 H 3.390195 3.831090 4.273478 2.149184 1.090207 9 H 3.904917 3.722374 4.964588 3.408466 2.148149 10 H 2.680432 2.124941 3.713135 2.777449 2.168473 11 C 2.939444 2.946937 3.699403 3.088211 2.733143 12 H 3.677645 3.383499 4.474973 3.933467 3.396410 13 H 3.550833 3.788729 4.286544 3.323516 2.783312 14 C 2.141312 2.301719 2.594445 2.781447 3.088140 15 H 2.386111 2.937186 2.510710 2.864726 3.428074 16 H 2.435010 2.261447 2.665608 3.456813 3.889194 6 7 8 9 10 6 C 0.000000 7 H 3.394343 0.000000 8 H 2.149968 2.440219 0.000000 9 H 1.083246 4.274344 2.479909 0.000000 10 H 1.087802 3.852014 3.099874 1.809582 0.000000 11 C 2.080154 3.933161 3.466298 2.534300 2.298476 12 H 2.337206 4.871928 4.127928 2.490190 2.281008 13 H 2.401845 3.969441 3.192767 2.591716 3.008247 14 C 2.837114 3.538517 3.970943 3.621876 2.781456 15 H 3.551299 3.306449 4.151498 4.336136 3.694165 16 H 3.489093 4.248509 4.866105 4.287991 3.100848 11 12 13 14 15 11 C 0.000000 12 H 1.083666 0.000000 13 H 1.085360 1.810242 0.000000 14 C 1.382578 2.159907 2.143809 0.000000 15 H 2.127504 3.062696 2.447620 1.085921 0.000000 16 H 2.164165 2.541569 3.087876 1.071171 1.791246 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 -0.606516 1.366868 0.458845 2 1 0 -0.234455 1.094338 1.440081 3 1 0 -0.642962 2.434236 0.291515 4 6 0 -1.382131 0.504487 -0.287167 5 6 0 -1.164331 -0.885102 -0.242402 6 6 0 -0.135615 -1.421304 0.516330 7 1 0 -2.061550 0.897767 -1.043878 8 1 0 -1.707681 -1.514725 -0.947312 9 1 0 0.124509 -2.468861 0.424786 10 1 0 0.158687 -0.993670 1.472274 11 6 0 1.540174 -0.494067 -0.295459 12 1 0 2.168039 -1.046160 0.393968 13 1 0 1.425866 -0.986210 -1.256050 14 6 0 1.372972 0.874507 -0.192635 15 1 0 1.198688 1.445812 -1.099531 16 1 0 1.823538 1.465139 0.579085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454210 3.8008250 2.4152291 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 143.7940107077 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998777 -0.002149 -0.002412 0.049343 Ang= -5.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.114059380161 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 0.000116860 -0.004388020 0.004735425 2 1 0.000156168 -0.000550393 -0.000812453 3 1 -0.000142622 -0.000140148 0.000009699 4 6 0.001079458 0.000994890 0.001620749 5 6 0.000354913 -0.001305727 0.002220207 6 6 -0.001084728 -0.000312757 0.001672016 7 1 0.000031491 -0.000021876 0.000013098 8 1 0.000225618 -0.000401508 0.000525782 9 1 -0.000179306 0.000241482 -0.000219970 10 1 0.000088936 0.001253933 -0.001380089 11 6 0.005169727 -0.000363834 -0.004979795 12 1 -0.001011320 -0.000880110 -0.000567647 13 1 -0.000160706 0.000041160 -0.000768037 14 6 -0.004632499 0.010240098 0.003374792 15 1 -0.000955922 0.000987726 -0.002775375 16 1 0.000943932 -0.005394917 -0.002668402 ------------------------------------------------------------------- Cartesian Forces: Max 0.010240098 RMS 0.002505234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006106615 RMS 0.001637978 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04124 -0.00012 0.00642 0.00965 0.01209 Eigenvalues --- 0.01493 0.01567 0.01724 0.01891 0.02152 Eigenvalues --- 0.02154 0.02436 0.02713 0.03135 0.03655 Eigenvalues --- 0.03829 0.03997 0.04529 0.05521 0.06089 Eigenvalues --- 0.07309 0.08068 0.08196 0.08882 0.10232 Eigenvalues --- 0.11175 0.12483 0.19559 0.21461 0.23262 Eigenvalues --- 0.24554 0.25283 0.25939 0.26725 0.27272 Eigenvalues --- 0.27526 0.27669 0.28156 0.36182 0.60919 Eigenvalues --- 0.69299 0.77397 Eigenvectors required to have negative eigenvalues: R12 D43 D3 D2 R13 1 -0.44396 -0.26703 -0.25598 0.23535 -0.21406 D15 D36 R4 D46 D4 1 0.19909 -0.19394 -0.18999 0.18249 -0.18110 RFO step: Lambda0=1.538715211D-04 Lambda=-2.80384897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.06664309 RMS(Int)= 0.00429822 Iteration 2 RMS(Cart)= 0.00347190 RMS(Int)= 0.00138711 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00138709 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04887 -0.00114 0.00000 -0.00576 -0.00575 2.04312 R2 2.04283 0.00014 0.00000 0.00337 0.00337 2.04620 R3 2.60605 0.00337 0.00000 0.01237 0.01297 2.61902 R4 4.27352 -0.00334 0.00000 0.01374 0.01476 4.28828 R5 2.65935 -0.00021 0.00000 0.01078 0.01090 2.67024 R6 2.06049 -0.00004 0.00000 -0.00252 -0.00252 2.05797 R7 2.61946 -0.00250 0.00000 -0.00805 -0.00791 2.61156 R8 2.06019 -0.00028 0.00000 -0.00096 -0.00096 2.05923 R9 5.25970 -0.00376 0.00000 0.16720 0.16726 5.42696 R10 2.04704 -0.00023 0.00000 -0.00306 -0.00306 2.04398 R11 2.05565 -0.00127 0.00000 -0.00611 -0.00571 2.04994 R12 3.93092 -0.00169 0.00000 0.08530 0.08137 4.01229 R13 4.41668 -0.00078 0.00000 0.01807 0.01715 4.43382 R14 4.31048 0.00081 0.00000 -0.13497 -0.13353 4.17695 R15 2.04783 0.00042 0.00000 0.00227 0.00340 2.05123 R16 2.05103 -0.00041 0.00000 -0.00515 -0.00285 2.04818 R17 2.61269 0.00246 0.00000 -0.00513 -0.00524 2.60745 R18 2.05209 0.00067 0.00000 -0.00557 -0.00557 2.04652 R19 2.02422 0.00535 0.00000 0.02430 0.02393 2.04815 A1 1.98214 0.00027 0.00000 -0.00703 -0.00721 1.97493 A2 2.12397 -0.00085 0.00000 -0.00165 -0.00315 2.12082 A3 2.11151 0.00010 0.00000 -0.01232 -0.01244 2.09907 A4 1.49724 -0.00562 0.00000 -0.08926 -0.08625 1.41099 A5 2.10974 -0.00005 0.00000 -0.00766 -0.00893 2.10081 A6 2.09477 0.00022 0.00000 -0.00368 -0.00329 2.09148 A7 2.06539 -0.00004 0.00000 0.00676 0.00717 2.07256 A8 2.11091 -0.00265 0.00000 -0.01181 -0.01290 2.09802 A9 2.06300 0.00225 0.00000 0.00951 0.00991 2.07291 A10 1.73992 -0.00183 0.00000 0.00283 0.00061 1.74052 A11 2.09484 0.00033 0.00000 0.00502 0.00549 2.10033 A12 1.04101 0.00137 0.00000 -0.03813 -0.03894 1.00207 A13 1.77967 -0.00076 0.00000 0.04500 0.04652 1.82619 A14 2.10138 0.00073 0.00000 0.02288 0.02366 2.12504 A15 2.12908 -0.00094 0.00000 -0.01718 -0.01806 2.11102 A16 1.78424 -0.00161 0.00000 0.00471 0.00496 1.78920 A17 2.26625 -0.00139 0.00000 0.00458 -0.00171 2.26454 A18 1.97084 0.00024 0.00000 0.01195 0.01153 1.98237 A19 1.77689 0.00036 0.00000 -0.02598 -0.02711 1.74978 A20 1.48480 0.00057 0.00000 0.02626 0.02765 1.51245 A21 1.52054 0.00124 0.00000 -0.02444 -0.02471 1.49583 A22 1.62925 0.00117 0.00000 -0.01599 -0.01508 1.61418 A23 1.89103 -0.00061 0.00000 0.04398 0.04078 1.93181 A24 1.97477 0.00085 0.00000 0.02440 0.02373 1.99849 A25 2.12594 -0.00038 0.00000 -0.01424 -0.01335 2.11259 A26 2.09663 -0.00073 0.00000 -0.00851 -0.00799 2.08864 A27 1.34759 -0.00028 0.00000 0.07389 0.07173 1.41931 A28 1.32762 -0.00135 0.00000 -0.03731 -0.03888 1.28874 A29 2.06925 0.00450 0.00000 0.04758 0.04741 2.11666 A30 2.15138 -0.00611 0.00000 -0.06458 -0.06324 2.08814 A31 1.95961 0.00180 0.00000 0.02300 0.02250 1.98211 A32 1.37056 0.00016 0.00000 0.01577 0.01711 1.38767 D1 -1.39401 0.00112 0.00000 0.04485 0.04476 -1.34925 D2 2.12562 0.00242 0.00000 0.10555 0.10552 2.23113 D3 -0.60713 -0.00040 0.00000 -0.08971 -0.08978 -0.69691 D4 2.71180 -0.00126 0.00000 -0.06011 -0.06002 2.65179 D5 2.94009 0.00098 0.00000 -0.02593 -0.02609 2.91401 D6 -0.02416 0.00012 0.00000 0.00366 0.00367 -0.02049 D7 -0.81214 0.00259 0.00000 -0.00550 -0.00430 -0.81644 D8 -0.03908 -0.00107 0.00000 0.05138 0.05092 0.01184 D9 -2.99897 -0.00075 0.00000 0.03382 0.03394 -2.96503 D10 -1.09161 -0.00198 0.00000 0.09279 0.09420 -0.99741 D11 2.92809 -0.00020 0.00000 0.02127 0.02047 2.94855 D12 -0.03180 0.00012 0.00000 0.00371 0.00348 -0.02832 D13 1.87556 -0.00111 0.00000 0.06268 0.06374 1.93930 D14 -2.97233 0.00004 0.00000 0.05356 0.05453 -2.91780 D15 0.62302 -0.00010 0.00000 0.00410 0.00396 0.62699 D16 -1.02261 -0.00032 0.00000 0.03515 0.03513 -0.98747 D17 -1.03335 0.00044 0.00000 0.12591 0.12592 -0.90744 D18 -0.01573 -0.00009 0.00000 0.07186 0.07220 0.05647 D19 -2.70356 -0.00023 0.00000 0.02240 0.02163 -2.68193 D20 1.93400 -0.00045 0.00000 0.05345 0.05280 1.98680 D21 1.92326 0.00031 0.00000 0.14421 0.14358 2.06684 D22 -1.52556 0.00027 0.00000 0.03939 0.03794 -1.48762 D23 2.06979 0.00013 0.00000 -0.01007 -0.01263 2.05717 D24 0.42417 -0.00009 0.00000 0.02098 0.01855 0.44271 D25 0.41342 0.00067 0.00000 0.11174 0.10933 0.52275 D26 1.18190 -0.00257 0.00000 -0.11306 -0.11343 1.06847 D27 -0.91777 -0.00034 0.00000 -0.10313 -0.10388 -1.02165 D28 -2.97630 -0.00105 0.00000 -0.08689 -0.08595 -3.06226 D29 -1.14883 -0.00036 0.00000 -0.12805 -0.12873 -1.27756 D30 1.00328 -0.00082 0.00000 -0.13165 -0.13246 0.87082 D31 1.03370 -0.00007 0.00000 -0.11163 -0.11187 0.92183 D32 -3.09736 -0.00053 0.00000 -0.11522 -0.11561 3.07021 D33 3.00282 0.00045 0.00000 -0.10530 -0.10510 2.89772 D34 -1.12825 -0.00001 0.00000 -0.10889 -0.10883 -1.23708 D35 -0.95074 0.00090 0.00000 0.07800 0.08155 -0.86919 D36 -2.06212 -0.00098 0.00000 0.06139 0.06321 -1.99891 D37 1.51309 -0.00019 0.00000 0.05882 0.05880 1.57189 D38 0.47517 0.00031 0.00000 0.01588 0.01212 0.48729 D39 2.06160 0.00118 0.00000 -0.02438 -0.02698 2.03462 D40 -1.50555 0.00050 0.00000 -0.02362 -0.02426 -1.52981 D41 -1.91414 0.00137 0.00000 0.07568 0.07602 -1.83812 D42 1.73639 0.00029 0.00000 0.05380 0.05378 1.79017 D43 2.60199 0.00160 0.00000 0.09214 0.09314 2.69512 D44 -0.03067 0.00052 0.00000 0.07026 0.07089 0.04022 D45 -0.07655 0.00206 0.00000 0.08169 0.08102 0.00446 D46 -2.70921 0.00098 0.00000 0.05981 0.05877 -2.65044 D47 -1.67492 0.00276 0.00000 0.09630 0.09733 -1.57759 D48 1.94747 0.00086 0.00000 0.06725 0.06781 2.01527 Item Value Threshold Converged? Maximum Force 0.006107 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.229576 0.001800 NO RMS Displacement 0.066482 0.001200 NO Predicted change in Energy=-1.661039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685348 -1.483816 -0.250074 2 1 0 -0.294656 -2.478095 -0.416523 3 1 0 -1.767500 -1.447732 -0.239997 4 6 0 0.048308 -0.353542 -0.574145 5 6 0 1.438798 -0.309229 -0.326692 6 6 0 2.081357 -1.399583 0.228380 7 1 0 -0.466392 0.569144 -0.838197 8 1 0 1.960433 0.641539 -0.433355 9 1 0 3.088808 -1.330136 0.615857 10 1 0 1.782091 -2.411363 -0.023587 11 6 0 1.002491 -1.700183 2.032187 12 1 0 1.566777 -2.617660 2.166554 13 1 0 1.445596 -0.827572 2.497957 14 6 0 -0.355385 -1.729156 1.788893 15 1 0 -0.991476 -0.892733 2.050831 16 1 0 -0.876009 -2.679528 1.767738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081173 0.000000 3 H 1.082800 1.806122 0.000000 4 C 1.385926 2.157822 2.146174 0.000000 5 C 2.428481 2.777934 3.403535 1.413033 0.000000 6 C 2.809033 2.687848 3.877549 2.423125 1.381976 7 H 2.146736 3.081066 2.473563 1.089031 2.159381 8 H 3.398659 3.849393 4.277841 2.160146 1.089697 9 H 3.875268 3.719065 4.932548 3.408002 2.157123 10 H 2.645731 2.114647 3.684428 2.746588 2.151439 11 C 2.846810 2.878179 3.591573 3.084943 2.772982 12 H 3.492528 3.186957 4.275233 3.865670 3.400222 13 H 3.538820 3.774505 4.266728 3.408068 2.871823 14 C 2.080013 2.329905 2.487903 2.763916 3.116246 15 H 2.395257 3.014426 2.481557 2.874435 3.449540 16 H 2.353220 2.269260 2.518546 3.427679 3.919603 6 7 8 9 10 6 C 0.000000 7 H 3.391828 0.000000 8 H 2.149115 2.461426 0.000000 9 H 1.081628 4.284972 2.502315 0.000000 10 H 1.084779 3.821346 3.085438 1.812581 0.000000 11 C 2.123212 3.942914 3.532735 2.548655 2.310791 12 H 2.346278 4.828874 4.187705 2.525660 2.210347 13 H 2.425359 4.091019 3.319026 2.548532 2.996632 14 C 2.912307 3.492293 3.990188 3.660287 2.884319 15 H 3.608397 3.280134 4.151980 4.347320 3.781814 16 H 3.571259 4.184800 4.890777 4.343669 3.216559 11 12 13 14 15 11 C 0.000000 12 H 1.085466 0.000000 13 H 1.083851 1.824534 0.000000 14 C 1.379804 2.150994 2.135218 0.000000 15 H 2.151332 3.087624 2.478606 1.082971 0.000000 16 H 2.134903 2.475900 3.058236 1.083837 1.812763 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 -0.172928 1.421609 0.490224 2 1 0 0.075377 1.052827 1.475760 3 1 0 0.106290 2.456977 0.340206 4 6 0 -1.194389 0.858093 -0.258013 5 6 0 -1.382266 -0.542343 -0.269985 6 6 0 -0.556330 -1.361103 0.476553 7 1 0 -1.730771 1.464783 -0.986168 8 1 0 -2.078623 -0.971937 -0.989690 9 1 0 -0.538481 -2.433245 0.334741 10 1 0 -0.186156 -1.045375 1.446106 11 6 0 1.373308 -0.851792 -0.248106 12 1 0 1.786512 -1.468982 0.543459 13 1 0 1.210433 -1.371801 -1.185013 14 6 0 1.548364 0.516863 -0.248046 15 1 0 1.522438 1.087033 -1.168405 16 1 0 2.138419 0.981760 0.533240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4754625 3.7863308 2.4152091 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 143.8202503325 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990878 -0.007201 0.001254 0.134567 Ang= -15.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113880087048 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 -0.003333987 0.000143941 0.005083749 2 1 0.001695677 -0.001829225 0.000402661 3 1 -0.000672297 -0.000003845 -0.002172914 4 6 0.007426419 0.000928112 0.005295700 5 6 -0.007847415 0.000573256 -0.000938966 6 6 -0.002172413 -0.002738391 0.006362077 7 1 0.000622235 0.000098452 -0.000091627 8 1 -0.000695242 -0.000115717 0.000810724 9 1 0.000214209 0.000812533 -0.001862902 10 1 0.000642632 -0.000853290 -0.000738686 11 6 0.010571543 0.002642540 -0.001307863 12 1 -0.001072049 0.000984996 0.001244706 13 1 0.001882956 0.000079607 -0.002016740 14 6 -0.006727457 -0.001355301 -0.008631855 15 1 0.000821327 0.001104247 -0.000940631 16 1 -0.001356141 -0.000471915 -0.000497432 ------------------------------------------------------------------- Cartesian Forces: Max 0.010571543 RMS 0.003272154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008865435 RMS 0.001831963 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04086 -0.00040 0.00639 0.00972 0.01223 Eigenvalues --- 0.01497 0.01571 0.01723 0.01931 0.02154 Eigenvalues --- 0.02252 0.02518 0.02709 0.03196 0.03632 Eigenvalues --- 0.03809 0.04220 0.04544 0.05537 0.06122 Eigenvalues --- 0.07338 0.08016 0.08199 0.08805 0.10386 Eigenvalues --- 0.11125 0.12427 0.19490 0.21465 0.23266 Eigenvalues --- 0.24559 0.25252 0.25960 0.26732 0.27267 Eigenvalues --- 0.27526 0.27669 0.28145 0.36371 0.60494 Eigenvalues --- 0.69162 0.77454 Eigenvectors required to have negative eigenvalues: R12 D3 D2 D43 R13 1 0.42188 0.27212 -0.26102 0.24565 0.20717 D46 D15 D4 D48 R4 1 -0.19736 -0.19722 0.19337 -0.18722 0.18489 RFO step: Lambda0=5.440805333D-04 Lambda=-2.03176400D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.07223252 RMS(Int)= 0.00456336 Iteration 2 RMS(Cart)= 0.00388508 RMS(Int)= 0.00212260 Iteration 3 RMS(Cart)= 0.00001251 RMS(Int)= 0.00212258 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00212258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04312 0.00245 0.00000 0.02800 0.02779 2.07091 R2 2.04620 0.00065 0.00000 -0.00115 -0.00115 2.04504 R3 2.61902 0.00157 0.00000 -0.00680 -0.00691 2.61211 R4 4.28828 -0.00405 0.00000 -0.08441 -0.08430 4.20398 R5 2.67024 -0.00706 0.00000 -0.01934 -0.01932 2.65093 R6 2.05797 -0.00019 0.00000 0.00373 0.00373 2.06170 R7 2.61156 0.00175 0.00000 -0.00373 -0.00350 2.60806 R8 2.05923 -0.00051 0.00000 0.00314 0.00314 2.06236 R9 5.42696 -0.00487 0.00000 0.10500 0.10642 5.53338 R10 2.04398 -0.00042 0.00000 -0.00064 -0.00064 2.04334 R11 2.04994 0.00030 0.00000 -0.00393 -0.00219 2.04775 R12 4.01229 -0.00410 0.00000 0.06102 0.05550 4.06779 R13 4.43382 -0.00067 0.00000 0.06393 0.06104 4.49487 R14 4.17695 0.00067 0.00000 -0.15480 -0.15198 4.02497 R15 2.05123 -0.00087 0.00000 -0.00798 -0.00614 2.04509 R16 2.04818 0.00064 0.00000 -0.00347 0.00061 2.04880 R17 2.60745 0.00887 0.00000 0.00416 0.00412 2.61157 R18 2.04652 0.00014 0.00000 0.00622 0.00622 2.05274 R19 2.04815 0.00189 0.00000 0.01024 0.01038 2.05854 A1 1.97493 0.00111 0.00000 0.02474 0.02395 1.99888 A2 2.12082 -0.00226 0.00000 -0.03896 -0.03837 2.08244 A3 2.09907 0.00017 0.00000 0.00462 0.00483 2.10390 A4 1.41099 -0.00406 0.00000 -0.01076 -0.01095 1.40004 A5 2.10081 0.00254 0.00000 0.02810 0.02704 2.12785 A6 2.09148 -0.00051 0.00000 -0.00440 -0.00432 2.08716 A7 2.07256 -0.00172 0.00000 -0.01597 -0.01597 2.05659 A8 2.09802 0.00006 0.00000 0.03436 0.03474 2.13275 A9 2.07291 -0.00014 0.00000 -0.02038 -0.02071 2.05221 A10 1.74052 -0.00038 0.00000 0.04154 0.04035 1.78087 A11 2.10033 0.00001 0.00000 -0.01467 -0.01487 2.08546 A12 1.00207 0.00065 0.00000 -0.05577 -0.05741 0.94466 A13 1.82619 -0.00060 0.00000 0.01754 0.02009 1.84627 A14 2.12504 -0.00051 0.00000 -0.02746 -0.02704 2.09800 A15 2.11102 0.00070 0.00000 0.02692 0.02602 2.13704 A16 1.78920 -0.00171 0.00000 0.00707 0.00748 1.79668 A17 2.26454 -0.00175 0.00000 -0.01404 -0.01896 2.24558 A18 1.98237 -0.00030 0.00000 0.00749 0.00839 1.99076 A19 1.74978 0.00164 0.00000 0.02401 0.02362 1.77340 A20 1.51245 0.00144 0.00000 0.09439 0.09486 1.60730 A21 1.49583 0.00058 0.00000 -0.04718 -0.04805 1.44778 A22 1.61418 0.00036 0.00000 -0.05911 -0.05768 1.55650 A23 1.93181 -0.00244 0.00000 -0.02236 -0.02570 1.90612 A24 1.99849 -0.00118 0.00000 -0.00680 -0.00734 1.99116 A25 2.11259 -0.00017 0.00000 -0.00321 -0.00384 2.10874 A26 2.08864 0.00143 0.00000 0.04053 0.03976 2.12839 A27 1.41931 -0.00141 0.00000 0.05332 0.04884 1.46815 A28 1.28874 -0.00065 0.00000 -0.01587 -0.01861 1.27013 A29 2.11666 -0.00158 0.00000 -0.03022 -0.02991 2.08676 A30 2.08814 0.00099 0.00000 0.01897 0.01898 2.10712 A31 1.98211 0.00025 0.00000 -0.00208 -0.00232 1.97979 A32 1.38767 -0.00184 0.00000 -0.02538 -0.02838 1.35929 D1 -1.34925 -0.00066 0.00000 -0.03533 -0.03718 -1.38643 D2 2.23113 0.00150 0.00000 -0.01543 -0.01784 2.21329 D3 -0.69691 0.00041 0.00000 0.07413 0.07354 -0.62336 D4 2.65179 -0.00112 0.00000 0.03287 0.03301 2.68480 D5 2.91401 0.00255 0.00000 0.09164 0.09034 3.00434 D6 -0.02049 0.00102 0.00000 0.05038 0.04981 0.02932 D7 -0.81644 0.00000 0.00000 -0.14334 -0.14362 -0.96006 D8 0.01184 -0.00153 0.00000 0.01882 0.01833 0.03018 D9 -2.96503 -0.00102 0.00000 0.02500 0.02563 -2.93940 D10 -0.99741 -0.00206 0.00000 0.06554 0.06795 -0.92945 D11 2.94855 0.00011 0.00000 0.06092 0.05944 3.00799 D12 -0.02832 0.00063 0.00000 0.06711 0.06673 0.03841 D13 1.93930 -0.00041 0.00000 0.10764 0.10906 2.04836 D14 -2.91780 -0.00001 0.00000 0.01388 0.01595 -2.90185 D15 0.62699 0.00036 0.00000 -0.00861 -0.00845 0.61853 D16 -0.98747 0.00054 0.00000 0.03664 0.03832 -0.94915 D17 -0.90744 -0.00007 0.00000 0.12482 0.12307 -0.78437 D18 0.05647 -0.00055 0.00000 0.00715 0.00809 0.06456 D19 -2.68193 -0.00017 0.00000 -0.01534 -0.01631 -2.69824 D20 1.98680 0.00001 0.00000 0.02992 0.03046 2.01726 D21 2.06684 -0.00061 0.00000 0.11810 0.11521 2.18204 D22 -1.48762 -0.00014 0.00000 0.00780 0.00471 -1.48291 D23 2.05717 0.00024 0.00000 -0.01468 -0.01969 2.03748 D24 0.44271 0.00042 0.00000 0.03057 0.02708 0.46979 D25 0.52275 -0.00020 0.00000 0.11875 0.11183 0.63458 D26 1.06847 0.00002 0.00000 -0.11390 -0.11379 0.95468 D27 -1.02165 -0.00019 0.00000 -0.13795 -0.13917 -1.16082 D28 -3.06226 -0.00052 0.00000 -0.11204 -0.11038 3.11055 D29 -1.27756 -0.00034 0.00000 -0.15668 -0.15764 -1.43520 D30 0.87082 0.00070 0.00000 -0.14667 -0.14634 0.72448 D31 0.92183 -0.00089 0.00000 -0.17427 -0.17458 0.74725 D32 3.07021 0.00015 0.00000 -0.16426 -0.16329 2.90693 D33 2.89772 -0.00110 0.00000 -0.17452 -0.17468 2.72304 D34 -1.23708 -0.00007 0.00000 -0.16451 -0.16339 -1.40047 D35 -0.86919 0.00088 0.00000 0.12518 0.13099 -0.73820 D36 -1.99891 -0.00136 0.00000 0.10819 0.11214 -1.88677 D37 1.57189 -0.00190 0.00000 0.02397 0.02627 1.59816 D38 0.48729 0.00119 0.00000 0.01567 0.00940 0.49669 D39 2.03462 0.00329 0.00000 -0.00361 -0.00814 2.02648 D40 -1.52981 0.00340 0.00000 0.06794 0.06706 -1.46276 D41 -1.83812 0.00111 0.00000 0.09222 0.09278 -1.74534 D42 1.79017 0.00182 0.00000 0.12412 0.12358 1.91374 D43 2.69512 0.00057 0.00000 0.09998 0.10214 2.79726 D44 0.04022 0.00128 0.00000 0.13188 0.13294 0.17316 D45 0.00446 0.00066 0.00000 0.02355 0.02181 0.02628 D46 -2.65044 0.00137 0.00000 0.05545 0.05261 -2.59782 D47 -1.57759 -0.00123 0.00000 0.02088 0.02272 -1.55487 D48 2.01527 -0.00006 0.00000 0.05855 0.05959 2.07486 Item Value Threshold Converged? Maximum Force 0.008865 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.249850 0.001800 NO RMS Displacement 0.072593 0.001200 NO Predicted change in Energy=-9.224661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721071 -1.493700 -0.239604 2 1 0 -0.273014 -2.489185 -0.335530 3 1 0 -1.799755 -1.476432 -0.324914 4 6 0 0.027668 -0.379809 -0.570223 5 6 0 1.406226 -0.311725 -0.319593 6 6 0 2.104934 -1.362765 0.238854 7 1 0 -0.476946 0.531864 -0.893495 8 1 0 1.891917 0.659726 -0.426573 9 1 0 3.104315 -1.209154 0.622032 10 1 0 1.869071 -2.397989 0.022251 11 6 0 1.005855 -1.766767 2.045072 12 1 0 1.508204 -2.723975 2.095913 13 1 0 1.541016 -0.959787 2.532745 14 6 0 -0.348345 -1.690973 1.779980 15 1 0 -0.896319 -0.790619 2.042761 16 1 0 -0.965865 -2.588356 1.776149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095877 0.000000 3 H 1.082190 1.832135 0.000000 4 C 1.382270 2.143585 2.145281 0.000000 5 C 2.434924 2.749806 3.410995 1.402809 0.000000 6 C 2.869211 2.693209 3.946816 2.436359 1.380124 7 H 2.142447 3.078904 2.471105 1.091004 2.141809 8 H 3.391152 3.822415 4.266374 2.139321 1.091356 9 H 3.931534 3.736543 5.001804 3.402212 2.139052 10 H 2.755928 2.173673 3.798693 2.795503 2.164158 11 C 2.876905 2.797260 3.684097 3.117734 2.805189 12 H 3.455124 3.023207 4.284782 3.846476 3.415263 13 H 3.617736 3.722467 4.426498 3.500715 2.928137 14 C 2.063143 2.262343 2.565773 2.717349 3.064156 15 H 2.394624 2.988294 2.625342 2.801821 3.333433 16 H 2.306828 2.224649 2.519168 3.371979 3.898974 6 7 8 9 10 6 C 0.000000 7 H 3.396755 0.000000 8 H 2.139776 2.417825 0.000000 9 H 1.081288 4.260681 2.462153 0.000000 10 H 1.083621 3.863473 3.090564 1.816285 0.000000 11 C 2.152584 4.014671 3.575193 2.596056 2.288097 12 H 2.378581 4.845397 4.237877 2.648504 2.129921 13 H 2.396316 4.246918 3.391683 2.481313 2.911808 14 C 2.915711 3.479226 3.925995 3.673399 2.916576 15 H 3.548092 3.247527 3.996920 4.265996 3.783316 16 H 3.646252 4.135434 4.854785 4.449781 3.339051 11 12 13 14 15 11 C 0.000000 12 H 1.082214 0.000000 13 H 1.084176 1.817762 0.000000 14 C 1.381983 2.147948 2.161244 0.000000 15 H 2.138022 3.085843 2.491848 1.086263 0.000000 16 H 2.152907 2.498331 3.083687 1.089330 1.818729 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 -0.289407 1.427792 0.488328 2 1 0 0.048783 1.015576 1.445747 3 1 0 -0.182157 2.500881 0.398249 4 6 0 -1.257479 0.755490 -0.233832 5 6 0 -1.319506 -0.645580 -0.265912 6 6 0 -0.442206 -1.437053 0.447289 7 1 0 -1.899480 1.309659 -0.920143 8 1 0 -1.980749 -1.105401 -1.002378 9 1 0 -0.368389 -2.494802 0.235386 10 1 0 -0.067156 -1.154894 1.423998 11 6 0 1.483736 -0.729464 -0.203618 12 1 0 1.917808 -1.225195 0.654880 13 1 0 1.400514 -1.358668 -1.082603 14 6 0 1.457303 0.649782 -0.286437 15 1 0 1.325652 1.126168 -1.253749 16 1 0 2.010522 1.260875 0.425710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4131440 3.8222581 2.3935312 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 143.7125016251 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998959 0.000442 -0.001738 -0.045576 Ang= 5.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.114748667372 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0055 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 0.007514807 -0.007289624 -0.000163364 2 1 -0.003891056 0.001857146 -0.001258911 3 1 0.000604236 -0.000699274 0.002267590 4 6 -0.003624137 0.003473877 -0.001144273 5 6 0.003352150 0.000555987 0.002582735 6 6 -0.002810560 -0.001450938 0.003084154 7 1 -0.000509954 0.000487888 0.000916701 8 1 0.000470289 0.000280731 0.000535078 9 1 0.000742423 -0.001042667 -0.000772384 10 1 0.000162658 0.000277241 -0.001860588 11 6 0.005123450 0.002071862 -0.005798941 12 1 -0.000587114 -0.000466744 0.002513344 13 1 -0.001610353 -0.000041687 -0.001838559 14 6 -0.006496751 0.000737063 0.002234455 15 1 -0.000149935 -0.000156868 -0.001193382 16 1 0.001709847 0.001406007 -0.000103654 ------------------------------------------------------------------- Cartesian Forces: Max 0.007514807 RMS 0.002657255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005121025 RMS 0.001475185 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04016 -0.00035 0.00672 0.01073 0.01211 Eigenvalues --- 0.01498 0.01577 0.01737 0.01943 0.02177 Eigenvalues --- 0.02279 0.02558 0.02764 0.03231 0.03626 Eigenvalues --- 0.03786 0.04263 0.04557 0.05581 0.06129 Eigenvalues --- 0.07378 0.08038 0.08347 0.08876 0.10406 Eigenvalues --- 0.11218 0.12691 0.19302 0.21382 0.23110 Eigenvalues --- 0.24438 0.25156 0.25976 0.26764 0.27277 Eigenvalues --- 0.27528 0.27666 0.28265 0.36419 0.59896 Eigenvalues --- 0.69157 0.77376 Eigenvectors required to have negative eigenvalues: R12 D3 D2 D43 D46 1 -0.41502 -0.26592 0.25662 -0.24088 0.20215 D15 R13 R4 D48 D4 1 0.20067 -0.19907 -0.19319 0.19241 -0.18577 RFO step: Lambda0=1.326442459D-04 Lambda=-2.39464670D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.06467061 RMS(Int)= 0.00420972 Iteration 2 RMS(Cart)= 0.00333836 RMS(Int)= 0.00188795 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00188794 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00188794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07091 -0.00512 0.00000 -0.00531 -0.00559 2.06531 R2 2.04504 -0.00079 0.00000 -0.00188 -0.00188 2.04317 R3 2.61211 0.00285 0.00000 -0.00252 -0.00240 2.60972 R4 4.20398 -0.00038 0.00000 -0.02572 -0.02505 4.17893 R5 2.65093 0.00229 0.00000 0.00693 0.00700 2.65793 R6 2.06170 0.00037 0.00000 -0.00053 -0.00053 2.06117 R7 2.60806 0.00053 0.00000 -0.00144 -0.00091 2.60715 R8 2.06236 0.00041 0.00000 -0.00226 -0.00226 2.06011 R9 5.53338 -0.00340 0.00000 -0.16013 -0.15963 5.37375 R10 2.04334 0.00026 0.00000 0.00081 0.00081 2.04415 R11 2.04775 0.00017 0.00000 0.00038 0.00132 2.04906 R12 4.06779 -0.00171 0.00000 -0.05994 -0.06455 4.00325 R13 4.49487 -0.00030 0.00000 -0.04698 -0.04897 4.44589 R14 4.02497 0.00139 0.00000 0.16764 0.16987 4.19483 R15 2.04509 0.00044 0.00000 -0.00050 0.00046 2.04555 R16 2.04880 -0.00093 0.00000 -0.00386 -0.00028 2.04851 R17 2.61157 0.00224 0.00000 -0.00019 -0.00025 2.61131 R18 2.05274 -0.00034 0.00000 -0.00356 -0.00356 2.04918 R19 2.05854 -0.00243 0.00000 -0.00391 -0.00386 2.05468 A1 1.99888 -0.00249 0.00000 -0.00231 -0.00293 1.99595 A2 2.08244 0.00372 0.00000 0.01443 0.01449 2.09693 A3 2.10390 -0.00084 0.00000 0.00479 0.00489 2.10879 A4 1.40004 -0.00447 0.00000 0.05705 0.05741 1.45745 A5 2.12785 -0.00272 0.00000 -0.00251 -0.00380 2.12405 A6 2.08716 0.00138 0.00000 0.00207 0.00260 2.08976 A7 2.05659 0.00136 0.00000 0.00080 0.00141 2.05800 A8 2.13275 -0.00258 0.00000 -0.01396 -0.01466 2.11809 A9 2.05221 0.00210 0.00000 0.00885 0.00869 2.06089 A10 1.78087 -0.00170 0.00000 -0.01321 -0.01479 1.76608 A11 2.08546 0.00041 0.00000 0.00536 0.00608 2.09154 A12 0.94466 0.00064 0.00000 0.06216 0.06134 1.00600 A13 1.84627 -0.00040 0.00000 -0.05026 -0.04840 1.79788 A14 2.09800 0.00029 0.00000 0.00707 0.00791 2.10590 A15 2.13704 -0.00002 0.00000 -0.01233 -0.01342 2.12361 A16 1.79668 -0.00103 0.00000 -0.01861 -0.01848 1.77820 A17 2.24558 -0.00080 0.00000 0.01114 0.00538 2.25096 A18 1.99076 -0.00036 0.00000 -0.00625 -0.00606 1.98470 A19 1.77340 0.00045 0.00000 -0.00506 -0.00559 1.76782 A20 1.60730 0.00012 0.00000 -0.07054 -0.06987 1.53743 A21 1.44778 0.00086 0.00000 0.05698 0.05616 1.50394 A22 1.55650 0.00028 0.00000 0.04035 0.04200 1.59850 A23 1.90612 0.00042 0.00000 0.00627 0.00194 1.90805 A24 1.99116 0.00015 0.00000 0.00089 0.00036 1.99151 A25 2.10874 -0.00048 0.00000 0.00514 0.00491 2.11365 A26 2.12839 -0.00009 0.00000 -0.02320 -0.02281 2.10558 A27 1.46815 -0.00063 0.00000 -0.04835 -0.05253 1.41563 A28 1.27013 0.00003 0.00000 0.02902 0.02691 1.29704 A29 2.08676 0.00239 0.00000 0.01367 0.01342 2.10018 A30 2.10712 -0.00267 0.00000 -0.00055 -0.00013 2.10699 A31 1.97979 0.00039 0.00000 0.00849 0.00772 1.98751 A32 1.35929 0.00050 0.00000 0.03418 0.03221 1.39150 D1 -1.38643 0.00287 0.00000 -0.01395 -0.01542 -1.40186 D2 2.21329 0.00233 0.00000 -0.05195 -0.05431 2.15898 D3 -0.62336 -0.00055 0.00000 0.02174 0.02142 -0.60194 D4 2.68480 -0.00078 0.00000 0.01905 0.01974 2.70454 D5 3.00434 -0.00079 0.00000 -0.01692 -0.01817 2.98617 D6 0.02932 -0.00103 0.00000 -0.01962 -0.01985 0.00947 D7 -0.96006 0.00259 0.00000 0.07970 0.08025 -0.87981 D8 0.03018 -0.00166 0.00000 -0.01790 -0.01791 0.01227 D9 -2.93940 -0.00120 0.00000 -0.02022 -0.01927 -2.95868 D10 -0.92945 -0.00184 0.00000 -0.08656 -0.08410 -1.01355 D11 3.00799 -0.00142 0.00000 -0.01513 -0.01614 2.99185 D12 0.03841 -0.00096 0.00000 -0.01745 -0.01750 0.02091 D13 2.04836 -0.00160 0.00000 -0.08378 -0.08233 1.96603 D14 -2.90185 -0.00032 0.00000 -0.04202 -0.04023 -2.94208 D15 0.61853 0.00003 0.00000 -0.00422 -0.00403 0.61450 D16 -0.94915 -0.00035 0.00000 -0.05835 -0.05678 -1.00593 D17 -0.78437 -0.00067 0.00000 -0.14218 -0.14280 -0.92717 D18 0.06456 -0.00064 0.00000 -0.03938 -0.03865 0.02591 D19 -2.69824 -0.00029 0.00000 -0.00157 -0.00245 -2.70069 D20 2.01726 -0.00067 0.00000 -0.05570 -0.05520 1.96206 D21 2.18204 -0.00099 0.00000 -0.13953 -0.14122 2.04082 D22 -1.48291 -0.00016 0.00000 -0.00305 -0.00577 -1.48868 D23 2.03748 0.00019 0.00000 0.03476 0.03043 2.06790 D24 0.46979 -0.00019 0.00000 -0.01938 -0.02232 0.44747 D25 0.63458 -0.00050 0.00000 -0.10321 -0.10834 0.52624 D26 0.95468 -0.00186 0.00000 0.10855 0.10857 1.06326 D27 -1.16082 0.00027 0.00000 0.12825 0.12662 -1.03420 D28 3.11055 -0.00049 0.00000 0.08993 0.09178 -3.08085 D29 -1.43520 0.00058 0.00000 0.15276 0.15124 -1.28396 D30 0.72448 0.00068 0.00000 0.14557 0.14473 0.86921 D31 0.74725 0.00066 0.00000 0.15076 0.15022 0.89747 D32 2.90693 0.00077 0.00000 0.14356 0.14371 3.05064 D33 2.72304 0.00042 0.00000 0.15431 0.15421 2.87724 D34 -1.40047 0.00052 0.00000 0.14712 0.14770 -1.25277 D35 -0.73820 0.00021 0.00000 -0.11828 -0.11229 -0.85049 D36 -1.88677 -0.00063 0.00000 -0.09752 -0.09438 -1.98115 D37 1.59816 0.00066 0.00000 -0.04104 -0.04024 1.55792 D38 0.49669 0.00052 0.00000 0.00153 -0.00402 0.49267 D39 2.02648 0.00125 0.00000 0.02350 0.01965 2.04614 D40 -1.46276 -0.00014 0.00000 -0.02740 -0.02816 -1.49091 D41 -1.74534 0.00102 0.00000 -0.07614 -0.07599 -1.82133 D42 1.91374 0.00064 0.00000 -0.12605 -0.12709 1.78666 D43 2.79726 0.00026 0.00000 -0.08713 -0.08514 2.71213 D44 0.17316 -0.00012 0.00000 -0.13704 -0.13624 0.03693 D45 0.02628 0.00162 0.00000 -0.03151 -0.03255 -0.00627 D46 -2.59782 0.00124 0.00000 -0.08142 -0.08365 -2.68147 D47 -1.55487 0.00252 0.00000 -0.03631 -0.03424 -1.58911 D48 2.07486 0.00153 0.00000 -0.08502 -0.08404 1.99082 Item Value Threshold Converged? Maximum Force 0.005121 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.244877 0.001800 NO RMS Displacement 0.064655 0.001200 NO Predicted change in Energy=-1.400886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727486 -1.473330 -0.265233 2 1 0 -0.300876 -2.473729 -0.373278 3 1 0 -1.806211 -1.439169 -0.329823 4 6 0 0.034533 -0.359185 -0.557082 5 6 0 1.417716 -0.322982 -0.304540 6 6 0 2.077769 -1.408026 0.234368 7 1 0 -0.455908 0.570565 -0.848130 8 1 0 1.930410 0.635117 -0.391976 9 1 0 3.093437 -1.312834 0.594189 10 1 0 1.795919 -2.425713 -0.011841 11 6 0 1.021875 -1.704856 2.046745 12 1 0 1.582410 -2.619865 2.189131 13 1 0 1.481367 -0.830204 2.492800 14 6 0 -0.334930 -1.732095 1.786276 15 1 0 -0.956868 -0.878322 2.031511 16 1 0 -0.875267 -2.675021 1.752710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092917 0.000000 3 H 1.081197 1.827084 0.000000 4 C 1.381002 2.148855 2.146241 0.000000 5 C 2.434489 2.753906 3.411777 1.406515 0.000000 6 C 2.850144 2.676361 3.924868 2.429254 1.379643 7 H 2.142669 3.085003 2.476085 1.090723 2.145783 8 H 3.395000 3.826736 4.274210 2.147149 1.090162 9 H 3.919670 3.715512 4.987616 3.404668 2.143726 10 H 2.709024 2.128260 3.748296 2.769532 2.156430 11 C 2.908455 2.863100 3.703611 3.092829 2.755868 12 H 3.560065 3.183404 4.384281 3.879211 3.394288 13 H 3.591572 3.753926 4.375638 3.408367 2.843666 14 C 2.104697 2.283605 2.593906 2.740932 3.070648 15 H 2.383629 2.959503 2.571349 2.820141 3.377009 16 H 2.353295 2.211395 2.594404 3.394991 3.875840 6 7 8 9 10 6 C 0.000000 7 H 3.392071 0.000000 8 H 2.142068 2.430382 0.000000 9 H 1.081718 4.269113 2.473796 0.000000 10 H 1.084318 3.840285 3.087276 1.813649 0.000000 11 C 2.118427 3.967579 3.499754 2.560267 2.314424 12 H 2.352665 4.853714 4.168708 2.556437 2.219811 13 H 2.406260 4.108162 3.266610 2.537011 2.986271 14 C 2.886963 3.500996 3.934494 3.653840 2.873125 15 H 3.566418 3.262295 4.062040 4.319684 3.761322 16 H 3.554020 4.180198 4.840301 4.352968 3.211079 11 12 13 14 15 11 C 0.000000 12 H 1.082457 0.000000 13 H 1.084027 1.818051 0.000000 14 C 1.381848 2.150957 2.147444 0.000000 15 H 2.144485 3.083139 2.481953 1.084379 0.000000 16 H 2.151005 2.496734 3.082986 1.087290 1.820032 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 -0.446076 1.408649 0.478266 2 1 0 -0.083900 1.052340 1.445913 3 1 0 -0.422245 2.483242 0.361349 4 6 0 -1.316734 0.635212 -0.263971 5 6 0 -1.239967 -0.769206 -0.265659 6 6 0 -0.297258 -1.437591 0.487981 7 1 0 -1.983557 1.111022 -0.984129 8 1 0 -1.834449 -1.314737 -0.998762 9 1 0 -0.123907 -2.495408 0.342777 10 1 0 0.017354 -1.073466 1.459669 11 6 0 1.511589 -0.616151 -0.247574 12 1 0 2.036259 -1.142494 0.539444 13 1 0 1.424557 -1.175097 -1.172301 14 6 0 1.421176 0.762736 -0.246932 15 1 0 1.267543 1.301883 -1.175154 16 1 0 1.905970 1.350814 0.528528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4093504 3.8296953 2.4120068 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 143.7903250001 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999035 0.002987 0.001981 -0.043782 Ang= 5.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113559164370 A.U. after 16 cycles NFock= 15 Conv=0.14D-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 0.006339318 -0.004624125 -0.000700682 2 1 -0.002872888 0.001753215 -0.000652897 3 1 0.000393028 -0.000610974 0.001649986 4 6 -0.002866252 0.002035653 -0.000457518 5 6 0.000999945 0.000779047 0.001088656 6 6 -0.000737724 -0.001411091 0.002236975 7 1 -0.000377382 0.000356093 0.000830785 8 1 0.000090267 0.000361205 0.000495845 9 1 0.000472124 -0.000376187 -0.000497035 10 1 -0.000062676 -0.000451959 -0.000509221 11 6 0.002042893 0.001396050 -0.003195217 12 1 -0.000420124 -0.000336546 0.001038539 13 1 0.000060030 -0.000032783 -0.001437795 14 6 -0.004250655 -0.000408298 0.001165245 15 1 0.000155085 0.000042887 -0.001031918 16 1 0.001035010 0.001527812 -0.000023747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006339318 RMS 0.001745521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886516 RMS 0.001049361 Search for a saddle point. Step number 13 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04012 0.00201 0.00624 0.00942 0.01206 Eigenvalues --- 0.01504 0.01574 0.01778 0.01951 0.02143 Eigenvalues --- 0.02301 0.02587 0.02875 0.03242 0.03707 Eigenvalues --- 0.03787 0.04195 0.04554 0.05575 0.06198 Eigenvalues --- 0.07489 0.08119 0.08603 0.09101 0.10483 Eigenvalues --- 0.11246 0.13109 0.19454 0.21490 0.23265 Eigenvalues --- 0.24568 0.25333 0.25991 0.26805 0.27300 Eigenvalues --- 0.27539 0.27679 0.28460 0.36464 0.60684 Eigenvalues --- 0.69278 0.77472 Eigenvectors required to have negative eigenvalues: R12 D3 D2 D43 D15 1 -0.41137 -0.26728 0.24842 -0.24409 0.20435 R13 D46 R4 D4 D48 1 -0.20297 0.20189 -0.19742 -0.19121 0.18241 RFO step: Lambda0=2.137706322D-05 Lambda=-1.07874054D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02253387 RMS(Int)= 0.00036511 Iteration 2 RMS(Cart)= 0.00038005 RMS(Int)= 0.00013062 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06531 -0.00389 0.00000 -0.01749 -0.01747 2.04784 R2 2.04317 -0.00051 0.00000 0.00178 0.00178 2.04495 R3 2.60972 0.00087 0.00000 0.00065 0.00074 2.61045 R4 4.17893 -0.00044 0.00000 0.01478 0.01492 4.19385 R5 2.65793 0.00103 0.00000 0.00465 0.00467 2.66260 R6 2.06117 0.00025 0.00000 -0.00153 -0.00153 2.05964 R7 2.60715 0.00158 0.00000 0.00814 0.00810 2.61525 R8 2.06011 0.00032 0.00000 -0.00095 -0.00095 2.05916 R9 5.37375 -0.00235 0.00000 -0.10481 -0.10493 5.26882 R10 2.04415 0.00024 0.00000 0.00245 0.00245 2.04660 R11 2.04906 0.00053 0.00000 0.00345 0.00340 2.05247 R12 4.00325 -0.00113 0.00000 -0.04697 -0.04715 3.95610 R13 4.44589 -0.00017 0.00000 -0.02965 -0.02974 4.41616 R14 4.19483 0.00060 0.00000 0.01820 0.01831 4.21315 R15 2.04555 0.00036 0.00000 -0.00023 -0.00017 2.04538 R16 2.04851 -0.00030 0.00000 -0.00361 -0.00332 2.04519 R17 2.61131 0.00122 0.00000 0.00055 0.00053 2.61185 R18 2.04918 -0.00029 0.00000 -0.00208 -0.00208 2.04710 R19 2.05468 -0.00203 0.00000 -0.00870 -0.00876 2.04592 A1 1.99595 -0.00198 0.00000 -0.01898 -0.01932 1.97663 A2 2.09693 0.00295 0.00000 0.03385 0.03385 2.13078 A3 2.10879 -0.00072 0.00000 -0.00166 -0.00193 2.10685 A4 1.45745 -0.00318 0.00000 -0.00473 -0.00455 1.45290 A5 2.12405 -0.00212 0.00000 -0.01671 -0.01667 2.10737 A6 2.08976 0.00107 0.00000 0.00465 0.00451 2.09427 A7 2.05800 0.00106 0.00000 0.00890 0.00876 2.06676 A8 2.11809 -0.00174 0.00000 -0.01367 -0.01377 2.10432 A9 2.06089 0.00131 0.00000 0.00739 0.00725 2.06814 A10 1.76608 -0.00100 0.00000 0.00166 0.00174 1.76782 A11 2.09154 0.00036 0.00000 0.00299 0.00298 2.09452 A12 1.00600 0.00040 0.00000 0.01304 0.01300 1.01901 A13 1.79788 -0.00037 0.00000 -0.03644 -0.03632 1.76155 A14 2.10590 0.00015 0.00000 -0.00777 -0.00772 2.09818 A15 2.12361 0.00016 0.00000 0.00748 0.00747 2.13108 A16 1.77820 -0.00100 0.00000 -0.00888 -0.00889 1.76931 A17 2.25096 -0.00087 0.00000 -0.00248 -0.00286 2.24811 A18 1.98470 -0.00025 0.00000 -0.00636 -0.00651 1.97818 A19 1.76782 0.00046 0.00000 0.01387 0.01385 1.78167 A20 1.53743 0.00031 0.00000 -0.00171 -0.00168 1.53576 A21 1.50394 0.00045 0.00000 0.01413 0.01409 1.51803 A22 1.59850 0.00003 0.00000 -0.00810 -0.00794 1.59057 A23 1.90805 0.00016 0.00000 0.00985 0.00961 1.91766 A24 1.99151 0.00005 0.00000 0.00062 0.00063 1.99214 A25 2.11365 -0.00037 0.00000 -0.00492 -0.00498 2.10867 A26 2.10558 0.00010 0.00000 0.00077 0.00083 2.10641 A27 1.41563 -0.00030 0.00000 -0.01534 -0.01551 1.40011 A28 1.29704 0.00015 0.00000 0.02183 0.02182 1.31887 A29 2.10018 0.00128 0.00000 0.00575 0.00571 2.10589 A30 2.10699 -0.00165 0.00000 -0.00195 -0.00219 2.10479 A31 1.98751 0.00046 0.00000 0.00757 0.00752 1.99503 A32 1.39150 0.00019 0.00000 0.01672 0.01666 1.40816 D1 -1.40186 0.00228 0.00000 0.02252 0.02243 -1.37942 D2 2.15898 0.00192 0.00000 -0.00844 -0.00835 2.15063 D3 -0.60194 -0.00032 0.00000 -0.00064 -0.00059 -0.60254 D4 2.70454 -0.00051 0.00000 0.02125 0.02134 2.72588 D5 2.98617 -0.00049 0.00000 -0.03027 -0.03038 2.95579 D6 0.00947 -0.00068 0.00000 -0.00837 -0.00845 0.00102 D7 -0.87981 0.00147 0.00000 0.03137 0.03113 -0.84869 D8 0.01227 -0.00132 0.00000 -0.01129 -0.01132 0.00094 D9 -2.95868 -0.00089 0.00000 0.01034 0.01046 -2.94822 D10 -1.01355 -0.00144 0.00000 -0.02953 -0.02931 -1.04286 D11 2.99185 -0.00112 0.00000 -0.03313 -0.03325 2.95860 D12 0.02091 -0.00070 0.00000 -0.01150 -0.01147 0.00943 D13 1.96603 -0.00124 0.00000 -0.05137 -0.05124 1.91479 D14 -2.94208 -0.00008 0.00000 -0.02924 -0.02910 -2.97118 D15 0.61450 -0.00020 0.00000 -0.00863 -0.00855 0.60595 D16 -1.00593 -0.00015 0.00000 -0.02181 -0.02164 -1.02757 D17 -0.92717 -0.00029 0.00000 -0.04382 -0.04378 -0.97095 D18 0.02591 -0.00042 0.00000 -0.05086 -0.05083 -0.02492 D19 -2.70069 -0.00054 0.00000 -0.03025 -0.03028 -2.73097 D20 1.96206 -0.00050 0.00000 -0.04343 -0.04337 1.91869 D21 2.04082 -0.00063 0.00000 -0.06544 -0.06551 1.97531 D22 -1.48868 0.00006 0.00000 -0.00829 -0.00848 -1.49715 D23 2.06790 -0.00006 0.00000 0.01232 0.01207 2.07998 D24 0.44747 -0.00001 0.00000 -0.00086 -0.00102 0.44645 D25 0.52624 -0.00015 0.00000 -0.02287 -0.02316 0.50308 D26 1.06326 -0.00151 0.00000 0.00778 0.00771 1.07097 D27 -1.03420 0.00000 0.00000 0.02692 0.02674 -1.00746 D28 -3.08085 -0.00062 0.00000 0.00261 0.00280 -3.07805 D29 -1.28396 0.00022 0.00000 0.03894 0.03887 -1.24509 D30 0.86921 0.00039 0.00000 0.03884 0.03879 0.90800 D31 0.89747 0.00018 0.00000 0.03247 0.03236 0.92983 D32 3.05064 0.00034 0.00000 0.03236 0.03228 3.08292 D33 2.87724 0.00002 0.00000 0.02883 0.02885 2.90609 D34 -1.25277 0.00018 0.00000 0.02873 0.02877 -1.22400 D35 -0.85049 0.00036 0.00000 -0.01502 -0.01477 -0.86525 D36 -1.98115 -0.00026 0.00000 -0.00379 -0.00386 -1.98500 D37 1.55792 0.00028 0.00000 0.00514 0.00493 1.56285 D38 0.49267 0.00062 0.00000 0.00369 0.00350 0.49617 D39 2.04614 0.00103 0.00000 0.00732 0.00722 2.05335 D40 -1.49091 0.00038 0.00000 -0.00299 -0.00302 -1.49393 D41 -1.82133 0.00085 0.00000 -0.00715 -0.00722 -1.82855 D42 1.78666 0.00053 0.00000 -0.03735 -0.03752 1.74914 D43 2.71213 0.00045 0.00000 -0.01982 -0.01970 2.69243 D44 0.03693 0.00013 0.00000 -0.05002 -0.04999 -0.01307 D45 -0.00627 0.00105 0.00000 -0.01016 -0.01017 -0.01644 D46 -2.68147 0.00073 0.00000 -0.04036 -0.04047 -2.72194 D47 -1.58911 0.00145 0.00000 0.01313 0.01326 -1.57585 D48 1.99082 0.00091 0.00000 -0.01499 -0.01498 1.97585 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.079278 0.001800 NO RMS Displacement 0.022481 0.001200 NO Predicted change in Energy=-5.585327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706351 -1.484976 -0.278476 2 1 0 -0.299599 -2.482749 -0.393981 3 1 0 -1.787621 -1.457860 -0.312309 4 6 0 0.036732 -0.353331 -0.553157 5 6 0 1.421679 -0.321101 -0.296008 6 6 0 2.064546 -1.424951 0.236440 7 1 0 -0.465640 0.580157 -0.806400 8 1 0 1.938453 0.636658 -0.350793 9 1 0 3.089124 -1.346596 0.578521 10 1 0 1.770779 -2.440264 -0.013545 11 6 0 1.021330 -1.683562 2.032953 12 1 0 1.583833 -2.592539 2.202880 13 1 0 1.477969 -0.795784 2.450848 14 6 0 -0.337652 -1.727754 1.784966 15 1 0 -0.969751 -0.879750 2.019127 16 1 0 -0.859939 -2.675244 1.744760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083670 0.000000 3 H 1.082139 1.808668 0.000000 4 C 1.381391 2.161684 2.146220 0.000000 5 C 2.425577 2.764981 3.404717 1.408986 0.000000 6 C 2.818974 2.665624 3.891196 2.425667 1.383931 7 H 2.145091 3.095004 2.478966 1.089913 2.152844 8 H 3.391394 3.839459 4.274590 2.153502 1.089660 9 H 3.893485 3.704058 4.958690 3.403581 2.144018 10 H 2.668134 2.105470 3.703592 2.766475 2.166220 11 C 2.892581 2.876380 3.666252 3.070328 2.727754 12 H 3.553698 3.209838 4.356647 3.873411 3.380853 13 H 3.563068 3.754817 4.328679 3.361097 2.788137 14 C 2.110136 2.306355 2.563945 2.737886 3.066654 15 H 2.390536 2.973517 2.537463 2.811898 3.375037 16 H 2.352406 2.219289 2.564011 3.387583 3.861671 6 7 8 9 10 6 C 0.000000 7 H 3.392612 0.000000 8 H 2.147317 2.447537 0.000000 9 H 1.083013 4.273959 2.474058 0.000000 10 H 1.086118 3.840980 3.099886 1.812370 0.000000 11 C 2.093476 3.923956 3.450620 2.550430 2.307038 12 H 2.336929 4.829296 4.132156 2.541027 2.229501 13 H 2.375610 4.034909 3.180114 2.530775 2.977126 14 C 2.874053 3.472464 3.915682 3.652887 2.861432 15 H 3.561205 3.220102 4.046439 4.332177 3.751995 16 H 3.520067 4.154699 4.815707 4.326721 3.172936 11 12 13 14 15 11 C 0.000000 12 H 1.082370 0.000000 13 H 1.082268 1.816872 0.000000 14 C 1.382130 2.148164 2.146729 0.000000 15 H 2.147256 3.080293 2.486919 1.083278 0.000000 16 H 2.146080 2.487716 3.081679 1.082653 1.819653 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 -0.434337 1.397737 0.493751 2 1 0 -0.083374 1.059115 1.461481 3 1 0 -0.366141 2.470126 0.365868 4 6 0 -1.306187 0.649732 -0.273457 5 6 0 -1.241913 -0.757785 -0.271085 6 6 0 -0.303168 -1.418172 0.502162 7 1 0 -1.934109 1.139011 -1.017924 8 1 0 -1.814839 -1.305618 -1.018743 9 1 0 -0.151375 -2.483880 0.383236 10 1 0 0.012084 -1.044164 1.471897 11 6 0 1.482982 -0.633695 -0.257380 12 1 0 2.020687 -1.171556 0.512752 13 1 0 1.359001 -1.186905 -1.179276 14 6 0 1.429863 0.747398 -0.250891 15 1 0 1.278386 1.298694 -1.171011 16 1 0 1.916244 1.313883 0.533115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263295 3.8543204 2.4440384 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 144.0371525854 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000423 -0.000363 0.005693 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112987277702 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.000672816 -0.000935332 0.003453596 2 1 0.000665074 -0.000558327 -0.001484534 3 1 -0.000076398 0.000017771 -0.000252469 4 6 0.002055971 0.000996469 0.001294604 5 6 -0.002212376 -0.001087335 0.001283865 6 6 -0.000467748 0.000203229 0.001953410 7 1 0.000056553 -0.000062886 -0.000105120 8 1 0.000063676 -0.000270254 -0.000539538 9 1 -0.000090791 -0.000434498 0.000036943 10 1 0.000191195 0.000681086 -0.001411942 11 6 0.004685684 0.001065770 -0.003305692 12 1 -0.000085016 -0.000711045 0.001326671 13 1 0.000021465 0.000641321 0.000560999 14 6 -0.003691263 0.000596924 -0.003312446 15 1 0.000098687 0.000121142 -0.000625930 16 1 -0.000541898 -0.000264035 0.001127583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685684 RMS 0.001458324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003790811 RMS 0.000791025 Search for a saddle point. Step number 14 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 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03578 0.00108 0.00642 0.01163 0.01246 Eigenvalues --- 0.01538 0.01758 0.01790 0.01894 0.02104 Eigenvalues --- 0.02296 0.02597 0.02847 0.03237 0.03685 Eigenvalues --- 0.03752 0.04238 0.04554 0.05576 0.06226 Eigenvalues --- 0.07486 0.08159 0.08695 0.09180 0.10558 Eigenvalues --- 0.11219 0.13102 0.19032 0.21395 0.23253 Eigenvalues --- 0.24569 0.25278 0.25979 0.26814 0.27302 Eigenvalues --- 0.27540 0.27676 0.28470 0.36445 0.60911 Eigenvalues --- 0.69306 0.77509 Eigenvectors required to have negative eigenvalues: R12 R4 D43 R13 D3 1 -0.48043 -0.27297 -0.25246 -0.24598 -0.23465 D2 D15 D23 D36 D48 1 0.21090 0.19679 0.17149 -0.16472 0.16057 RFO step: Lambda0=2.137030124D-04 Lambda=-5.17786342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03212491 RMS(Int)= 0.00089981 Iteration 2 RMS(Cart)= 0.00082956 RMS(Int)= 0.00036553 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00036553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04784 0.00040 0.00000 0.00171 0.00173 2.04957 R2 2.04495 0.00008 0.00000 -0.00265 -0.00265 2.04229 R3 2.61045 0.00121 0.00000 -0.00665 -0.00657 2.60388 R4 4.19385 -0.00120 0.00000 0.07990 0.08006 4.27391 R5 2.66260 -0.00174 0.00000 0.00720 0.00719 2.66979 R6 2.05964 -0.00006 0.00000 0.00000 0.00000 2.05964 R7 2.61525 -0.00042 0.00000 -0.01109 -0.01065 2.60460 R8 2.05916 -0.00018 0.00000 -0.00073 -0.00073 2.05843 R9 5.26882 -0.00214 0.00000 -0.12253 -0.12261 5.14621 R10 2.04660 -0.00011 0.00000 -0.00216 -0.00216 2.04444 R11 2.05247 -0.00057 0.00000 -0.00242 -0.00224 2.05022 R12 3.95610 -0.00166 0.00000 -0.00206 -0.00258 3.95352 R13 4.41616 -0.00013 0.00000 0.01010 0.01019 4.42634 R14 4.21315 0.00085 0.00000 0.14041 0.14056 4.35371 R15 2.04538 0.00061 0.00000 0.00322 0.00318 2.04856 R16 2.04519 0.00072 0.00000 0.01763 0.01722 2.06241 R17 2.61185 0.00379 0.00000 0.00068 0.00069 2.61253 R18 2.04710 -0.00010 0.00000 -0.00282 -0.00282 2.04428 R19 2.04592 0.00058 0.00000 -0.00131 -0.00136 2.04456 A1 1.97663 0.00035 0.00000 0.01027 0.01018 1.98681 A2 2.13078 -0.00085 0.00000 -0.01220 -0.01232 2.11846 A3 2.10685 0.00006 0.00000 0.00932 0.00935 2.11620 A4 1.45290 -0.00280 0.00000 0.00634 0.00711 1.46001 A5 2.10737 0.00052 0.00000 0.00127 0.00103 2.10840 A6 2.09427 -0.00012 0.00000 0.00441 0.00451 2.09878 A7 2.06676 -0.00032 0.00000 -0.00393 -0.00386 2.06289 A8 2.10432 -0.00030 0.00000 0.00262 0.00180 2.10612 A9 2.06814 0.00017 0.00000 -0.00380 -0.00381 2.06433 A10 1.76782 -0.00060 0.00000 0.00296 0.00292 1.77074 A11 2.09452 0.00011 0.00000 0.00443 0.00507 2.09960 A12 1.01901 0.00066 0.00000 0.05053 0.05079 1.06979 A13 1.76155 -0.00021 0.00000 -0.03415 -0.03464 1.72691 A14 2.09818 0.00047 0.00000 0.02404 0.02381 2.12199 A15 2.13108 -0.00028 0.00000 -0.01695 -0.01653 2.11455 A16 1.76931 -0.00091 0.00000 -0.03914 -0.03896 1.73035 A17 2.24811 -0.00073 0.00000 -0.03601 -0.03698 2.21113 A18 1.97818 -0.00020 0.00000 -0.00421 -0.00430 1.97388 A19 1.78167 0.00042 0.00000 -0.00712 -0.00686 1.77481 A20 1.53576 0.00013 0.00000 -0.03355 -0.03313 1.50263 A21 1.51803 0.00052 0.00000 0.03968 0.03938 1.55741 A22 1.59057 0.00056 0.00000 0.01085 0.01137 1.60194 A23 1.91766 -0.00061 0.00000 0.00486 0.00370 1.92136 A24 1.99214 -0.00028 0.00000 0.00250 0.00175 1.99389 A25 2.10867 -0.00006 0.00000 -0.00606 -0.00550 2.10317 A26 2.10641 0.00013 0.00000 -0.00488 -0.00480 2.10162 A27 1.40011 -0.00086 0.00000 -0.02799 -0.02880 1.37131 A28 1.31887 -0.00081 0.00000 0.01211 0.01169 1.33056 A29 2.10589 0.00044 0.00000 0.01351 0.01342 2.11930 A30 2.10479 -0.00075 0.00000 0.00452 0.00441 2.10920 A31 1.99503 0.00007 0.00000 -0.00558 -0.00587 1.98916 A32 1.40816 -0.00079 0.00000 -0.01274 -0.01273 1.39543 D1 -1.37942 0.00027 0.00000 -0.02250 -0.02279 -1.40221 D2 2.15063 0.00143 0.00000 -0.04494 -0.04518 2.10544 D3 -0.60254 -0.00059 0.00000 0.03779 0.03753 -0.56501 D4 2.72588 -0.00104 0.00000 0.02723 0.02710 2.75298 D5 2.95579 0.00061 0.00000 0.01401 0.01381 2.96960 D6 0.00102 0.00016 0.00000 0.00346 0.00338 0.00440 D7 -0.84869 0.00069 0.00000 0.00269 0.00256 -0.84613 D8 0.00094 -0.00056 0.00000 0.00517 0.00536 0.00630 D9 -2.94822 -0.00045 0.00000 -0.01437 -0.01411 -2.96233 D10 -1.04286 -0.00102 0.00000 -0.05517 -0.05533 -1.09819 D11 2.95860 -0.00010 0.00000 0.01643 0.01644 2.97504 D12 0.00943 0.00002 0.00000 -0.00312 -0.00302 0.00641 D13 1.91479 -0.00056 0.00000 -0.04391 -0.04424 1.87055 D14 -2.97118 0.00028 0.00000 -0.01946 -0.01922 -2.99040 D15 0.60595 0.00034 0.00000 -0.02654 -0.02652 0.57943 D16 -1.02757 0.00037 0.00000 -0.04517 -0.04532 -1.07290 D17 -0.97095 0.00030 0.00000 -0.08288 -0.08220 -1.05314 D18 -0.02492 0.00017 0.00000 -0.00052 -0.00035 -0.02527 D19 -2.73097 0.00023 0.00000 -0.00761 -0.00765 -2.73862 D20 1.91869 0.00026 0.00000 -0.02624 -0.02645 1.89224 D21 1.97531 0.00019 0.00000 -0.06395 -0.06332 1.91200 D22 -1.49715 0.00011 0.00000 0.01576 0.01600 -1.48115 D23 2.07998 0.00017 0.00000 0.00867 0.00870 2.08868 D24 0.44645 0.00020 0.00000 -0.00996 -0.01010 0.43636 D25 0.50308 0.00013 0.00000 -0.04767 -0.04697 0.45611 D26 1.07097 -0.00012 0.00000 0.03545 0.03566 1.10663 D27 -1.00746 -0.00005 0.00000 0.03988 0.03985 -0.96761 D28 -3.07805 -0.00023 0.00000 0.02017 0.02057 -3.05748 D29 -1.24509 -0.00019 0.00000 0.06324 0.06293 -1.18216 D30 0.90800 0.00004 0.00000 0.06400 0.06381 0.97180 D31 0.92983 0.00013 0.00000 0.07117 0.07137 1.00120 D32 3.08292 0.00036 0.00000 0.07192 0.07225 -3.12802 D33 2.90609 0.00005 0.00000 0.07496 0.07506 2.98115 D34 -1.22400 0.00028 0.00000 0.07572 0.07593 -1.14807 D35 -0.86525 0.00015 0.00000 -0.04406 -0.04394 -0.90919 D36 -1.98500 -0.00086 0.00000 -0.02645 -0.02600 -2.01100 D37 1.56285 -0.00034 0.00000 -0.00398 -0.00388 1.55897 D38 0.49617 0.00038 0.00000 0.00131 0.00005 0.49622 D39 2.05335 0.00127 0.00000 0.01248 0.01181 2.06516 D40 -1.49393 0.00070 0.00000 -0.01025 -0.01046 -1.50439 D41 -1.82855 0.00050 0.00000 0.00118 0.00132 -1.82723 D42 1.74914 0.00111 0.00000 -0.03073 -0.03085 1.71829 D43 2.69243 0.00020 0.00000 -0.00640 -0.00611 2.68632 D44 -0.01307 0.00081 0.00000 -0.03832 -0.03828 -0.05134 D45 -0.01644 0.00085 0.00000 0.01586 0.01588 -0.00056 D46 -2.72194 0.00146 0.00000 -0.01605 -0.01629 -2.73822 D47 -1.57585 0.00007 0.00000 -0.00819 -0.00782 -1.58368 D48 1.97585 0.00053 0.00000 -0.04254 -0.04211 1.93373 Item Value Threshold Converged? Maximum Force 0.003791 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.122899 0.001800 NO RMS Displacement 0.032249 0.001200 NO Predicted change in Energy=-1.800298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712580 -1.484323 -0.297914 2 1 0 -0.286522 -2.474867 -0.414648 3 1 0 -1.792100 -1.464859 -0.345298 4 6 0 0.033782 -0.350059 -0.532502 5 6 0 1.421581 -0.329832 -0.268717 6 6 0 2.060264 -1.448079 0.222516 7 1 0 -0.459528 0.592987 -0.767499 8 1 0 1.939859 0.627555 -0.305049 9 1 0 3.087721 -1.411631 0.559337 10 1 0 1.739132 -2.446031 -0.056843 11 6 0 1.028392 -1.652717 2.030911 12 1 0 1.605517 -2.546007 2.240988 13 1 0 1.466248 -0.733578 2.424072 14 6 0 -0.331331 -1.735091 1.794997 15 1 0 -0.989687 -0.899700 1.992357 16 1 0 -0.832857 -2.693416 1.769119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084587 0.000000 3 H 1.080735 1.814301 0.000000 4 C 1.377913 2.152044 2.147480 0.000000 5 C 2.426591 2.745922 3.409090 1.412791 0.000000 6 C 2.821493 2.639636 3.894021 2.425352 1.378297 7 H 2.144706 3.092921 2.487716 1.089915 2.153822 8 H 3.390504 3.820184 4.278707 2.154204 1.089276 9 H 3.896466 3.669418 4.963249 3.412564 2.152205 10 H 2.644596 2.057214 3.676343 2.743641 2.150355 11 C 2.912518 2.895805 3.692808 3.042574 2.681961 12 H 3.598161 3.261483 4.404719 3.871018 3.353190 13 H 3.566526 3.763326 4.338318 3.307624 2.723255 14 C 2.142081 2.330624 2.605328 2.732924 3.050634 15 H 2.379898 2.961295 2.535331 2.779300 3.354314 16 H 2.397707 2.261656 2.626834 3.397035 3.849909 6 7 8 9 10 6 C 0.000000 7 H 3.390492 0.000000 8 H 2.145013 2.443791 0.000000 9 H 1.081870 4.285086 2.494601 0.000000 10 H 1.084931 3.817691 3.090118 1.807858 0.000000 11 C 2.092111 3.884352 3.389266 2.542535 2.343761 12 H 2.342321 4.813386 4.082350 2.512307 2.303882 13 H 2.389605 3.956578 3.086274 2.562453 3.026863 14 C 2.876595 3.464501 3.892376 3.649848 2.867327 15 H 3.568649 3.182135 4.024031 4.352112 3.746574 16 H 3.508987 4.168243 4.797810 4.298543 3.163932 11 12 13 14 15 11 C 0.000000 12 H 1.084053 0.000000 13 H 1.091380 1.826969 0.000000 14 C 1.382493 2.146595 2.151755 0.000000 15 H 2.154336 3.083379 2.499118 1.081787 0.000000 16 H 2.148450 2.487982 3.091247 1.081936 1.814345 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 -0.542963 1.376235 0.498759 2 1 0 -0.184232 1.040284 1.465598 3 1 0 -0.548485 2.450876 0.384284 4 6 0 -1.327589 0.568728 -0.295557 5 6 0 -1.164955 -0.834628 -0.284539 6 6 0 -0.221789 -1.426770 0.527562 7 1 0 -1.968118 1.006910 -1.060823 8 1 0 -1.681158 -1.419919 -1.044467 9 1 0 0.012001 -2.480193 0.449543 10 1 0 0.029679 -1.005564 1.495252 11 6 0 1.501805 -0.549828 -0.270637 12 1 0 2.092978 -1.072822 0.472438 13 1 0 1.383038 -1.091124 -1.210851 14 6 0 1.392398 0.827934 -0.237620 15 1 0 1.188905 1.399239 -1.133424 16 1 0 1.853951 1.402286 0.554638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3908372 3.8756424 2.4628048 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 144.0782682879 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 0.000952 0.003615 -0.030706 Ang= 3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113056178260 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 0.001229550 0.000332680 -0.000536372 2 1 -0.000626033 -0.000847853 -0.000101472 3 1 -0.000045688 -0.000133427 0.000361806 4 6 -0.000114676 0.000741876 0.000033010 5 6 -0.000549645 0.001855785 -0.001930151 6 6 0.000648074 -0.000554886 0.000266397 7 1 -0.000078428 -0.000052025 0.000248837 8 1 0.000077655 0.000139637 0.000081994 9 1 0.000104238 0.000779606 -0.000170301 10 1 -0.000198928 -0.001209994 0.000504392 11 6 -0.001171702 0.001213437 0.002922495 12 1 0.000155702 0.000477634 0.000002140 13 1 -0.001378706 -0.003241751 -0.001707871 14 6 0.001467441 0.000042322 0.000293850 15 1 0.000561968 0.000613993 -0.000062521 16 1 -0.000080823 -0.000157035 -0.000206231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241751 RMS 0.000962884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003012927 RMS 0.000546493 Search for a saddle point. Step number 15 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 9 10 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03047 0.00207 0.00637 0.01121 0.01220 Eigenvalues --- 0.01525 0.01611 0.01763 0.01921 0.02059 Eigenvalues --- 0.02296 0.02577 0.02864 0.03251 0.03675 Eigenvalues --- 0.03791 0.04403 0.04566 0.05595 0.06258 Eigenvalues --- 0.07545 0.08197 0.08736 0.09239 0.10776 Eigenvalues --- 0.11230 0.13096 0.18441 0.21358 0.23153 Eigenvalues --- 0.24560 0.25206 0.25970 0.26823 0.27309 Eigenvalues --- 0.27542 0.27678 0.28481 0.36436 0.61493 Eigenvalues --- 0.69389 0.77568 Eigenvectors required to have negative eigenvalues: R12 D3 D43 R4 R13 1 -0.46938 -0.24344 -0.24219 -0.24115 -0.23186 D2 D15 D48 D23 D10 1 0.22192 0.19138 0.18938 0.17718 0.17633 RFO step: Lambda0=1.376174325D-05 Lambda=-3.36718755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02186965 RMS(Int)= 0.00040854 Iteration 2 RMS(Cart)= 0.00037438 RMS(Int)= 0.00015066 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04957 0.00047 0.00000 -0.00021 -0.00022 2.04935 R2 2.04229 0.00003 0.00000 0.00203 0.00203 2.04432 R3 2.60388 0.00020 0.00000 0.00362 0.00370 2.60758 R4 4.27391 0.00023 0.00000 0.00082 0.00094 4.27485 R5 2.66979 -0.00039 0.00000 -0.00477 -0.00471 2.66508 R6 2.05964 -0.00006 0.00000 -0.00020 -0.00020 2.05944 R7 2.60460 0.00167 0.00000 0.00509 0.00516 2.60976 R8 2.05843 0.00016 0.00000 0.00050 0.00050 2.05893 R9 5.14621 0.00036 0.00000 0.04542 0.04546 5.19166 R10 2.04444 0.00007 0.00000 0.00072 0.00072 2.04516 R11 2.05022 0.00098 0.00000 0.00192 0.00200 2.05222 R12 3.95352 0.00046 0.00000 0.01820 0.01779 3.97131 R13 4.42634 0.00025 0.00000 0.01560 0.01553 4.44188 R14 4.35371 -0.00001 0.00000 -0.06574 -0.06563 4.28807 R15 2.04856 -0.00035 0.00000 -0.00288 -0.00285 2.04571 R16 2.06241 -0.00301 0.00000 -0.01361 -0.01348 2.04892 R17 2.61253 -0.00192 0.00000 -0.00072 -0.00079 2.61175 R18 2.04428 0.00012 0.00000 0.00225 0.00225 2.04653 R19 2.04456 0.00021 0.00000 0.00127 0.00120 2.04577 A1 1.98681 -0.00072 0.00000 -0.00803 -0.00807 1.97874 A2 2.11846 0.00123 0.00000 0.00886 0.00884 2.12730 A3 2.11620 -0.00036 0.00000 -0.00552 -0.00552 2.11067 A4 1.46001 -0.00007 0.00000 -0.02613 -0.02585 1.43416 A5 2.10840 -0.00044 0.00000 -0.00164 -0.00167 2.10673 A6 2.09878 0.00014 0.00000 -0.00284 -0.00285 2.09593 A7 2.06289 0.00027 0.00000 0.00298 0.00296 2.06586 A8 2.10612 -0.00016 0.00000 -0.00126 -0.00138 2.10474 A9 2.06433 0.00018 0.00000 0.00233 0.00231 2.06663 A10 1.77074 -0.00030 0.00000 0.00104 0.00083 1.77157 A11 2.09960 -0.00008 0.00000 -0.00269 -0.00261 2.09698 A12 1.06979 -0.00068 0.00000 -0.02682 -0.02678 1.04302 A13 1.72691 0.00057 0.00000 0.01520 0.01524 1.74215 A14 2.12199 -0.00049 0.00000 -0.01291 -0.01289 2.10910 A15 2.11455 0.00041 0.00000 0.01117 0.01118 2.12573 A16 1.73035 0.00018 0.00000 0.01455 0.01451 1.74486 A17 2.21113 0.00007 0.00000 0.01122 0.01078 2.22190 A18 1.97388 0.00013 0.00000 0.00318 0.00319 1.97707 A19 1.77481 -0.00004 0.00000 0.00603 0.00609 1.78089 A20 1.50263 0.00013 0.00000 0.02427 0.02439 1.52702 A21 1.55741 -0.00023 0.00000 -0.02433 -0.02433 1.53308 A22 1.60194 -0.00021 0.00000 -0.02223 -0.02205 1.57988 A23 1.92136 -0.00015 0.00000 -0.00181 -0.00235 1.91900 A24 1.99389 -0.00010 0.00000 -0.00273 -0.00296 1.99093 A25 2.10317 0.00041 0.00000 0.00777 0.00785 2.11102 A26 2.10162 -0.00017 0.00000 0.00468 0.00462 2.10624 A27 1.37131 0.00027 0.00000 0.01614 0.01581 1.38712 A28 1.33056 0.00098 0.00000 0.00425 0.00399 1.33455 A29 2.11930 -0.00104 0.00000 -0.01147 -0.01151 2.10779 A30 2.10920 0.00051 0.00000 0.00098 0.00100 2.11021 A31 1.98916 0.00056 0.00000 0.00347 0.00333 1.99249 A32 1.39543 0.00049 0.00000 -0.00278 -0.00291 1.39252 D1 -1.40221 0.00030 0.00000 0.01449 0.01441 -1.38780 D2 2.10544 0.00000 0.00000 0.02927 0.02916 2.13461 D3 -0.56501 -0.00007 0.00000 -0.01959 -0.01965 -0.58466 D4 2.75298 0.00011 0.00000 -0.00987 -0.00987 2.74311 D5 2.96960 -0.00035 0.00000 -0.00353 -0.00361 2.96599 D6 0.00440 -0.00017 0.00000 0.00618 0.00617 0.01057 D7 -0.84613 -0.00005 0.00000 -0.01587 -0.01576 -0.86189 D8 0.00630 -0.00044 0.00000 -0.00180 -0.00175 0.00455 D9 -2.96233 -0.00005 0.00000 0.00907 0.00919 -2.95314 D10 -1.09819 0.00051 0.00000 0.02877 0.02886 -1.06933 D11 2.97504 -0.00063 0.00000 -0.01189 -0.01193 2.96311 D12 0.00641 -0.00024 0.00000 -0.00101 -0.00099 0.00542 D13 1.87055 0.00033 0.00000 0.01868 0.01868 1.88923 D14 -2.99040 0.00027 0.00000 0.00992 0.01007 -2.98033 D15 0.57943 0.00009 0.00000 0.00514 0.00515 0.58458 D16 -1.07290 0.00017 0.00000 0.02266 0.02268 -1.05022 D17 -1.05314 0.00003 0.00000 0.04513 0.04522 -1.00793 D18 -0.02527 -0.00010 0.00000 -0.00068 -0.00057 -0.02584 D19 -2.73862 -0.00029 0.00000 -0.00545 -0.00549 -2.74411 D20 1.89224 -0.00021 0.00000 0.01206 0.01203 1.90428 D21 1.91200 -0.00035 0.00000 0.03453 0.03457 1.94657 D22 -1.48115 -0.00046 0.00000 -0.00483 -0.00494 -1.48609 D23 2.08868 -0.00064 0.00000 -0.00961 -0.00986 2.07882 D24 0.43636 -0.00056 0.00000 0.00791 0.00767 0.44402 D25 0.45611 -0.00070 0.00000 0.03038 0.03021 0.48632 D26 1.10663 -0.00012 0.00000 -0.03606 -0.03600 1.07062 D27 -0.96761 -0.00015 0.00000 -0.03597 -0.03610 -1.00371 D28 -3.05748 0.00016 0.00000 -0.02819 -0.02808 -3.08557 D29 -1.18216 0.00014 0.00000 -0.04151 -0.04167 -1.22383 D30 0.97180 -0.00018 0.00000 -0.04706 -0.04712 0.92469 D31 1.00120 -0.00033 0.00000 -0.04803 -0.04803 0.95317 D32 -3.12802 -0.00065 0.00000 -0.05358 -0.05348 3.10169 D33 2.98115 -0.00025 0.00000 -0.04967 -0.04968 2.93147 D34 -1.14807 -0.00057 0.00000 -0.05522 -0.05513 -1.20320 D35 -0.90919 0.00005 0.00000 0.02888 0.02920 -0.87999 D36 -2.01100 0.00008 0.00000 0.03231 0.03258 -1.97842 D37 1.55897 -0.00022 0.00000 0.00806 0.00810 1.56707 D38 0.49622 0.00013 0.00000 0.00365 0.00317 0.49939 D39 2.06516 0.00004 0.00000 -0.00599 -0.00615 2.05901 D40 -1.50439 0.00050 0.00000 0.01907 0.01912 -1.48527 D41 -1.82723 0.00031 0.00000 0.02239 0.02247 -1.80476 D42 1.71829 0.00010 0.00000 0.04232 0.04223 1.76052 D43 2.68632 0.00021 0.00000 0.01927 0.01950 2.70581 D44 -0.05134 0.00000 0.00000 0.03920 0.03925 -0.01209 D45 -0.00056 -0.00015 0.00000 -0.00475 -0.00483 -0.00539 D46 -2.73822 -0.00036 0.00000 0.01519 0.01493 -2.72329 D47 -1.58368 -0.00022 0.00000 0.00741 0.00766 -1.57602 D48 1.93373 -0.00006 0.00000 0.02919 0.02941 1.96314 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.083275 0.001800 NO RMS Displacement 0.021883 0.001200 NO Predicted change in Energy=-1.692067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703398 -1.494449 -0.288121 2 1 0 -0.283205 -2.486704 -0.410362 3 1 0 -1.784267 -1.477933 -0.330087 4 6 0 0.033628 -0.354950 -0.537887 5 6 0 1.419576 -0.322549 -0.278963 6 6 0 2.066610 -1.433705 0.224938 7 1 0 -0.471383 0.581975 -0.772018 8 1 0 1.931830 0.638278 -0.317719 9 1 0 3.092514 -1.372139 0.564057 10 1 0 1.761507 -2.442070 -0.038652 11 6 0 1.021395 -1.675188 2.032042 12 1 0 1.584680 -2.580463 2.219361 13 1 0 1.481707 -0.777645 2.429679 14 6 0 -0.338155 -1.721616 1.787900 15 1 0 -0.967609 -0.864784 1.993983 16 1 0 -0.867539 -2.665707 1.767678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084470 0.000000 3 H 1.081809 1.810318 0.000000 4 C 1.379873 2.158940 2.146861 0.000000 5 C 2.424964 2.756863 3.406190 1.410299 0.000000 6 C 2.817776 2.652177 3.890920 2.424588 1.381027 7 H 2.144651 3.095642 2.482376 1.089808 2.153367 8 H 3.390255 3.831511 4.276433 2.153636 1.089539 9 H 3.892315 3.686085 4.959202 3.406720 2.147335 10 H 2.652541 2.078703 3.686056 2.755154 2.160332 11 C 2.896677 2.885459 3.672915 3.053400 2.707199 12 H 3.564014 3.226954 4.366356 3.867957 3.371507 13 H 3.560187 3.755213 4.332816 3.328972 2.747310 14 C 2.120112 2.328247 2.576139 2.723103 3.052693 15 H 2.382076 2.979917 2.538540 2.769977 3.340502 16 H 2.371728 2.262155 2.579111 3.386344 3.861350 6 7 8 9 10 6 C 0.000000 7 H 3.390913 0.000000 8 H 2.146102 2.446424 0.000000 9 H 1.082253 4.278436 2.483243 0.000000 10 H 1.085987 3.829944 3.097650 1.810964 0.000000 11 C 2.101527 3.896912 3.420876 2.556629 2.328872 12 H 2.350540 4.814225 4.113100 2.544336 2.269151 13 H 2.373480 3.989234 3.123403 2.535482 2.990193 14 C 2.882471 3.446370 3.893016 3.659156 2.874705 15 H 3.558044 3.160714 4.001239 4.334362 3.750668 16 H 3.536539 4.141791 4.806419 4.336363 3.197612 11 12 13 14 15 11 C 0.000000 12 H 1.082544 0.000000 13 H 1.084244 1.817963 0.000000 14 C 1.382077 2.149668 2.148223 0.000000 15 H 2.148102 3.083590 2.489292 1.082979 0.000000 16 H 2.149206 2.494927 3.085771 1.082573 1.817843 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 -0.441795 1.396715 0.505491 2 1 0 -0.104916 1.045229 1.474534 3 1 0 -0.374756 2.470393 0.391323 4 6 0 -1.292178 0.651082 -0.285034 5 6 0 -1.226818 -0.757701 -0.283612 6 6 0 -0.313040 -1.418105 0.513954 7 1 0 -1.901719 1.140343 -1.044484 8 1 0 -1.783833 -1.303238 -1.044676 9 1 0 -0.155412 -2.483914 0.411602 10 1 0 -0.015842 -1.031542 1.484320 11 6 0 1.477438 -0.634122 -0.258041 12 1 0 2.024942 -1.175714 0.502760 13 1 0 1.334563 -1.188257 -1.178968 14 6 0 1.429024 0.747091 -0.251409 15 1 0 1.252639 1.299652 -1.165963 16 1 0 1.928549 1.317280 0.521458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4033863 3.8721700 2.4594837 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 144.0911331696 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 -0.001168 -0.001532 0.030875 Ang= -3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112877965566 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 -0.000233544 -0.000072380 0.000998681 2 1 0.000197255 -0.000386386 -0.000425937 3 1 -0.000026777 -0.000010022 0.000003481 4 6 0.000109945 0.000519628 0.000460040 5 6 -0.000246829 -0.000231311 -0.000062107 6 6 0.000020314 0.000153376 0.000490183 7 1 0.000031808 -0.000029725 -0.000122414 8 1 0.000097962 -0.000099413 -0.000319777 9 1 -0.000014830 0.000020160 0.000022788 10 1 0.000072539 0.000188775 -0.000353287 11 6 0.001208506 0.000434447 -0.000637010 12 1 -0.000161977 -0.000415328 0.000547628 13 1 -0.000413771 -0.000219344 0.000175051 14 6 -0.000714914 0.000093149 -0.000929728 15 1 0.000104017 0.000139429 -0.000111434 16 1 -0.000029704 -0.000085056 0.000263841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208506 RMS 0.000379624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701825 RMS 0.000186960 Search for a saddle point. Step number 16 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 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03031 0.00178 0.00671 0.01094 0.01226 Eigenvalues --- 0.01565 0.01575 0.01813 0.01926 0.02076 Eigenvalues --- 0.02296 0.02571 0.02860 0.03246 0.03676 Eigenvalues --- 0.03803 0.04463 0.04560 0.05603 0.06240 Eigenvalues --- 0.07520 0.08163 0.08717 0.09243 0.10748 Eigenvalues --- 0.11221 0.13048 0.18337 0.21334 0.23137 Eigenvalues --- 0.24571 0.25178 0.25977 0.26824 0.27308 Eigenvalues --- 0.27541 0.27678 0.28486 0.36475 0.61287 Eigenvalues --- 0.69373 0.77544 Eigenvectors required to have negative eigenvalues: R12 D3 D2 R13 D43 1 -0.46596 -0.25354 0.23541 -0.22716 -0.22425 R4 D48 D15 D10 D23 1 -0.20514 0.20492 0.18343 0.18335 0.17934 RFO step: Lambda0=1.560006526D-05 Lambda=-4.73695624D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01041190 RMS(Int)= 0.00011530 Iteration 2 RMS(Cart)= 0.00009334 RMS(Int)= 0.00004793 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04935 0.00038 0.00000 0.00263 0.00263 2.05198 R2 2.04432 0.00003 0.00000 -0.00002 -0.00002 2.04430 R3 2.60758 0.00041 0.00000 0.00009 0.00009 2.60768 R4 4.27485 -0.00036 0.00000 0.02727 0.02727 4.30213 R5 2.66508 -0.00008 0.00000 0.00246 0.00246 2.66754 R6 2.05944 -0.00001 0.00000 -0.00031 -0.00031 2.05913 R7 2.60976 0.00000 0.00000 -0.00309 -0.00308 2.60668 R8 2.05893 -0.00003 0.00000 0.00029 0.00029 2.05922 R9 5.19166 -0.00032 0.00000 0.02052 0.02053 5.21219 R10 2.04516 -0.00001 0.00000 -0.00076 -0.00076 2.04441 R11 2.05222 -0.00017 0.00000 -0.00190 -0.00189 2.05033 R12 3.97131 -0.00033 0.00000 0.02644 0.02634 3.99765 R13 4.44188 0.00018 0.00000 0.03368 0.03365 4.47553 R14 4.28807 0.00023 0.00000 -0.00302 -0.00298 4.28510 R15 2.04571 0.00020 0.00000 0.00015 0.00017 2.04588 R16 2.04892 -0.00021 0.00000 -0.00023 -0.00012 2.04880 R17 2.61175 0.00060 0.00000 -0.00077 -0.00078 2.61097 R18 2.04653 0.00003 0.00000 0.00061 0.00061 2.04714 R19 2.04577 0.00013 0.00000 0.00036 0.00036 2.04613 A1 1.97874 0.00006 0.00000 0.00136 0.00135 1.98009 A2 2.12730 -0.00022 0.00000 -0.00432 -0.00433 2.12298 A3 2.11067 0.00004 0.00000 0.00147 0.00148 2.11216 A4 1.43416 -0.00070 0.00000 -0.01545 -0.01545 1.41871 A5 2.10673 0.00000 0.00000 0.00018 0.00015 2.10688 A6 2.09593 0.00005 0.00000 0.00146 0.00147 2.09740 A7 2.06586 -0.00003 0.00000 -0.00102 -0.00101 2.06485 A8 2.10474 -0.00005 0.00000 0.00301 0.00301 2.10775 A9 2.06663 0.00002 0.00000 -0.00200 -0.00200 2.06463 A10 1.77157 -0.00025 0.00000 -0.00238 -0.00242 1.76916 A11 2.09698 0.00001 0.00000 0.00001 -0.00001 2.09697 A12 1.04302 0.00007 0.00000 -0.00398 -0.00401 1.03901 A13 1.74215 0.00009 0.00000 0.01231 0.01237 1.75453 A14 2.10910 0.00004 0.00000 0.00147 0.00150 2.11060 A15 2.12573 -0.00005 0.00000 0.00085 0.00078 2.12651 A16 1.74486 -0.00014 0.00000 -0.00133 -0.00134 1.74353 A17 2.22190 -0.00011 0.00000 -0.00611 -0.00621 2.21569 A18 1.97707 0.00000 0.00000 0.00169 0.00169 1.97877 A19 1.78089 0.00010 0.00000 0.00167 0.00167 1.78257 A20 1.52702 0.00008 0.00000 0.01168 0.01167 1.53869 A21 1.53308 0.00007 0.00000 -0.01073 -0.01076 1.52232 A22 1.57988 0.00016 0.00000 -0.00885 -0.00883 1.57106 A23 1.91900 -0.00018 0.00000 0.00054 0.00047 1.91948 A24 1.99093 0.00002 0.00000 0.00381 0.00386 1.99480 A25 2.11102 -0.00006 0.00000 -0.00383 -0.00386 2.10716 A26 2.10624 -0.00003 0.00000 0.00138 0.00138 2.10762 A27 1.38712 -0.00025 0.00000 0.00273 0.00263 1.38975 A28 1.33455 -0.00012 0.00000 -0.00032 -0.00037 1.33418 A29 2.10779 -0.00003 0.00000 -0.00073 -0.00074 2.10705 A30 2.11021 -0.00022 0.00000 -0.00070 -0.00068 2.10953 A31 1.99249 0.00017 0.00000 -0.00095 -0.00098 1.99151 A32 1.39252 -0.00014 0.00000 -0.00902 -0.00908 1.38343 D1 -1.38780 0.00009 0.00000 0.00416 0.00412 -1.38368 D2 2.13461 0.00039 0.00000 0.00781 0.00774 2.14235 D3 -0.58466 -0.00022 0.00000 0.00238 0.00237 -0.58229 D4 2.74311 -0.00033 0.00000 -0.00143 -0.00143 2.74168 D5 2.96599 0.00010 0.00000 0.00645 0.00643 2.97242 D6 0.01057 0.00000 0.00000 0.00264 0.00263 0.01321 D7 -0.86189 0.00016 0.00000 -0.01428 -0.01424 -0.87613 D8 0.00455 -0.00019 0.00000 -0.00247 -0.00248 0.00207 D9 -2.95314 -0.00010 0.00000 -0.00872 -0.00871 -2.96185 D10 -1.06933 -0.00014 0.00000 0.00378 0.00384 -1.06549 D11 2.96311 -0.00008 0.00000 0.00154 0.00150 2.96461 D12 0.00542 0.00001 0.00000 -0.00472 -0.00473 0.00069 D13 1.88923 -0.00003 0.00000 0.00778 0.00782 1.89705 D14 -2.98033 0.00018 0.00000 0.00825 0.00829 -2.97205 D15 0.58458 0.00020 0.00000 -0.00352 -0.00351 0.58107 D16 -1.05022 0.00022 0.00000 0.00998 0.01003 -1.04019 D17 -1.00793 0.00024 0.00000 0.02246 0.02239 -0.98553 D18 -0.02584 0.00008 0.00000 0.01441 0.01443 -0.01141 D19 -2.74411 0.00010 0.00000 0.00265 0.00263 -2.74148 D20 1.90428 0.00012 0.00000 0.01614 0.01618 1.92045 D21 1.94657 0.00014 0.00000 0.02863 0.02854 1.97510 D22 -1.48609 -0.00007 0.00000 0.00067 0.00060 -1.48549 D23 2.07882 -0.00006 0.00000 -0.01110 -0.01120 2.06762 D24 0.44402 -0.00004 0.00000 0.00240 0.00234 0.44637 D25 0.48632 -0.00002 0.00000 0.01488 0.01470 0.50102 D26 1.07062 0.00008 0.00000 -0.01387 -0.01387 1.05675 D27 -1.00371 0.00001 0.00000 -0.01904 -0.01909 -1.02280 D28 -3.08557 0.00005 0.00000 -0.01253 -0.01251 -3.09808 D29 -1.22383 -0.00002 0.00000 -0.01855 -0.01860 -1.24243 D30 0.92469 -0.00002 0.00000 -0.02080 -0.02083 0.90386 D31 0.95317 0.00001 0.00000 -0.01686 -0.01688 0.93629 D32 3.10169 0.00001 0.00000 -0.01910 -0.01911 3.08257 D33 2.93147 0.00003 0.00000 -0.01736 -0.01738 2.91409 D34 -1.20320 0.00003 0.00000 -0.01961 -0.01961 -1.22281 D35 -0.87999 0.00009 0.00000 0.01467 0.01482 -0.86517 D36 -1.97842 -0.00024 0.00000 0.01439 0.01445 -1.96397 D37 1.56707 -0.00006 0.00000 0.01044 0.01044 1.57752 D38 0.49939 0.00007 0.00000 0.00103 0.00094 0.50033 D39 2.05901 0.00037 0.00000 0.00317 0.00308 2.06209 D40 -1.48527 0.00018 0.00000 0.00577 0.00576 -1.47951 D41 -1.80476 0.00013 0.00000 0.01755 0.01755 -1.78721 D42 1.76052 0.00032 0.00000 0.02439 0.02436 1.78488 D43 2.70581 0.00002 0.00000 0.01204 0.01209 2.71791 D44 -0.01209 0.00021 0.00000 0.01888 0.01891 0.00681 D45 -0.00539 0.00020 0.00000 0.00739 0.00737 0.00199 D46 -2.72329 0.00039 0.00000 0.01424 0.01419 -2.70911 D47 -1.57602 -0.00011 0.00000 0.00371 0.00377 -1.57225 D48 1.96314 0.00012 0.00000 0.01008 0.01011 1.97325 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.035404 0.001800 NO RMS Displacement 0.010433 0.001200 NO Predicted change in Energy=-1.615457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701177 -1.499250 -0.284843 2 1 0 -0.273117 -2.489235 -0.410477 3 1 0 -1.782063 -1.488928 -0.328021 4 6 0 0.031391 -0.356850 -0.534752 5 6 0 1.419511 -0.320541 -0.280928 6 6 0 2.074374 -1.426431 0.219969 7 1 0 -0.475830 0.578839 -0.768294 8 1 0 1.928212 0.641970 -0.328057 9 1 0 3.098683 -1.358760 0.561462 10 1 0 1.772521 -2.436085 -0.038263 11 6 0 1.017017 -1.684436 2.033976 12 1 0 1.567338 -2.599198 2.214111 13 1 0 1.487928 -0.794190 2.435410 14 6 0 -0.342210 -1.714990 1.787861 15 1 0 -0.960909 -0.849045 1.990078 16 1 0 -0.883779 -2.652515 1.776594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085859 0.000000 3 H 1.081797 1.812273 0.000000 4 C 1.379923 2.157599 2.147779 0.000000 5 C 2.426250 2.754088 3.408434 1.411603 0.000000 6 C 2.822025 2.652871 3.895678 2.426394 1.379397 7 H 2.145451 3.095513 2.485105 1.089646 2.153771 8 H 3.391220 3.828456 4.278652 2.153670 1.089690 9 H 3.895498 3.686689 4.962843 3.407901 2.146424 10 H 2.656622 2.079904 3.690004 2.757037 2.158478 11 C 2.891956 2.878802 3.667711 3.054882 2.716798 12 H 3.549763 3.207464 4.348979 3.865683 3.382210 13 H 3.562172 3.751470 4.337286 3.336859 2.758173 14 C 2.114593 2.331720 2.569287 2.716367 3.054183 15 H 2.380229 2.987632 2.541127 2.757114 3.332143 16 H 2.369153 2.276587 2.567149 3.383775 3.869966 6 7 8 9 10 6 C 0.000000 7 H 3.391359 0.000000 8 H 2.144756 2.444833 0.000000 9 H 1.081853 4.277813 2.482774 0.000000 10 H 1.084989 3.831161 3.095584 1.810803 0.000000 11 C 2.115465 3.899195 3.438261 2.570544 2.330223 12 H 2.368347 4.813439 4.134974 2.571955 2.267575 13 H 2.377357 4.000659 3.145339 2.534750 2.982595 14 C 2.895070 3.437068 3.897073 3.670245 2.885619 15 H 3.560843 3.143687 3.992980 4.333710 3.755596 16 H 3.560482 4.133343 4.815649 4.360086 3.224357 11 12 13 14 15 11 C 0.000000 12 H 1.082632 0.000000 13 H 1.084179 1.820256 0.000000 14 C 1.381667 2.147065 2.148627 0.000000 15 H 2.147556 3.083060 2.489605 1.083301 0.000000 16 H 2.148592 2.490429 3.084218 1.082764 1.817699 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 -0.370089 1.412592 0.510769 2 1 0 -0.055789 1.036615 1.479762 3 1 0 -0.249879 2.482419 0.404442 4 6 0 -1.255768 0.714077 -0.284112 5 6 0 -1.264304 -0.697499 -0.285838 6 6 0 -0.389590 -1.409364 0.508428 7 1 0 -1.839660 1.235254 -1.042251 8 1 0 -1.854010 -1.209535 -1.045766 9 1 0 -0.283682 -2.480304 0.397626 10 1 0 -0.069772 -1.043241 1.478413 11 6 0 1.452285 -0.699337 -0.252198 12 1 0 1.973601 -1.253469 0.518035 13 1 0 1.288602 -1.255396 -1.168413 14 6 0 1.460268 0.682302 -0.256024 15 1 0 1.301242 1.234169 -1.174552 16 1 0 1.992534 1.236862 0.506559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971018 3.8667057 2.4550359 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 144.0410862662 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.001120 0.000259 0.023955 Ang= -2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112864554771 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.000485415 0.000216600 -0.000157330 2 1 -0.000203625 0.000015253 -0.000017782 3 1 0.000028573 0.000011384 0.000011452 4 6 -0.000005462 -0.000178848 0.000157626 5 6 -0.000310282 0.000077771 -0.000240618 6 6 0.000058241 0.000229689 -0.000010531 7 1 -0.000030983 -0.000034635 0.000013335 8 1 0.000013639 0.000002340 0.000017612 9 1 0.000057094 -0.000035662 0.000044068 10 1 -0.000058904 -0.000218742 -0.000191955 11 6 -0.000113683 0.000203267 0.000362549 12 1 0.000235243 0.000002504 0.000183417 13 1 -0.000276876 -0.000389552 -0.000256162 14 6 0.000034888 0.000078587 0.000327199 15 1 0.000102997 0.000085969 -0.000107201 16 1 -0.000016274 -0.000065925 -0.000135681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485415 RMS 0.000174217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433863 RMS 0.000093959 Search for a saddle point. Step number 17 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 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02998 0.00226 0.00671 0.01034 0.01218 Eigenvalues --- 0.01478 0.01581 0.01837 0.01921 0.02047 Eigenvalues --- 0.02298 0.02567 0.02861 0.03261 0.03686 Eigenvalues --- 0.03826 0.04506 0.04564 0.05611 0.06229 Eigenvalues --- 0.07532 0.08154 0.08717 0.09256 0.10748 Eigenvalues --- 0.11231 0.13038 0.18335 0.21305 0.23111 Eigenvalues --- 0.24568 0.25165 0.25983 0.26827 0.27307 Eigenvalues --- 0.27541 0.27680 0.28495 0.36505 0.61268 Eigenvalues --- 0.69382 0.77551 Eigenvectors required to have negative eigenvalues: R12 D3 D43 R13 D2 1 0.47989 0.25791 0.23759 0.23707 -0.23274 D48 D23 D15 D9 D10 1 -0.20263 -0.18022 -0.17669 -0.17215 -0.17089 RFO step: Lambda0=1.311096950D-06 Lambda=-7.63812322D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185234 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05198 -0.00010 0.00000 -0.00068 -0.00068 2.05129 R2 2.04430 -0.00003 0.00000 0.00022 0.00022 2.04452 R3 2.60768 -0.00037 0.00000 0.00021 0.00021 2.60789 R4 4.30213 0.00006 0.00000 -0.00075 -0.00076 4.30137 R5 2.66754 -0.00027 0.00000 -0.00156 -0.00156 2.66599 R6 2.05913 -0.00002 0.00000 0.00008 0.00008 2.05921 R7 2.60668 0.00011 0.00000 0.00130 0.00130 2.60799 R8 2.05922 0.00001 0.00000 -0.00002 -0.00002 2.05920 R9 5.21219 0.00003 0.00000 -0.00436 -0.00436 5.20783 R10 2.04441 0.00007 0.00000 0.00022 0.00022 2.04462 R11 2.05033 0.00022 0.00000 0.00114 0.00115 2.05148 R12 3.99765 0.00008 0.00000 -0.00418 -0.00418 3.99347 R13 4.47553 0.00003 0.00000 -0.00309 -0.00310 4.47243 R14 4.28510 0.00015 0.00000 0.00711 0.00711 4.29220 R15 2.04588 0.00011 0.00000 0.00008 0.00008 2.04596 R16 2.04880 -0.00043 0.00000 -0.00138 -0.00137 2.04743 R17 2.61097 -0.00014 0.00000 0.00040 0.00040 2.61137 R18 2.04714 -0.00001 0.00000 0.00004 0.00004 2.04718 R19 2.04613 0.00005 0.00000 0.00021 0.00021 2.04634 A1 1.98009 -0.00010 0.00000 -0.00138 -0.00138 1.97872 A2 2.12298 0.00024 0.00000 0.00195 0.00195 2.12493 A3 2.11216 -0.00012 0.00000 -0.00142 -0.00142 2.11074 A4 1.41871 0.00006 0.00000 -0.00011 -0.00010 1.41860 A5 2.10688 0.00001 0.00000 -0.00022 -0.00022 2.10666 A6 2.09740 -0.00005 0.00000 -0.00086 -0.00086 2.09654 A7 2.06485 0.00003 0.00000 0.00076 0.00076 2.06561 A8 2.10775 0.00002 0.00000 -0.00130 -0.00130 2.10646 A9 2.06463 0.00001 0.00000 0.00096 0.00096 2.06559 A10 1.76916 -0.00003 0.00000 -0.00002 -0.00002 1.76913 A11 2.09697 -0.00004 0.00000 -0.00003 -0.00003 2.09694 A12 1.03901 -0.00006 0.00000 -0.00035 -0.00036 1.03865 A13 1.75453 0.00005 0.00000 -0.00197 -0.00197 1.75256 A14 2.11060 0.00004 0.00000 0.00022 0.00022 2.11082 A15 2.12651 -0.00001 0.00000 -0.00111 -0.00111 2.12539 A16 1.74353 0.00000 0.00000 0.00144 0.00144 1.74496 A17 2.21569 0.00003 0.00000 0.00213 0.00212 2.21781 A18 1.97877 -0.00002 0.00000 -0.00027 -0.00027 1.97850 A19 1.78257 -0.00003 0.00000 -0.00127 -0.00127 1.78130 A20 1.53869 -0.00008 0.00000 -0.00379 -0.00379 1.53490 A21 1.52232 0.00003 0.00000 0.00271 0.00271 1.52503 A22 1.57106 0.00000 0.00000 -0.00020 -0.00020 1.57085 A23 1.91948 -0.00003 0.00000 -0.00085 -0.00085 1.91862 A24 1.99480 -0.00006 0.00000 -0.00203 -0.00203 1.99276 A25 2.10716 0.00017 0.00000 0.00362 0.00362 2.11078 A26 2.10762 -0.00008 0.00000 -0.00143 -0.00143 2.10619 A27 1.38975 0.00003 0.00000 -0.00231 -0.00231 1.38744 A28 1.33418 0.00010 0.00000 0.00214 0.00214 1.33632 A29 2.10705 -0.00014 0.00000 -0.00127 -0.00127 2.10578 A30 2.10953 0.00012 0.00000 0.00047 0.00047 2.11000 A31 1.99151 0.00007 0.00000 0.00103 0.00103 1.99255 A32 1.38343 0.00007 0.00000 0.00118 0.00118 1.38461 D1 -1.38368 0.00002 0.00000 -0.00096 -0.00096 -1.38464 D2 2.14235 0.00003 0.00000 0.00168 0.00169 2.14403 D3 -0.58229 -0.00001 0.00000 -0.00449 -0.00449 -0.58678 D4 2.74168 -0.00002 0.00000 -0.00254 -0.00254 2.73914 D5 2.97242 -0.00002 0.00000 -0.00174 -0.00174 2.97068 D6 0.01321 -0.00002 0.00000 0.00021 0.00021 0.01342 D7 -0.87613 0.00003 0.00000 0.00322 0.00322 -0.87292 D8 0.00207 -0.00006 0.00000 0.00049 0.00049 0.00256 D9 -2.96185 -0.00002 0.00000 0.00280 0.00279 -2.95905 D10 -1.06549 0.00002 0.00000 0.00079 0.00079 -1.06469 D11 2.96461 -0.00006 0.00000 -0.00159 -0.00159 2.96302 D12 0.00069 -0.00002 0.00000 0.00072 0.00072 0.00141 D13 1.89705 0.00002 0.00000 -0.00129 -0.00129 1.89577 D14 -2.97205 0.00002 0.00000 -0.00056 -0.00056 -2.97261 D15 0.58107 0.00003 0.00000 0.00289 0.00289 0.58396 D16 -1.04019 0.00000 0.00000 -0.00102 -0.00102 -1.04121 D17 -0.98553 -0.00004 0.00000 -0.00426 -0.00427 -0.98980 D18 -0.01141 -0.00001 0.00000 -0.00281 -0.00281 -0.01422 D19 -2.74148 0.00000 0.00000 0.00064 0.00064 -2.74084 D20 1.92045 -0.00004 0.00000 -0.00327 -0.00327 1.91718 D21 1.97510 -0.00007 0.00000 -0.00651 -0.00652 1.96858 D22 -1.48549 -0.00006 0.00000 0.00001 0.00001 -1.48548 D23 2.06762 -0.00005 0.00000 0.00346 0.00346 2.07108 D24 0.44637 -0.00009 0.00000 -0.00045 -0.00045 0.44591 D25 0.50102 -0.00012 0.00000 -0.00369 -0.00370 0.49732 D26 1.05675 0.00000 0.00000 0.00196 0.00196 1.05871 D27 -1.02280 -0.00004 0.00000 0.00342 0.00342 -1.01939 D28 -3.09808 0.00003 0.00000 0.00229 0.00229 -3.09579 D29 -1.24243 0.00000 0.00000 0.00387 0.00387 -1.23856 D30 0.90386 -0.00009 0.00000 0.00202 0.00202 0.90588 D31 0.93629 0.00003 0.00000 0.00420 0.00420 0.94049 D32 3.08257 -0.00006 0.00000 0.00235 0.00235 3.08493 D33 2.91409 0.00001 0.00000 0.00445 0.00445 2.91854 D34 -1.22281 -0.00008 0.00000 0.00260 0.00260 -1.22021 D35 -0.86517 -0.00006 0.00000 -0.00415 -0.00413 -0.86930 D36 -1.96397 -0.00003 0.00000 -0.00179 -0.00177 -1.96575 D37 1.57752 -0.00008 0.00000 -0.00176 -0.00175 1.57577 D38 0.50033 0.00001 0.00000 -0.00041 -0.00041 0.49992 D39 2.06209 -0.00005 0.00000 -0.00014 -0.00015 2.06194 D40 -1.47951 0.00007 0.00000 0.00110 0.00110 -1.47842 D41 -1.78721 0.00008 0.00000 -0.00061 -0.00061 -1.78782 D42 1.78488 -0.00005 0.00000 -0.00150 -0.00150 1.78338 D43 2.71791 0.00008 0.00000 -0.00224 -0.00223 2.71567 D44 0.00681 -0.00005 0.00000 -0.00313 -0.00312 0.00369 D45 0.00199 0.00002 0.00000 -0.00218 -0.00218 -0.00019 D46 -2.70911 -0.00012 0.00000 -0.00307 -0.00307 -2.71217 D47 -1.57225 0.00003 0.00000 -0.00138 -0.00138 -1.57363 D48 1.97325 -0.00005 0.00000 -0.00169 -0.00169 1.97156 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.008105 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-3.163478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700424 -1.499044 -0.284581 2 1 0 -0.275396 -2.489686 -0.412199 3 1 0 -1.781435 -1.487079 -0.327080 4 6 0 0.032133 -0.356714 -0.535453 5 6 0 1.419307 -0.320207 -0.281068 6 6 0 2.072743 -1.427220 0.221109 7 1 0 -0.476021 0.578657 -0.768430 8 1 0 1.928484 0.642140 -0.326122 9 1 0 3.097083 -1.360950 0.563151 10 1 0 1.770571 -2.436705 -0.039951 11 6 0 1.017616 -1.684190 2.033981 12 1 0 1.571628 -2.596193 2.217028 13 1 0 1.486241 -0.792619 2.433181 14 6 0 -0.341708 -1.716022 1.787384 15 1 0 -0.960145 -0.849863 1.989583 16 1 0 -0.882785 -2.653952 1.775293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085498 0.000000 3 H 1.081912 1.811248 0.000000 4 C 1.380034 2.158549 2.147131 0.000000 5 C 2.425475 2.756057 3.407119 1.410779 0.000000 6 C 2.819812 2.653992 3.893429 2.425379 1.380087 7 H 2.145066 3.095461 2.483176 1.089687 2.153543 8 H 3.390804 3.830512 4.277508 2.153526 1.089679 9 H 3.893428 3.687678 4.960682 3.407248 2.147274 10 H 2.654217 2.080230 3.687951 2.755730 2.158955 11 C 2.891656 2.881753 3.667173 3.055383 2.716847 12 H 3.553027 3.214914 4.352660 3.868005 3.382868 13 H 3.559040 3.752277 4.333477 3.334251 2.755866 14 C 2.113952 2.332620 2.568305 2.717176 3.054171 15 H 2.379225 2.987718 2.539191 2.757466 3.331394 16 H 2.368575 2.276186 2.566931 3.384364 3.869704 6 7 8 9 10 6 C 0.000000 7 H 3.391007 0.000000 8 H 2.145349 2.445672 0.000000 9 H 1.081969 4.278114 2.483706 0.000000 10 H 1.085596 3.830178 3.096144 1.811247 0.000000 11 C 2.113252 3.899351 3.436798 2.567491 2.331183 12 H 2.366708 4.815132 4.133008 2.566739 2.271337 13 H 2.374861 3.997647 3.141315 2.532750 2.983327 14 C 2.892438 3.437408 3.896357 3.667439 2.884485 15 H 3.557985 3.143514 3.991583 4.330938 3.754183 16 H 3.557458 4.133490 4.814914 4.356661 3.222205 11 12 13 14 15 11 C 0.000000 12 H 1.082674 0.000000 13 H 1.083452 1.818486 0.000000 14 C 1.381877 2.149452 2.147353 0.000000 15 H 2.147001 3.084035 2.486938 1.083320 0.000000 16 H 2.149159 2.494516 3.083774 1.082877 1.818418 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 -0.380381 1.409299 0.510048 2 1 0 -0.063964 1.039368 1.480273 3 1 0 -0.268314 2.479905 0.401517 4 6 0 -1.261914 0.704151 -0.283779 5 6 0 -1.259507 -0.706625 -0.285524 6 6 0 -0.377460 -1.410511 0.508943 7 1 0 -1.849096 1.221544 -1.042026 8 1 0 -1.843853 -1.224119 -1.045879 9 1 0 -0.262525 -2.480773 0.399465 10 1 0 -0.062523 -1.040861 1.479867 11 6 0 1.457086 -0.689203 -0.252629 12 1 0 1.983335 -1.243403 0.514253 13 1 0 1.294987 -1.244185 -1.168919 14 6 0 1.455092 0.692669 -0.255636 15 1 0 1.291555 1.242744 -1.174470 16 1 0 1.982903 1.251103 0.507377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4006823 3.8669857 2.4561714 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 144.0546537898 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000174 -0.000142 -0.003718 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860929661 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 0.000001004 -0.000051658 0.000257327 2 1 0.000000002 -0.000037339 -0.000033154 3 1 -0.000009586 -0.000008600 0.000005587 4 6 -0.000009405 0.000120231 0.000212012 5 6 -0.000026885 -0.000073430 0.000016702 6 6 -0.000078155 0.000006246 0.000190649 7 1 0.000004823 -0.000011312 -0.000053433 8 1 0.000035104 -0.000043233 -0.000077380 9 1 -0.000011608 0.000002123 -0.000008039 10 1 0.000034767 0.000033251 -0.000127606 11 6 0.000428536 0.000213277 -0.000293864 12 1 -0.000075709 -0.000106856 0.000162028 13 1 -0.000111110 -0.000022196 0.000084554 14 6 -0.000234589 -0.000052847 -0.000298843 15 1 0.000026145 0.000030052 -0.000037824 16 1 0.000026665 0.000002291 0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428536 RMS 0.000124214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209022 RMS 0.000062030 Search for a saddle point. Step number 18 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 10 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03955 0.00165 0.00648 0.00982 0.01235 Eigenvalues --- 0.01344 0.01688 0.01812 0.01908 0.02123 Eigenvalues --- 0.02308 0.02605 0.02852 0.03383 0.03701 Eigenvalues --- 0.03861 0.04561 0.04623 0.05600 0.06274 Eigenvalues --- 0.07534 0.08154 0.08719 0.09337 0.10653 Eigenvalues --- 0.11234 0.13018 0.18718 0.21169 0.23149 Eigenvalues --- 0.24577 0.25177 0.25986 0.26827 0.27309 Eigenvalues --- 0.27545 0.27682 0.28505 0.36524 0.61282 Eigenvalues --- 0.69363 0.77582 Eigenvectors required to have negative eigenvalues: R12 D3 D43 D2 R13 1 -0.47688 -0.28289 -0.24743 0.24564 -0.21428 D23 D15 D48 D9 D39 1 0.19214 0.18804 0.17230 0.17108 0.16830 RFO step: Lambda0=1.956172564D-06 Lambda=-2.97721785D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220802 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05129 0.00003 0.00000 0.00047 0.00047 2.05176 R2 2.04452 0.00001 0.00000 -0.00012 -0.00012 2.04439 R3 2.60789 0.00007 0.00000 -0.00045 -0.00045 2.60744 R4 4.30137 -0.00020 0.00000 0.00116 0.00117 4.30253 R5 2.66599 -0.00001 0.00000 0.00110 0.00110 2.66709 R6 2.05921 0.00000 0.00000 -0.00007 -0.00007 2.05914 R7 2.60799 -0.00003 0.00000 -0.00082 -0.00082 2.60717 R8 2.05920 -0.00002 0.00000 -0.00010 -0.00010 2.05910 R9 5.20783 -0.00014 0.00000 -0.00355 -0.00355 5.20428 R10 2.04462 -0.00001 0.00000 -0.00013 -0.00013 2.04450 R11 2.05148 -0.00003 0.00000 -0.00016 -0.00016 2.05132 R12 3.99347 -0.00014 0.00000 0.00300 0.00300 3.99647 R13 4.47243 0.00003 0.00000 0.00544 0.00544 4.47787 R14 4.29220 0.00007 0.00000 0.00952 0.00952 4.30173 R15 2.04596 0.00005 0.00000 0.00007 0.00007 2.04603 R16 2.04743 -0.00002 0.00000 -0.00019 -0.00019 2.04724 R17 2.61137 0.00020 0.00000 -0.00033 -0.00033 2.61104 R18 2.04718 0.00000 0.00000 -0.00001 -0.00001 2.04717 R19 2.04634 0.00000 0.00000 -0.00020 -0.00020 2.04614 A1 1.97872 0.00002 0.00000 0.00031 0.00031 1.97902 A2 2.12493 -0.00007 0.00000 -0.00025 -0.00025 2.12467 A3 2.11074 0.00002 0.00000 0.00093 0.00093 2.11167 A4 1.41860 -0.00021 0.00000 0.00170 0.00170 1.42030 A5 2.10666 0.00000 0.00000 0.00018 0.00018 2.10684 A6 2.09654 0.00001 0.00000 0.00060 0.00060 2.09715 A7 2.06561 0.00000 0.00000 -0.00037 -0.00037 2.06524 A8 2.10646 -0.00003 0.00000 0.00017 0.00016 2.10662 A9 2.06559 0.00002 0.00000 -0.00004 -0.00004 2.06555 A10 1.76913 -0.00009 0.00000 -0.00176 -0.00176 1.76737 A11 2.09694 0.00000 0.00000 0.00024 0.00024 2.09718 A12 1.03865 0.00004 0.00000 0.00300 0.00300 1.04165 A13 1.75256 0.00001 0.00000 0.00083 0.00083 1.75339 A14 2.11082 0.00000 0.00000 0.00032 0.00032 2.11114 A15 2.12539 0.00000 0.00000 0.00009 0.00009 2.12548 A16 1.74496 -0.00006 0.00000 -0.00170 -0.00170 1.74327 A17 2.21781 -0.00005 0.00000 -0.00209 -0.00209 2.21572 A18 1.97850 -0.00001 0.00000 0.00001 0.00000 1.97850 A19 1.78130 0.00004 0.00000 0.00030 0.00030 1.78159 A20 1.53490 0.00004 0.00000 -0.00093 -0.00093 1.53397 A21 1.52503 0.00003 0.00000 0.00048 0.00048 1.52550 A22 1.57085 0.00007 0.00000 0.00119 0.00119 1.57204 A23 1.91862 -0.00006 0.00000 -0.00065 -0.00066 1.91797 A24 1.99276 0.00000 0.00000 0.00040 0.00040 1.99316 A25 2.11078 -0.00005 0.00000 -0.00086 -0.00086 2.10992 A26 2.10619 0.00002 0.00000 -0.00028 -0.00028 2.10591 A27 1.38744 -0.00008 0.00000 -0.00256 -0.00256 1.38488 A28 1.33632 -0.00006 0.00000 0.00098 0.00098 1.33730 A29 2.10578 0.00000 0.00000 0.00031 0.00031 2.10609 A30 2.11000 -0.00007 0.00000 0.00013 0.00013 2.11014 A31 1.99255 0.00004 0.00000 0.00034 0.00034 1.99289 A32 1.38461 -0.00006 0.00000 0.00021 0.00021 1.38482 D1 -1.38464 0.00004 0.00000 -0.00035 -0.00035 -1.38499 D2 2.14403 0.00013 0.00000 -0.00324 -0.00324 2.14079 D3 -0.58678 -0.00005 0.00000 0.00401 0.00401 -0.58277 D4 2.73914 -0.00011 0.00000 0.00141 0.00141 2.74055 D5 2.97068 0.00004 0.00000 0.00107 0.00107 2.97175 D6 0.01342 -0.00001 0.00000 -0.00153 -0.00153 0.01188 D7 -0.87292 0.00006 0.00000 0.00132 0.00132 -0.87159 D8 0.00256 -0.00007 0.00000 -0.00229 -0.00229 0.00027 D9 -2.95905 -0.00004 0.00000 -0.00463 -0.00463 -2.96368 D10 -1.06469 -0.00007 0.00000 -0.00477 -0.00477 -1.06946 D11 2.96302 -0.00001 0.00000 0.00037 0.00037 2.96339 D12 0.00141 0.00002 0.00000 -0.00198 -0.00198 -0.00057 D13 1.89577 -0.00002 0.00000 -0.00211 -0.00211 1.89365 D14 -2.97261 0.00005 0.00000 -0.00009 -0.00009 -2.97269 D15 0.58396 0.00007 0.00000 -0.00127 -0.00127 0.58269 D16 -1.04121 0.00006 0.00000 -0.00079 -0.00079 -1.04200 D17 -0.98980 0.00006 0.00000 -0.00328 -0.00327 -0.99308 D18 -0.01422 0.00002 0.00000 0.00227 0.00227 -0.01195 D19 -2.74084 0.00004 0.00000 0.00109 0.00109 -2.73975 D20 1.91718 0.00003 0.00000 0.00157 0.00157 1.91874 D21 1.96858 0.00003 0.00000 -0.00092 -0.00092 1.96767 D22 -1.48548 -0.00001 0.00000 -0.00060 -0.00060 -1.48608 D23 2.07108 0.00000 0.00000 -0.00178 -0.00178 2.06930 D24 0.44591 0.00000 0.00000 -0.00130 -0.00130 0.44461 D25 0.49732 -0.00001 0.00000 -0.00379 -0.00379 0.49353 D26 1.05871 0.00002 0.00000 0.00384 0.00384 1.06255 D27 -1.01939 0.00001 0.00000 0.00295 0.00296 -1.01643 D28 -3.09579 0.00002 0.00000 0.00349 0.00349 -3.09230 D29 -1.23856 0.00000 0.00000 0.00449 0.00449 -1.23407 D30 0.90588 0.00004 0.00000 0.00455 0.00455 0.91042 D31 0.94049 0.00000 0.00000 0.00429 0.00429 0.94478 D32 3.08493 0.00003 0.00000 0.00435 0.00435 3.08927 D33 2.91854 0.00000 0.00000 0.00441 0.00441 2.92295 D34 -1.22021 0.00003 0.00000 0.00447 0.00447 -1.21575 D35 -0.86930 0.00004 0.00000 -0.00273 -0.00273 -0.87203 D36 -1.96575 -0.00010 0.00000 -0.00249 -0.00249 -1.96824 D37 1.57577 -0.00003 0.00000 -0.00054 -0.00054 1.57523 D38 0.49992 0.00002 0.00000 -0.00061 -0.00062 0.49930 D39 2.06194 0.00013 0.00000 0.00156 0.00156 2.06351 D40 -1.47842 0.00005 0.00000 -0.00053 -0.00053 -1.47895 D41 -1.78782 0.00002 0.00000 -0.00100 -0.00100 -1.78882 D42 1.78338 0.00008 0.00000 -0.00323 -0.00323 1.78015 D43 2.71567 0.00000 0.00000 -0.00202 -0.00202 2.71366 D44 0.00369 0.00006 0.00000 -0.00425 -0.00425 -0.00056 D45 -0.00019 0.00007 0.00000 -0.00008 -0.00008 -0.00027 D46 -2.71217 0.00013 0.00000 -0.00231 -0.00232 -2.71449 D47 -1.57363 -0.00005 0.00000 -0.00173 -0.00173 -1.57536 D48 1.97156 0.00002 0.00000 -0.00382 -0.00382 1.96774 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008829 0.001800 NO RMS Displacement 0.002209 0.001200 NO Predicted change in Energy=-5.099492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701110 -1.498154 -0.285718 2 1 0 -0.275406 -2.488753 -0.413523 3 1 0 -1.782075 -1.486534 -0.327816 4 6 0 0.031846 -0.355718 -0.533626 5 6 0 1.419883 -0.320708 -0.280500 6 6 0 2.072794 -1.428322 0.219840 7 1 0 -0.475248 0.580452 -0.765530 8 1 0 1.930246 0.640863 -0.327376 9 1 0 3.097503 -1.363498 0.560842 10 1 0 1.768932 -2.437312 -0.040808 11 6 0 1.017637 -1.682461 2.034943 12 1 0 1.572426 -2.593280 2.221700 13 1 0 1.483838 -0.789058 2.432617 14 6 0 -0.341319 -1.717681 1.787761 15 1 0 -0.961995 -0.852659 1.987939 16 1 0 -0.880060 -2.656823 1.775079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085746 0.000000 3 H 1.081846 1.811585 0.000000 4 C 1.379799 2.158395 2.147420 0.000000 5 C 2.425906 2.755381 3.407921 1.411363 0.000000 6 C 2.820463 2.653245 3.894012 2.425626 1.379654 7 H 2.145189 3.095782 2.484315 1.089650 2.153802 8 H 3.391337 3.829729 4.278685 2.153981 1.089626 9 H 3.894131 3.686746 4.961363 3.407599 2.147016 10 H 2.653886 2.078673 3.687276 2.755608 2.158542 11 C 2.893705 2.883930 3.668706 3.054436 2.716146 12 H 3.557445 3.220219 4.356328 3.869354 3.383616 13 H 3.558955 3.752921 4.332741 3.330865 2.753987 14 C 2.115882 2.333355 2.569994 2.717174 3.054680 15 H 2.377865 2.985838 2.537134 2.755533 3.331986 16 H 2.370954 2.276803 2.570093 3.384787 3.869442 6 7 8 9 10 6 C 0.000000 7 H 3.390966 0.000000 8 H 2.145063 2.445819 0.000000 9 H 1.081902 4.278172 2.483724 0.000000 10 H 1.085509 3.829944 3.095692 1.811121 0.000000 11 C 2.114839 3.897708 3.436749 2.569154 2.333021 12 H 2.369586 4.815505 4.133462 2.568398 2.276375 13 H 2.377375 3.992708 3.140305 2.537210 2.985942 14 C 2.893104 3.437826 3.898274 3.668279 2.883521 15 H 3.559145 3.142025 3.994540 4.333254 3.752986 16 H 3.556309 4.135036 4.815898 4.355234 3.219129 11 12 13 14 15 11 C 0.000000 12 H 1.082710 0.000000 13 H 1.083354 1.818667 0.000000 14 C 1.381702 2.148813 2.146946 0.000000 15 H 2.147027 3.083456 2.486742 1.083316 0.000000 16 H 2.148991 2.493631 3.083653 1.082770 1.818525 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 -0.381460 1.410249 0.509931 2 1 0 -0.065646 1.039469 1.480307 3 1 0 -0.268519 2.480723 0.401664 4 6 0 -1.260611 0.704552 -0.285637 5 6 0 -1.259124 -0.706810 -0.285547 6 6 0 -0.378679 -1.410213 0.510371 7 1 0 -1.847088 1.220968 -1.045043 8 1 0 -1.844828 -1.224850 -1.044409 9 1 0 -0.264299 -2.480639 0.402589 10 1 0 -0.063478 -1.039203 1.480593 11 6 0 1.456789 -0.689841 -0.254263 12 1 0 1.985193 -1.245758 0.509941 13 1 0 1.292846 -1.242053 -1.171781 14 6 0 1.456347 0.691861 -0.253836 15 1 0 1.292324 1.244688 -1.170925 16 1 0 1.983927 1.247873 0.510951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983638 3.8657267 2.4557432 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 144.0437259511 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000177 0.000169 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860357363 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 0.000204219 0.000132770 -0.000133286 2 1 -0.000076974 0.000064705 0.000037742 3 1 0.000008891 0.000010303 0.000000972 4 6 -0.000080742 -0.000144335 0.000031463 5 6 -0.000059199 -0.000100970 -0.000122642 6 6 0.000082558 0.000104440 -0.000096971 7 1 -0.000017121 -0.000010527 0.000018794 8 1 -0.000012611 0.000007890 0.000038672 9 1 0.000011091 0.000000064 0.000021378 10 1 -0.000022949 -0.000019669 0.000008148 11 6 -0.000224304 -0.000013308 0.000166346 12 1 0.000051256 -0.000033895 -0.000034506 13 1 -0.000009024 -0.000002520 -0.000022441 14 6 0.000115648 -0.000007996 0.000203144 15 1 0.000024462 0.000015214 -0.000042254 16 1 0.000004799 -0.000002165 -0.000074558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224304 RMS 0.000082119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245998 RMS 0.000039517 Search for a saddle point. Step number 19 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 10 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04137 0.00213 0.00665 0.01006 0.01216 Eigenvalues --- 0.01266 0.01697 0.01798 0.01900 0.02113 Eigenvalues --- 0.02305 0.02613 0.02847 0.03429 0.03721 Eigenvalues --- 0.03894 0.04558 0.04604 0.05613 0.06300 Eigenvalues --- 0.07543 0.08154 0.08729 0.09383 0.10621 Eigenvalues --- 0.11241 0.12992 0.18621 0.21122 0.23123 Eigenvalues --- 0.24576 0.25146 0.25990 0.26828 0.27311 Eigenvalues --- 0.27548 0.27683 0.28510 0.36538 0.61311 Eigenvalues --- 0.69337 0.77595 Eigenvectors required to have negative eigenvalues: R12 D3 D2 D43 R13 1 0.45024 0.31331 -0.27920 0.22052 0.19969 D48 D15 D23 D10 D9 1 -0.19968 -0.18824 -0.18651 -0.17989 -0.17884 RFO step: Lambda0=6.163285205D-07 Lambda=-7.88619139D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054167 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05176 -0.00008 0.00000 -0.00036 -0.00036 2.05140 R2 2.04439 -0.00001 0.00000 0.00010 0.00010 2.04449 R3 2.60744 -0.00025 0.00000 0.00003 0.00003 2.60747 R4 4.30253 0.00004 0.00000 -0.00164 -0.00164 4.30090 R5 2.66709 -0.00005 0.00000 -0.00059 -0.00059 2.66650 R6 2.05914 -0.00001 0.00000 0.00005 0.00005 2.05919 R7 2.60717 -0.00003 0.00000 0.00027 0.00027 2.60744 R8 2.05910 0.00000 0.00000 0.00007 0.00007 2.05917 R9 5.20428 0.00006 0.00000 0.00144 0.00144 5.20572 R10 2.04450 0.00002 0.00000 0.00004 0.00004 2.04454 R11 2.05132 0.00002 0.00000 0.00007 0.00007 2.05139 R12 3.99647 0.00008 0.00000 -0.00108 -0.00108 3.99539 R13 4.47787 0.00002 0.00000 -0.00122 -0.00122 4.47665 R14 4.30173 0.00000 0.00000 -0.00120 -0.00120 4.30052 R15 2.04603 0.00004 0.00000 0.00014 0.00014 2.04617 R16 2.04724 -0.00003 0.00000 0.00017 0.00017 2.04741 R17 2.61104 -0.00014 0.00000 0.00016 0.00016 2.61120 R18 2.04717 -0.00001 0.00000 0.00001 0.00001 2.04718 R19 2.04614 -0.00001 0.00000 0.00009 0.00009 2.04623 A1 1.97902 -0.00002 0.00000 -0.00022 -0.00022 1.97881 A2 2.12467 0.00007 0.00000 0.00026 0.00026 2.12494 A3 2.11167 -0.00004 0.00000 -0.00049 -0.00049 2.11118 A4 1.42030 0.00009 0.00000 -0.00035 -0.00035 1.41995 A5 2.10684 0.00000 0.00000 -0.00008 -0.00008 2.10676 A6 2.09715 -0.00002 0.00000 -0.00032 -0.00032 2.09683 A7 2.06524 0.00002 0.00000 0.00025 0.00025 2.06549 A8 2.10662 0.00004 0.00000 0.00015 0.00015 2.10677 A9 2.06555 -0.00002 0.00000 -0.00008 -0.00008 2.06547 A10 1.76737 0.00002 0.00000 0.00008 0.00008 1.76745 A11 2.09718 -0.00002 0.00000 -0.00029 -0.00029 2.09689 A12 1.04165 -0.00001 0.00000 -0.00089 -0.00089 1.04077 A13 1.75339 -0.00001 0.00000 -0.00038 -0.00038 1.75301 A14 2.11114 0.00002 0.00000 0.00002 0.00002 2.11116 A15 2.12548 -0.00002 0.00000 -0.00042 -0.00042 2.12506 A16 1.74327 0.00001 0.00000 0.00081 0.00081 1.74408 A17 2.21572 0.00002 0.00000 0.00094 0.00094 2.21666 A18 1.97850 0.00001 0.00000 0.00009 0.00009 1.97859 A19 1.78159 -0.00002 0.00000 -0.00032 -0.00032 1.78127 A20 1.53397 -0.00002 0.00000 -0.00017 -0.00017 1.53380 A21 1.52550 0.00000 0.00000 0.00022 0.00022 1.52573 A22 1.57204 -0.00001 0.00000 -0.00010 -0.00010 1.57194 A23 1.91797 0.00000 0.00000 -0.00001 -0.00001 1.91796 A24 1.99316 0.00001 0.00000 0.00005 0.00004 1.99320 A25 2.10992 0.00003 0.00000 0.00037 0.00037 2.11029 A26 2.10591 -0.00003 0.00000 -0.00030 -0.00030 2.10561 A27 1.38488 0.00003 0.00000 0.00026 0.00026 1.38515 A28 1.33730 0.00001 0.00000 -0.00024 -0.00024 1.33706 A29 2.10609 -0.00004 0.00000 -0.00032 -0.00032 2.10577 A30 2.11014 0.00006 0.00000 0.00003 0.00003 2.11016 A31 1.99289 0.00001 0.00000 0.00021 0.00021 1.99310 A32 1.38482 0.00003 0.00000 0.00056 0.00056 1.38538 D1 -1.38499 0.00000 0.00000 0.00000 0.00000 -1.38499 D2 2.14079 -0.00002 0.00000 0.00134 0.00134 2.14213 D3 -0.58277 0.00001 0.00000 -0.00190 -0.00190 -0.58467 D4 2.74055 0.00002 0.00000 -0.00102 -0.00102 2.73953 D5 2.97175 -0.00001 0.00000 -0.00054 -0.00054 2.97121 D6 0.01188 0.00000 0.00000 0.00034 0.00034 0.01222 D7 -0.87159 -0.00001 0.00000 0.00053 0.00053 -0.87107 D8 0.00027 0.00000 0.00000 0.00003 0.00003 0.00030 D9 -2.96368 0.00001 0.00000 0.00146 0.00146 -2.96222 D10 -1.06946 0.00000 0.00000 0.00103 0.00103 -1.06844 D11 2.96339 -0.00001 0.00000 -0.00089 -0.00089 2.96250 D12 -0.00057 0.00000 0.00000 0.00054 0.00054 -0.00003 D13 1.89365 -0.00001 0.00000 0.00011 0.00011 1.89376 D14 -2.97269 0.00000 0.00000 0.00066 0.00066 -2.97204 D15 0.58269 -0.00001 0.00000 0.00152 0.00152 0.58421 D16 -1.04200 0.00000 0.00000 0.00084 0.00084 -1.04116 D17 -0.99308 0.00001 0.00000 0.00134 0.00134 -0.99174 D18 -0.01195 -0.00001 0.00000 -0.00078 -0.00078 -0.01273 D19 -2.73975 -0.00002 0.00000 0.00009 0.00009 -2.73967 D20 1.91874 -0.00002 0.00000 -0.00060 -0.00060 1.91814 D21 1.96767 0.00000 0.00000 -0.00010 -0.00010 1.96757 D22 -1.48608 0.00000 0.00000 0.00010 0.00010 -1.48598 D23 2.06930 -0.00001 0.00000 0.00097 0.00097 2.07026 D24 0.44461 -0.00001 0.00000 0.00028 0.00028 0.44489 D25 0.49353 0.00001 0.00000 0.00078 0.00078 0.49431 D26 1.06255 0.00002 0.00000 -0.00002 -0.00002 1.06253 D27 -1.01643 -0.00002 0.00000 -0.00024 -0.00024 -1.01667 D28 -3.09230 0.00000 0.00000 -0.00022 -0.00022 -3.09252 D29 -1.23407 -0.00001 0.00000 -0.00075 -0.00075 -1.23482 D30 0.91042 -0.00004 0.00000 -0.00111 -0.00111 0.90931 D31 0.94478 0.00001 0.00000 -0.00053 -0.00053 0.94425 D32 3.08927 -0.00003 0.00000 -0.00089 -0.00089 3.08838 D33 2.92295 0.00001 0.00000 -0.00040 -0.00040 2.92254 D34 -1.21575 -0.00002 0.00000 -0.00077 -0.00077 -1.21651 D35 -0.87203 -0.00001 0.00000 0.00042 0.00042 -0.87161 D36 -1.96824 0.00003 0.00000 0.00021 0.00021 -1.96802 D37 1.57523 -0.00001 0.00000 -0.00001 -0.00001 1.57522 D38 0.49930 -0.00001 0.00000 0.00000 0.00000 0.49930 D39 2.06351 -0.00006 0.00000 -0.00024 -0.00024 2.06327 D40 -1.47895 0.00000 0.00000 0.00015 0.00015 -1.47879 D41 -1.78882 0.00001 0.00000 -0.00018 -0.00018 -1.78900 D42 1.78015 -0.00005 0.00000 0.00000 0.00000 1.78015 D43 2.71366 0.00004 0.00000 -0.00014 -0.00014 2.71352 D44 -0.00056 -0.00002 0.00000 0.00005 0.00005 -0.00051 D45 -0.00027 -0.00001 0.00000 -0.00046 -0.00046 -0.00073 D46 -2.71449 -0.00007 0.00000 -0.00028 -0.00028 -2.71477 D47 -1.57536 0.00000 0.00000 0.00006 0.00006 -1.57530 D48 1.96774 -0.00004 0.00000 0.00035 0.00035 1.96809 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002017 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-8.614984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700979 -1.498154 -0.285181 2 1 0 -0.276168 -2.488851 -0.413557 3 1 0 -1.782001 -1.485900 -0.326962 4 6 0 0.032032 -0.355976 -0.534197 5 6 0 1.419752 -0.320877 -0.281083 6 6 0 2.072772 -1.428095 0.220392 7 1 0 -0.475358 0.580033 -0.766210 8 1 0 1.929906 0.640868 -0.327526 9 1 0 3.097301 -1.362785 0.561909 10 1 0 1.769485 -2.437198 -0.040647 11 6 0 1.017728 -1.682838 2.034810 12 1 0 1.572669 -2.593738 2.221154 13 1 0 1.483908 -0.789443 2.432764 14 6 0 -0.341303 -1.717614 1.787504 15 1 0 -0.961537 -0.852426 1.988352 16 1 0 -0.880313 -2.656652 1.774305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081899 1.811337 0.000000 4 C 1.379813 2.158402 2.147182 0.000000 5 C 2.425592 2.755686 3.407434 1.411050 0.000000 6 C 2.820320 2.654169 3.893869 2.425584 1.379798 7 H 2.145030 3.095496 2.483613 1.089674 2.153701 8 H 3.390983 3.830054 4.278014 2.153680 1.089665 9 H 3.893946 3.687798 4.961133 3.407489 2.147179 10 H 2.654203 2.080006 3.687818 2.755688 2.158457 11 C 2.893168 2.884152 3.668138 3.054825 2.716601 12 H 3.556894 3.220389 4.355917 3.869508 3.383854 13 H 3.558543 3.753319 4.332125 3.331469 2.754747 14 C 2.115078 2.333178 2.569100 2.717302 3.054708 15 H 2.377773 2.986099 2.536756 2.756246 3.332178 16 H 2.369760 2.275937 2.568857 3.384474 3.869207 6 7 8 9 10 6 C 0.000000 7 H 3.391007 0.000000 8 H 2.145048 2.445699 0.000000 9 H 1.081924 4.278123 2.483652 0.000000 10 H 1.085548 3.830071 3.095566 1.811225 0.000000 11 C 2.114268 3.898154 3.436905 2.568364 2.332750 12 H 2.368940 4.815764 4.133530 2.567653 2.275738 13 H 2.376810 3.993447 3.140685 2.536110 2.985702 14 C 2.892649 3.437820 3.897972 3.667694 2.883637 15 H 3.558667 3.142597 3.994203 4.332363 3.753241 16 H 3.555940 4.134530 4.815461 4.354929 3.219261 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.083442 1.818829 0.000000 14 C 1.381786 2.149170 2.146918 0.000000 15 H 2.146912 3.083596 2.486296 1.083320 0.000000 16 H 2.149124 2.494143 3.083761 1.082820 1.818694 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 -0.382071 1.409744 0.509635 2 1 0 -0.066208 1.040201 1.480250 3 1 0 -0.270014 2.480290 0.400644 4 6 0 -1.261558 0.703500 -0.285102 5 6 0 -1.258968 -0.707548 -0.285112 6 6 0 -0.377145 -1.410572 0.509865 7 1 0 -1.848471 1.219766 -1.044306 8 1 0 -1.844004 -1.225929 -1.044311 9 1 0 -0.261699 -2.480835 0.401389 10 1 0 -0.062526 -1.039802 1.480411 11 6 0 1.457391 -0.688732 -0.254041 12 1 0 1.985953 -1.244301 0.510411 13 1 0 1.294061 -1.241105 -1.171676 14 6 0 1.455546 0.693054 -0.253957 15 1 0 1.291450 1.245190 -1.171453 16 1 0 1.982287 1.249840 0.510917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994008 3.8660938 2.4557403 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 144.0474524563 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000066 -0.000393 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860250660 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 0.000029409 0.000013720 0.000029912 2 1 -0.000016249 -0.000011338 0.000015248 3 1 -0.000000491 -0.000003265 -0.000001408 4 6 -0.000047401 -0.000000078 0.000054000 5 6 0.000009643 0.000016615 -0.000016505 6 6 0.000006399 -0.000010223 0.000020888 7 1 0.000001608 -0.000003448 -0.000009666 8 1 0.000007334 -0.000002663 -0.000009573 9 1 0.000000139 0.000005248 0.000001669 10 1 0.000003432 -0.000016125 -0.000006772 11 6 0.000038217 0.000066586 -0.000024577 12 1 -0.000010169 -0.000009307 0.000001060 13 1 -0.000028006 -0.000043249 0.000013588 14 6 -0.000013998 -0.000020945 -0.000035000 15 1 0.000006432 0.000007666 -0.000024784 16 1 0.000013699 0.000010805 -0.000008082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066586 RMS 0.000021434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048001 RMS 0.000012098 Search for a saddle point. Step number 20 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 10 11 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04879 0.00202 0.00621 0.00940 0.01132 Eigenvalues --- 0.01308 0.01709 0.01753 0.01934 0.02147 Eigenvalues --- 0.02308 0.02621 0.02820 0.03462 0.03729 Eigenvalues --- 0.03874 0.04555 0.04623 0.05665 0.06346 Eigenvalues --- 0.07558 0.08157 0.08747 0.09396 0.10572 Eigenvalues --- 0.11247 0.13008 0.19062 0.21113 0.23135 Eigenvalues --- 0.24583 0.25145 0.25992 0.26828 0.27310 Eigenvalues --- 0.27551 0.27684 0.28512 0.36573 0.61306 Eigenvalues --- 0.69297 0.77551 Eigenvectors required to have negative eigenvalues: R12 D3 D2 D43 D15 1 -0.43893 -0.31541 0.28896 -0.20634 0.20345 R13 D48 D23 D4 D9 1 -0.19179 0.18842 0.18327 -0.18171 0.17880 RFO step: Lambda0=2.405945064D-08 Lambda=-1.22566193D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031789 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00001 0.00000 0.00007 0.00007 2.05147 R2 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 R3 2.60747 -0.00001 0.00000 -0.00002 -0.00002 2.60745 R4 4.30090 -0.00005 0.00000 -0.00078 -0.00078 4.30012 R5 2.66650 0.00002 0.00000 0.00013 0.00013 2.66663 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.60744 0.00002 0.00000 -0.00003 -0.00003 2.60741 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 5.20572 -0.00002 0.00000 0.00135 0.00135 5.20706 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 2.05139 0.00001 0.00000 0.00006 0.00006 2.05145 R12 3.99539 -0.00002 0.00000 0.00083 0.00083 3.99622 R13 4.47665 0.00000 0.00000 0.00047 0.00047 4.47712 R14 4.30052 0.00001 0.00000 -0.00076 -0.00076 4.29977 R15 2.04617 0.00000 0.00000 -0.00001 -0.00001 2.04615 R16 2.04741 -0.00003 0.00000 -0.00024 -0.00024 2.04717 R17 2.61120 0.00000 0.00000 -0.00007 -0.00007 2.61113 R18 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R19 2.04623 -0.00001 0.00000 -0.00004 -0.00004 2.04619 A1 1.97881 -0.00001 0.00000 -0.00015 -0.00015 1.97866 A2 2.12494 0.00000 0.00000 0.00019 0.00019 2.12513 A3 2.11118 0.00000 0.00000 -0.00005 -0.00005 2.11113 A4 1.41995 -0.00003 0.00000 0.00001 0.00001 1.41996 A5 2.10676 0.00000 0.00000 0.00010 0.00010 2.10687 A6 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A7 2.06549 0.00000 0.00000 -0.00007 -0.00007 2.06542 A8 2.10677 -0.00001 0.00000 -0.00002 -0.00002 2.10675 A9 2.06547 0.00001 0.00000 0.00004 0.00004 2.06551 A10 1.76745 -0.00002 0.00000 -0.00017 -0.00017 1.76728 A11 2.09689 0.00000 0.00000 0.00001 0.00001 2.09691 A12 1.04077 0.00001 0.00000 -0.00023 -0.00023 1.04053 A13 1.75301 0.00001 0.00000 0.00056 0.00056 1.75358 A14 2.11116 0.00000 0.00000 0.00000 0.00000 2.11116 A15 2.12506 0.00001 0.00000 0.00015 0.00015 2.12521 A16 1.74408 -0.00002 0.00000 0.00003 0.00003 1.74411 A17 2.21666 -0.00002 0.00000 -0.00005 -0.00005 2.21661 A18 1.97859 0.00000 0.00000 -0.00001 -0.00001 1.97858 A19 1.78127 0.00001 0.00000 -0.00004 -0.00004 1.78123 A20 1.53380 0.00001 0.00000 0.00024 0.00024 1.53404 A21 1.52573 0.00001 0.00000 -0.00036 -0.00036 1.52536 A22 1.57194 0.00001 0.00000 -0.00004 -0.00004 1.57190 A23 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A24 1.99320 0.00000 0.00000 -0.00011 -0.00011 1.99309 A25 2.11029 -0.00001 0.00000 -0.00004 -0.00004 2.11025 A26 2.10561 0.00000 0.00000 0.00022 0.00022 2.10583 A27 1.38515 0.00000 0.00000 0.00039 0.00039 1.38554 A28 1.33706 -0.00001 0.00000 -0.00021 -0.00021 1.33685 A29 2.10577 0.00000 0.00000 0.00005 0.00005 2.10583 A30 2.11016 -0.00001 0.00000 -0.00009 -0.00009 2.11008 A31 1.99310 0.00001 0.00000 0.00004 0.00004 1.99314 A32 1.38538 -0.00001 0.00000 0.00007 0.00007 1.38545 D1 -1.38499 0.00001 0.00000 0.00005 0.00005 -1.38494 D2 2.14213 0.00002 0.00000 0.00009 0.00009 2.14222 D3 -0.58467 0.00000 0.00000 0.00024 0.00024 -0.58444 D4 2.73953 -0.00001 0.00000 -0.00013 -0.00013 2.73939 D5 2.97121 0.00001 0.00000 0.00029 0.00029 2.97150 D6 0.01222 0.00000 0.00000 -0.00008 -0.00008 0.01214 D7 -0.87107 0.00001 0.00000 -0.00009 -0.00009 -0.87116 D8 0.00030 -0.00002 0.00000 -0.00008 -0.00008 0.00022 D9 -2.96222 -0.00001 0.00000 -0.00029 -0.00029 -2.96252 D10 -1.06844 -0.00001 0.00000 0.00029 0.00029 -1.06815 D11 2.96250 0.00000 0.00000 0.00029 0.00029 2.96278 D12 -0.00003 0.00001 0.00000 0.00008 0.00008 0.00005 D13 1.89376 0.00000 0.00000 0.00066 0.00066 1.89442 D14 -2.97204 0.00002 0.00000 0.00041 0.00041 -2.97162 D15 0.58421 0.00001 0.00000 0.00000 0.00000 0.58421 D16 -1.04116 0.00001 0.00000 0.00038 0.00038 -1.04078 D17 -0.99174 0.00001 0.00000 0.00074 0.00074 -0.99100 D18 -0.01273 0.00001 0.00000 0.00063 0.00063 -0.01210 D19 -2.73967 0.00000 0.00000 0.00022 0.00022 -2.73945 D20 1.91814 0.00000 0.00000 0.00060 0.00060 1.91874 D21 1.96757 0.00000 0.00000 0.00096 0.00096 1.96853 D22 -1.48598 0.00000 0.00000 0.00004 0.00004 -1.48594 D23 2.07026 -0.00001 0.00000 -0.00037 -0.00037 2.06989 D24 0.44489 -0.00001 0.00000 0.00001 0.00001 0.44490 D25 0.49431 -0.00001 0.00000 0.00037 0.00037 0.49468 D26 1.06253 0.00000 0.00000 -0.00054 -0.00054 1.06199 D27 -1.01667 0.00000 0.00000 -0.00063 -0.00063 -1.01731 D28 -3.09252 0.00000 0.00000 -0.00036 -0.00036 -3.09287 D29 -1.23482 0.00000 0.00000 -0.00075 -0.00075 -1.23556 D30 0.90931 0.00001 0.00000 -0.00053 -0.00053 0.90878 D31 0.94425 -0.00001 0.00000 -0.00075 -0.00075 0.94350 D32 3.08838 0.00000 0.00000 -0.00054 -0.00054 3.08784 D33 2.92254 -0.00001 0.00000 -0.00084 -0.00084 2.92170 D34 -1.21651 0.00000 0.00000 -0.00062 -0.00062 -1.21714 D35 -0.87161 0.00001 0.00000 0.00040 0.00040 -0.87121 D36 -1.96802 -0.00002 0.00000 0.00029 0.00029 -1.96773 D37 1.57522 -0.00001 0.00000 0.00006 0.00006 1.57528 D38 0.49930 0.00001 0.00000 0.00002 0.00002 0.49932 D39 2.06327 0.00002 0.00000 -0.00016 -0.00016 2.06311 D40 -1.47879 0.00001 0.00000 0.00001 0.00001 -1.47879 D41 -1.78900 0.00001 0.00000 0.00042 0.00042 -1.78858 D42 1.78015 0.00001 0.00000 0.00037 0.00037 1.78053 D43 2.71352 0.00001 0.00000 0.00063 0.00063 2.71415 D44 -0.00051 0.00002 0.00000 0.00058 0.00058 0.00007 D45 -0.00073 0.00002 0.00000 0.00046 0.00046 -0.00027 D46 -2.71477 0.00003 0.00000 0.00042 0.00042 -2.71435 D47 -1.57530 -0.00001 0.00000 0.00010 0.00010 -1.57521 D48 1.96809 -0.00001 0.00000 0.00005 0.00005 1.96814 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-4.925379D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,16) 2.2759 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(5,13) 2.7547 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,11) 2.1143 -DE/DX = 0.0 ! ! R13 R(6,12) 2.3689 -DE/DX = 0.0 ! ! R14 R(10,12) 2.2757 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3773 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7499 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9617 -DE/DX = 0.0 ! ! A4 A(1,2,16) 81.3571 -DE/DX = 0.0 ! ! A5 A(1,4,5) 120.7087 -DE/DX = 0.0 ! ! A6 A(1,4,7) 120.1395 -DE/DX = 0.0 ! ! A7 A(5,4,7) 118.3439 -DE/DX = 0.0 ! ! A8 A(4,5,6) 120.7091 -DE/DX = 0.0 ! ! A9 A(4,5,8) 118.3427 -DE/DX = 0.0 ! ! A10 A(4,5,13) 101.2675 -DE/DX = 0.0 ! ! A11 A(6,5,8) 120.1432 -DE/DX = 0.0 ! ! A12 A(6,5,13) 59.6316 -DE/DX = 0.0 ! ! A13 A(8,5,13) 100.4403 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.9606 -DE/DX = 0.0 ! ! A15 A(5,6,10) 121.7571 -DE/DX = 0.0 ! ! A16 A(5,6,11) 99.9282 -DE/DX = 0.0 ! ! A17 A(5,6,12) 127.0054 -DE/DX = 0.0 ! ! A18 A(9,6,10) 113.3648 -DE/DX = 0.0 ! ! A19 A(9,6,11) 102.0592 -DE/DX = 0.0 ! ! A20 A(9,6,12) 87.8803 -DE/DX = 0.0 ! ! A21 A(10,6,11) 87.4176 -DE/DX = 0.0 ! ! A22 A(6,11,13) 90.0657 -DE/DX = 0.0 ! ! A23 A(6,11,14) 109.8911 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2022 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9107 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6427 -DE/DX = 0.0 ! ! A27 A(10,12,11) 79.3631 -DE/DX = 0.0 ! ! A28 A(5,13,11) 76.6079 -DE/DX = 0.0 ! ! A29 A(11,14,15) 120.6519 -DE/DX = 0.0 ! ! A30 A(11,14,16) 120.9035 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.1961 -DE/DX = 0.0 ! ! A32 A(2,16,14) 79.3764 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -79.3542 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 122.735 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -33.4992 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) 156.9634 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 170.2377 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 0.7002 -DE/DX = 0.0 ! ! D7 D(1,2,16,14) -49.9084 -DE/DX = 0.0 ! ! D8 D(1,4,5,6) 0.0171 -DE/DX = 0.0 ! ! D9 D(1,4,5,8) -169.7229 -DE/DX = 0.0 ! ! D10 D(1,4,5,13) -61.2168 -DE/DX = 0.0 ! ! D11 D(7,4,5,6) 169.7385 -DE/DX = 0.0 ! ! D12 D(7,4,5,8) -0.0015 -DE/DX = 0.0 ! ! D13 D(7,4,5,13) 108.5046 -DE/DX = 0.0 ! ! D14 D(4,5,6,9) -170.2851 -DE/DX = 0.0 ! ! D15 D(4,5,6,10) 33.4728 -DE/DX = 0.0 ! ! D16 D(4,5,6,11) -59.6542 -DE/DX = 0.0 ! ! D17 D(4,5,6,12) -56.8223 -DE/DX = 0.0 ! ! D18 D(8,5,6,9) -0.7293 -DE/DX = 0.0 ! ! D19 D(8,5,6,10) -156.9713 -DE/DX = 0.0 ! ! D20 D(8,5,6,11) 109.9016 -DE/DX = 0.0 ! ! D21 D(8,5,6,12) 112.7335 -DE/DX = 0.0 ! ! D22 D(13,5,6,9) -85.1407 -DE/DX = 0.0 ! ! D23 D(13,5,6,10) 118.6173 -DE/DX = 0.0 ! ! D24 D(13,5,6,11) 25.4902 -DE/DX = 0.0 ! ! D25 D(13,5,6,12) 28.3222 -DE/DX = 0.0 ! ! D26 D(4,5,13,11) 60.8784 -DE/DX = 0.0 ! ! D27 D(6,5,13,11) -58.2511 -DE/DX = 0.0 ! ! D28 D(8,5,13,11) -177.1881 -DE/DX = 0.0 ! ! D29 D(5,6,11,13) -70.7497 -DE/DX = 0.0 ! ! D30 D(5,6,11,14) 52.0998 -DE/DX = 0.0 ! ! D31 D(9,6,11,13) 54.1016 -DE/DX = 0.0 ! ! D32 D(9,6,11,14) 176.9511 -DE/DX = 0.0 ! ! D33 D(10,6,11,13) 167.4494 -DE/DX = 0.0 ! ! D34 D(10,6,11,14) -69.7012 -DE/DX = 0.0 ! ! D35 D(11,10,12,6) -49.9395 -DE/DX = 0.0 ! ! D36 D(13,11,12,10) -112.7593 -DE/DX = 0.0 ! ! D37 D(14,11,12,10) 90.2537 -DE/DX = 0.0 ! ! D38 D(6,11,13,5) 28.6079 -DE/DX = 0.0 ! ! D39 D(12,11,13,5) 118.2166 -DE/DX = 0.0 ! ! D40 D(14,11,13,5) -84.7287 -DE/DX = 0.0 ! ! D41 D(6,11,14,15) -102.5022 -DE/DX = 0.0 ! ! D42 D(6,11,14,16) 101.9952 -DE/DX = 0.0 ! ! D43 D(12,11,14,15) 155.4732 -DE/DX = 0.0 ! ! D44 D(12,11,14,16) -0.0294 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) -0.0421 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) -155.5446 -DE/DX = 0.0 ! ! D47 D(11,14,16,2) -90.2583 -DE/DX = 0.0 ! ! D48 D(15,14,16,2) 112.7631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700979 -1.498154 -0.285181 2 1 0 -0.276168 -2.488851 -0.413557 3 1 0 -1.782001 -1.485900 -0.326962 4 6 0 0.032032 -0.355976 -0.534197 5 6 0 1.419752 -0.320877 -0.281083 6 6 0 2.072772 -1.428095 0.220392 7 1 0 -0.475358 0.580033 -0.766210 8 1 0 1.929906 0.640868 -0.327526 9 1 0 3.097301 -1.362785 0.561909 10 1 0 1.769485 -2.437198 -0.040647 11 6 0 1.017728 -1.682838 2.034810 12 1 0 1.572669 -2.593738 2.221154 13 1 0 1.483908 -0.789443 2.432764 14 6 0 -0.341303 -1.717614 1.787504 15 1 0 -0.961537 -0.852426 1.988352 16 1 0 -0.880313 -2.656652 1.774305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081899 1.811337 0.000000 4 C 1.379813 2.158402 2.147182 0.000000 5 C 2.425592 2.755686 3.407434 1.411050 0.000000 6 C 2.820320 2.654169 3.893869 2.425584 1.379798 7 H 2.145030 3.095496 2.483613 1.089674 2.153701 8 H 3.390983 3.830054 4.278014 2.153680 1.089665 9 H 3.893946 3.687798 4.961133 3.407489 2.147179 10 H 2.654203 2.080006 3.687818 2.755688 2.158457 11 C 2.893168 2.884152 3.668138 3.054825 2.716601 12 H 3.556894 3.220389 4.355917 3.869508 3.383854 13 H 3.558543 3.753319 4.332125 3.331469 2.754747 14 C 2.115078 2.333178 2.569100 2.717302 3.054708 15 H 2.377773 2.986099 2.536756 2.756246 3.332178 16 H 2.369760 2.275937 2.568857 3.384474 3.869207 6 7 8 9 10 6 C 0.000000 7 H 3.391007 0.000000 8 H 2.145048 2.445699 0.000000 9 H 1.081924 4.278123 2.483652 0.000000 10 H 1.085548 3.830071 3.095566 1.811225 0.000000 11 C 2.114268 3.898154 3.436905 2.568364 2.332750 12 H 2.368940 4.815764 4.133530 2.567653 2.275738 13 H 2.376810 3.993447 3.140685 2.536110 2.985702 14 C 2.892649 3.437820 3.897972 3.667694 2.883637 15 H 3.558667 3.142597 3.994203 4.332363 3.753241 16 H 3.555940 4.134530 4.815461 4.354929 3.219261 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.083442 1.818829 0.000000 14 C 1.381786 2.149170 2.146918 0.000000 15 H 2.146912 3.083596 2.486296 1.083320 0.000000 16 H 2.149124 2.494143 3.083761 1.082820 1.818694 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 -0.382071 1.409744 0.509635 2 1 0 -0.066208 1.040201 1.480250 3 1 0 -0.270014 2.480290 0.400644 4 6 0 -1.261558 0.703500 -0.285102 5 6 0 -1.258968 -0.707548 -0.285112 6 6 0 -0.377145 -1.410572 0.509865 7 1 0 -1.848471 1.219766 -1.044306 8 1 0 -1.844004 -1.225929 -1.044311 9 1 0 -0.261699 -2.480835 0.401389 10 1 0 -0.062526 -1.039802 1.480411 11 6 0 1.457391 -0.688732 -0.254041 12 1 0 1.985953 -1.244301 0.510411 13 1 0 1.294061 -1.241105 -1.171676 14 6 0 1.455546 0.693054 -0.253957 15 1 0 1.291450 1.245190 -1.171453 16 1 0 1.982287 1.249840 0.510917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994008 3.8660938 2.4557403 ********************************************************************** 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 -- -1.05767 -0.95266 -0.92619 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61927 -0.58824 -0.53046 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46103 -0.44023 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21630 0.21822 0.22493 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92619 -0.80597 -0.75184 1 1 C 1S 0.34924 -0.08975 -0.47056 0.36874 0.04116 2 1PX -0.04134 0.11777 0.05596 0.05824 -0.16469 3 1PY -0.09854 0.04000 -0.01104 0.08501 -0.02335 4 1PZ -0.05781 0.03552 0.05754 0.12099 -0.05075 5 2 H 1S 0.16150 -0.00794 -0.17526 0.23630 -0.03406 6 3 H 1S 0.12139 -0.01649 -0.22681 0.21652 -0.00744 7 4 C 1S 0.42075 -0.30425 -0.28765 -0.26950 0.18326 8 1PX 0.08929 0.01563 -0.08279 0.14951 -0.01629 9 1PY -0.06843 0.06927 -0.20484 0.20428 0.12103 10 1PZ 0.05898 -0.01166 -0.06467 0.17741 0.00856 11 5 C 1S 0.42088 -0.30368 0.28800 -0.26973 -0.18309 12 1PX 0.08908 0.01609 0.08344 0.15023 0.01573 13 1PY 0.06867 -0.06963 -0.20447 -0.20358 0.12124 14 1PZ 0.05902 -0.01154 0.06471 0.17741 -0.00887 15 6 C 1S 0.34950 -0.08873 0.47060 0.36861 -0.04156 16 1PX -0.04164 0.11789 -0.05610 0.05866 0.16485 17 1PY 0.09839 -0.03961 -0.01125 -0.08482 -0.02279 18 1PZ -0.05788 0.03539 -0.05759 0.12110 0.05055 19 7 H 1S 0.13870 -0.12373 -0.13511 -0.18299 0.11919 20 8 H 1S 0.13876 -0.12347 0.13527 -0.18313 -0.11899 21 9 H 1S 0.12151 -0.01601 0.22682 0.21649 0.00726 22 10 H 1S 0.16160 -0.00755 0.17521 0.23630 0.03375 23 11 C 1S 0.27703 0.50633 0.11875 -0.12783 0.40906 24 1PX -0.04605 0.04462 -0.03279 -0.05727 0.03737 25 1PY 0.06272 0.14401 -0.08543 -0.08335 -0.27836 26 1PZ 0.01257 -0.00508 0.01095 0.06221 -0.00323 27 12 H 1S 0.11320 0.21078 0.07909 -0.01893 0.28976 28 13 H 1S 0.11895 0.19669 0.08185 -0.05930 0.27193 29 14 C 1S 0.27688 0.50612 -0.11998 -0.12821 -0.40897 30 1PX -0.04582 0.04507 0.03286 -0.05751 -0.03656 31 1PY -0.06295 -0.14403 -0.08491 0.08292 -0.27852 32 1PZ 0.01254 -0.00513 -0.01090 0.06218 0.00317 33 15 H 1S 0.11884 0.19660 -0.08231 -0.05954 -0.27197 34 16 H 1S 0.11312 0.21062 -0.07957 -0.01920 -0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61927 -0.58824 -0.53046 -0.51235 1 1 C 1S -0.23984 -0.06008 -0.00913 -0.00420 -0.02869 2 1PX -0.14970 0.01603 0.08298 0.24077 -0.00978 3 1PY -0.11951 -0.34615 0.09882 0.04850 -0.04965 4 1PZ -0.25289 0.15547 0.15892 0.30688 -0.14754 5 2 H 1S -0.24382 0.14812 0.10473 0.23690 -0.10495 6 3 H 1S -0.18749 -0.26310 0.05772 0.03521 -0.03429 7 4 C 1S 0.28066 -0.00147 0.02494 -0.01990 0.01986 8 1PX -0.07080 0.13074 -0.20747 -0.18600 0.14048 9 1PY 0.16642 -0.29702 -0.03852 -0.28640 -0.05517 10 1PZ -0.11738 0.23173 -0.13218 -0.16005 0.07115 11 5 C 1S -0.28059 -0.00132 0.02517 -0.01993 0.01969 12 1PX 0.07009 0.12964 -0.20776 -0.18709 0.13997 13 1PY 0.16690 0.29742 0.03763 0.28572 0.05568 14 1PZ 0.11748 0.23165 -0.13234 -0.16021 0.07065 15 6 C 1S 0.23978 -0.06019 -0.00932 -0.00425 -0.02885 16 1PX 0.15005 0.01481 0.08323 0.24097 -0.00965 17 1PY -0.11880 0.34636 -0.09847 -0.04780 0.04837 18 1PZ 0.25318 0.15523 0.15884 0.30688 -0.14799 19 7 H 1S 0.25962 -0.24401 0.13809 0.04720 -0.10242 20 8 H 1S -0.25967 -0.24386 0.13838 0.04728 -0.10213 21 9 H 1S 0.18737 -0.26322 0.05763 0.03533 -0.03345 22 10 H 1S 0.24399 0.14799 0.10459 0.23683 -0.10552 23 11 C 1S -0.14377 -0.01022 -0.00302 -0.02073 -0.02212 24 1PX -0.03190 -0.00570 0.20042 -0.10963 0.11647 25 1PY 0.09356 0.09570 -0.04446 -0.19080 -0.56125 26 1PZ 0.04991 0.13613 0.42617 -0.22199 0.02975 27 12 H 1S -0.07755 0.02112 0.28220 -0.07457 0.25520 28 13 H 1S -0.12481 -0.11900 -0.24212 0.19868 0.17006 29 14 C 1S 0.14372 -0.01041 -0.00306 -0.02074 -0.02206 30 1PX 0.03178 -0.00551 0.20010 -0.11013 0.11496 31 1PY 0.09369 -0.09584 0.04490 0.19052 0.56157 32 1PZ -0.04951 0.13617 0.42618 -0.22211 0.02983 33 15 H 1S 0.12459 -0.11914 -0.24207 0.19875 0.17016 34 16 H 1S 0.07774 0.02105 0.28214 -0.07469 0.25517 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46103 -0.44023 -0.42924 1 1 C 1S -0.05077 0.00664 -0.05274 -0.00571 -0.01050 2 1PX 0.08692 0.31357 0.11140 0.07440 0.10648 3 1PY 0.48480 0.04656 -0.01173 -0.32965 -0.05706 4 1PZ -0.11791 -0.22403 0.29660 0.03697 0.23661 5 2 H 1S -0.18685 -0.08976 0.20130 0.15813 0.18463 6 3 H 1S 0.34737 0.08442 -0.05461 -0.26954 -0.06280 7 4 C 1S -0.06365 -0.02259 0.06569 -0.04704 0.02021 8 1PX -0.14254 0.28314 -0.25352 0.04201 -0.14684 9 1PY 0.00358 -0.18417 0.02664 0.38713 -0.00534 10 1PZ -0.20140 -0.27753 -0.20461 -0.19811 -0.13811 11 5 C 1S 0.06367 -0.02364 -0.06541 -0.04690 -0.02033 12 1PX 0.14297 0.28612 0.24873 0.04286 0.14752 13 1PY 0.00454 0.18560 0.02416 -0.38698 -0.00543 14 1PZ 0.20129 -0.27470 0.20876 -0.19881 0.13713 15 6 C 1S 0.05072 0.00744 0.05259 -0.00576 0.01054 16 1PX -0.08817 0.31233 -0.11617 0.07400 -0.10552 17 1PY 0.48456 -0.04604 -0.01110 0.33021 -0.05674 18 1PZ 0.11732 -0.22839 -0.29286 0.03768 -0.23695 19 7 H 1S 0.12681 -0.05251 0.27317 0.22210 0.16216 20 8 H 1S -0.12708 -0.05644 -0.27197 0.22285 -0.16170 21 9 H 1S -0.34731 0.08542 0.05293 -0.26984 0.06230 22 10 H 1S 0.18659 -0.09276 -0.19959 0.15885 -0.18441 23 11 C 1S 0.02234 -0.01011 0.00118 -0.00359 0.00031 24 1PX 0.00033 -0.30441 -0.11703 -0.16835 0.15819 25 1PY -0.00427 0.03372 -0.00237 -0.10892 -0.00075 26 1PZ 0.04552 0.18719 -0.27120 0.04909 0.37593 27 12 H 1S 0.03527 -0.02695 -0.20519 0.00866 0.28229 28 13 H 1S -0.02424 -0.08989 0.20056 0.03150 -0.27955 29 14 C 1S -0.02242 -0.00997 -0.00101 -0.00356 -0.00033 30 1PX -0.00024 -0.30206 0.12138 -0.16832 -0.15892 31 1PY -0.00281 -0.03448 -0.00128 0.10851 -0.00119 32 1PZ -0.04535 0.19200 0.26847 0.04949 -0.37555 33 15 H 1S 0.02464 -0.09349 -0.19906 0.03116 0.27931 34 16 H 1S -0.03466 -0.02302 0.20571 0.00910 -0.28243 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 0.05820 0.04356 0.08136 -0.01806 0.04921 2 1PX 0.46881 0.02831 0.48009 0.03129 0.34800 3 1PY -0.16004 -0.03578 -0.14406 0.00617 -0.09765 4 1PZ -0.26374 0.04646 -0.28358 -0.02212 -0.17976 5 2 H 1S 0.00806 0.09692 -0.01187 -0.07276 -0.01736 6 3 H 1S -0.04152 -0.00810 -0.00707 -0.00184 0.02130 7 4 C 1S 0.00033 -0.00643 0.00427 0.01685 0.05372 8 1PX 0.21169 0.33875 -0.22825 -0.34418 -0.30366 9 1PY -0.03516 -0.02079 0.04691 0.00884 0.00239 10 1PZ -0.25851 -0.29288 0.20838 0.29300 0.29845 11 5 C 1S -0.00059 -0.00637 0.00425 -0.01677 -0.05371 12 1PX -0.20135 0.34492 -0.22946 0.34324 0.30375 13 1PY -0.03540 0.02305 -0.04783 0.00982 0.00346 14 1PZ 0.24954 -0.30033 0.20950 -0.29204 -0.29850 15 6 C 1S -0.05692 0.04533 0.08131 0.01840 -0.04933 16 1PX -0.46709 0.04193 0.47956 -0.02907 -0.34798 17 1PY -0.16015 0.04060 0.14540 0.00673 -0.09881 18 1PZ 0.26493 0.03864 -0.28359 0.02082 0.17998 19 7 H 1S 0.05389 0.00588 0.03357 -0.01093 -0.00104 20 8 H 1S -0.05359 0.00739 0.03352 0.01109 0.00104 21 9 H 1S 0.04115 -0.00924 -0.00713 0.00189 -0.02126 22 10 H 1S -0.00512 0.09712 -0.01217 0.07274 0.01731 23 11 C 1S 0.02446 -0.07548 -0.04521 -0.07024 0.05850 24 1PX 0.22497 0.47371 0.21290 0.48742 -0.34848 25 1PY -0.02097 0.10098 0.04229 0.07105 -0.05682 26 1PZ -0.11178 -0.18432 -0.09048 -0.19734 0.14667 27 12 H 1S 0.05210 -0.01092 -0.04871 0.04300 0.00079 28 13 H 1S 0.07536 -0.02456 -0.04284 0.03112 -0.00185 29 14 C 1S -0.02660 -0.07475 -0.04555 0.07002 -0.05848 30 1PX -0.21103 0.48069 0.21551 -0.48673 0.34848 31 1PY -0.02439 -0.09901 -0.04204 0.06955 -0.05586 32 1PZ 0.10626 -0.18725 -0.09134 0.19671 -0.14636 33 15 H 1S -0.07602 -0.02243 -0.04267 -0.03143 0.00205 34 16 H 1S -0.05226 -0.00922 -0.04839 -0.04312 -0.00078 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19365 0.20969 0.21009 0.21630 1 1 C 1S -0.03961 -0.14399 0.02956 -0.01779 -0.14563 2 1PX 0.12980 0.22003 -0.00131 0.00902 0.10911 3 1PY 0.22603 0.08968 0.00096 0.03974 0.40406 4 1PZ 0.02717 0.31188 0.00584 -0.01814 -0.07944 5 2 H 1S 0.07502 -0.20583 -0.02032 0.03794 0.28567 6 3 H 1S -0.24676 0.04553 -0.02584 -0.02870 -0.29792 7 4 C 1S -0.14333 0.07221 0.00569 0.02403 0.24222 8 1PX 0.05625 0.29654 0.00661 0.00121 0.07237 9 1PY 0.56931 0.06274 -0.03742 0.01623 0.15121 10 1PZ 0.04743 0.29515 -0.00646 0.00435 0.06990 11 5 C 1S 0.14323 0.07224 -0.00680 0.02381 0.24183 12 1PX -0.05827 0.29677 -0.00656 0.00101 0.07212 13 1PY 0.56913 -0.06189 -0.03666 -0.01802 -0.15026 14 1PZ -0.04736 0.29529 0.00624 0.00466 0.06936 15 6 C 1S 0.03961 -0.14407 -0.02879 -0.01923 -0.14516 16 1PX -0.13045 0.22045 0.00086 0.00922 0.10971 17 1PY 0.22583 -0.08891 0.00290 -0.03964 -0.40389 18 1PZ -0.02714 0.31202 -0.00506 -0.01829 -0.08046 19 7 H 1S -0.11072 0.31068 0.01494 -0.02031 -0.16615 20 8 H 1S 0.11091 0.31063 -0.01402 -0.02103 -0.16629 21 9 H 1S 0.24700 0.04551 0.02729 -0.02740 -0.29846 22 10 H 1S -0.07525 -0.20589 0.01861 0.03881 0.28661 23 11 C 1S 0.01088 0.00309 0.20571 -0.01978 -0.01630 24 1PX -0.00027 -0.01146 -0.06478 -0.17405 0.00038 25 1PY 0.02360 -0.00183 0.62679 0.03612 0.01618 26 1PZ 0.00047 -0.00454 0.03581 -0.39863 0.04745 27 12 H 1S 0.00910 0.00539 0.15545 0.41621 -0.02765 28 13 H 1S 0.00327 -0.00745 0.17551 -0.36194 0.06313 29 14 C 1S -0.01088 0.00308 -0.20471 -0.02984 -0.01613 30 1PX 0.00022 -0.01141 0.07138 -0.17030 0.00037 31 1PY 0.02361 0.00187 0.62786 -0.00633 -0.01625 32 1PZ -0.00050 -0.00453 -0.01644 -0.39980 0.04737 33 15 H 1S -0.00331 -0.00747 -0.15770 -0.36962 0.06300 34 16 H 1S -0.00907 0.00536 -0.17511 0.40824 -0.02770 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22493 0.22901 0.23495 0.23826 1 1 C 1S 0.21305 0.16680 0.39962 -0.00869 0.18646 2 1PX -0.23172 0.01941 0.04557 0.01072 0.05081 3 1PY -0.03854 -0.11595 0.14244 -0.01555 0.36959 4 1PZ -0.34158 0.15109 0.14477 -0.01124 -0.00699 5 2 H 1S 0.20195 -0.31409 -0.32123 -0.00281 -0.02533 6 3 H 1S -0.14892 0.00160 -0.38419 0.00058 -0.43391 7 4 C 1S -0.35183 -0.34044 -0.00661 -0.07376 0.15261 8 1PX -0.24859 0.13148 -0.05828 0.04255 0.07887 9 1PY -0.03123 0.05539 -0.03302 -0.00448 -0.28349 10 1PZ -0.17386 0.15577 -0.08050 0.07038 0.10116 11 5 C 1S 0.35258 0.34014 -0.00581 0.07397 -0.15043 12 1PX 0.24876 -0.13172 -0.05832 -0.04238 -0.07836 13 1PY -0.03082 0.05508 0.03324 -0.00483 -0.28549 14 1PZ 0.17402 -0.15575 -0.08060 -0.07029 -0.10211 15 6 C 1S -0.21364 -0.16694 0.39966 0.00782 -0.18660 16 1PX 0.23212 -0.01916 0.04612 -0.01078 -0.05101 17 1PY -0.03859 -0.11546 -0.14287 -0.01540 0.36996 18 1PZ 0.34128 -0.15110 0.14495 0.01108 0.00854 19 7 H 1S 0.04780 0.40000 -0.05165 0.11416 0.10875 20 8 H 1S -0.04845 -0.39972 -0.05206 -0.11424 -0.11165 21 9 H 1S 0.14837 -0.00095 -0.38466 0.00021 0.43453 22 10 H 1S -0.20102 0.31400 -0.32116 0.00346 0.02389 23 11 C 1S -0.00723 -0.08911 0.09956 0.47121 -0.02651 24 1PX -0.01918 -0.03852 0.02266 0.13198 0.00511 25 1PY -0.00769 -0.02368 -0.06773 0.03077 -0.04036 26 1PZ 0.00288 -0.01451 -0.01959 0.06207 0.02919 27 12 H 1S 0.00305 0.07185 -0.07846 -0.40811 -0.02352 28 13 H 1S 0.00458 0.03609 -0.10365 -0.25362 0.01869 29 14 C 1S 0.00711 0.08895 0.09889 -0.47035 0.02685 30 1PX 0.01921 0.03854 0.02242 -0.13193 -0.00495 31 1PY -0.00773 -0.02370 0.06814 0.03110 -0.04013 32 1PZ -0.00265 0.01449 -0.01944 -0.06212 -0.02925 33 15 H 1S -0.00424 -0.03599 -0.10329 0.25285 -0.01902 34 16 H 1S -0.00315 -0.07165 -0.07818 0.40719 0.02323 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24444 0.24461 0.24928 1 1 C 1S 0.09310 0.00812 0.10125 -0.31176 2 1PX -0.12664 -0.00134 0.04639 -0.02360 3 1PY 0.14432 -0.02524 -0.00947 0.08964 4 1PZ -0.22878 0.01448 0.05598 -0.17374 5 2 H 1S 0.17189 -0.02490 -0.12677 0.38458 6 3 H 1S -0.20076 0.02023 -0.06315 0.10420 7 4 C 1S -0.29772 -0.01131 0.01831 -0.06274 8 1PX 0.06870 -0.01300 -0.03763 0.19803 9 1PY -0.24424 0.02482 0.01322 -0.05172 10 1PZ 0.12859 -0.01597 -0.02748 0.26132 11 5 C 1S -0.29860 0.01403 0.01671 0.06270 12 1PX 0.06744 0.00749 -0.03923 -0.19777 13 1PY 0.24262 0.02255 -0.01660 -0.05241 14 1PZ 0.12796 0.01185 -0.02968 -0.26126 15 6 C 1S 0.09171 0.00595 0.10175 0.31163 16 1PX -0.12645 0.00793 0.04574 0.02323 17 1PY -0.14235 -0.02347 0.01297 0.08967 18 1PZ -0.22859 -0.00628 0.05753 0.17359 19 7 H 1S 0.39677 -0.01460 -0.05026 0.28374 20 8 H 1S 0.39605 0.00707 -0.05210 -0.28364 21 9 H 1S -0.19775 -0.02856 -0.05998 -0.10419 22 10 H 1S 0.17207 0.00683 -0.12926 -0.38434 23 11 C 1S -0.04501 -0.13185 -0.35038 -0.06456 24 1PX -0.00366 0.16017 -0.06362 0.01039 25 1PY 0.03306 0.01362 0.27251 0.01612 26 1PZ 0.00784 0.45321 0.01632 -0.00117 27 12 H 1S 0.04043 -0.24768 0.34886 0.05577 28 13 H 1S 0.04578 0.45081 0.34352 0.05649 29 14 C 1S -0.04506 0.08240 -0.36633 0.06475 30 1PX -0.00390 -0.16726 -0.04076 -0.01038 31 1PY -0.03331 -0.02431 -0.27206 0.01624 32 1PZ 0.00705 -0.44699 0.07834 0.00114 33 15 H 1S 0.04534 -0.39952 0.40303 -0.05668 34 16 H 1S 0.04120 0.29359 0.31255 -0.05596 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.03116 0.98518 3 1PY 0.03055 -0.00310 1.08810 4 1PZ 0.03543 0.02445 -0.04787 1.07117 5 2 H 1S 0.55216 0.24714 -0.30609 0.70778 0.85080 6 3 H 1S 0.55290 0.07156 0.80681 -0.10570 -0.00636 7 4 C 1S 0.29849 -0.33364 -0.25663 -0.27032 0.00168 8 1PX 0.36368 0.19742 -0.34376 -0.51621 -0.02992 9 1PY 0.23946 -0.30621 -0.06763 -0.18166 -0.00612 10 1PZ 0.25173 -0.62735 -0.12870 0.07675 0.00071 11 5 C 1S -0.00276 0.00240 0.01311 -0.00891 -0.01652 12 1PX 0.00711 0.00218 -0.01880 0.01477 0.03887 13 1PY -0.00746 0.02565 0.01552 0.00071 -0.01700 14 1PZ -0.01580 0.02081 0.00117 -0.01489 -0.03440 15 6 C 1S -0.03377 -0.04147 0.02942 0.01851 0.00452 16 1PX -0.04135 -0.22932 0.07189 0.12786 0.00084 17 1PY -0.02954 -0.07265 0.02698 0.04476 0.01641 18 1PZ 0.01850 0.12800 -0.04440 -0.11508 0.00242 19 7 H 1S -0.01269 0.01420 0.00704 0.02010 0.07757 20 8 H 1S 0.03982 -0.05909 -0.02677 -0.02001 0.00759 21 9 H 1S 0.01344 0.01325 -0.00995 -0.00218 0.00060 22 10 H 1S 0.00452 0.00090 -0.01641 0.00242 0.04887 23 11 C 1S -0.00427 0.00869 0.00409 -0.01255 -0.00851 24 1PX 0.03243 0.00870 -0.00737 0.01814 0.05379 25 1PY 0.00096 -0.02251 0.01014 0.01458 0.00741 26 1PZ -0.01398 -0.00303 0.00281 -0.00979 -0.01925 27 12 H 1S 0.00898 0.03448 -0.01415 -0.02082 0.00584 28 13 H 1S 0.00881 0.03342 -0.01336 -0.01841 0.00252 29 14 C 1S 0.01374 0.10909 -0.04810 -0.06668 0.00531 30 1PX -0.13456 -0.40031 0.14857 0.22210 -0.02221 31 1PY 0.01924 0.08528 -0.01702 -0.04959 -0.00138 32 1PZ 0.04803 0.17388 -0.05771 -0.09422 0.01234 33 15 H 1S 0.00665 0.01387 -0.00269 -0.01077 0.00105 34 16 H 1S -0.00044 0.02486 -0.00035 -0.01250 0.00609 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10057 8 1PX -0.01603 -0.05285 1.00965 9 1PY -0.00255 0.02891 -0.02690 0.99299 10 1PZ -0.00267 -0.03458 0.00528 -0.02303 1.05070 11 5 C 1S 0.04891 0.28492 -0.01572 -0.48760 0.03090 12 1PX -0.00322 -0.01752 0.36997 0.01540 -0.24259 13 1PY 0.06703 0.48755 -0.01175 -0.64802 0.01607 14 1PZ 0.00972 0.03091 -0.24248 -0.01690 0.31152 15 6 C 1S 0.01343 -0.00277 0.00707 0.00749 -0.01580 16 1PX 0.01321 0.00244 0.00220 -0.02567 0.02081 17 1PY 0.00998 -0.01311 0.01873 0.01551 -0.00109 18 1PZ -0.00218 -0.00891 0.01477 -0.00067 -0.01488 19 7 H 1S -0.01990 0.56719 -0.42609 0.37932 -0.56420 20 8 H 1S -0.01274 -0.01954 0.00764 0.01995 -0.01001 21 9 H 1S 0.00219 0.04892 -0.00294 -0.06705 0.00969 22 10 H 1S 0.00060 -0.01654 0.03880 0.01715 -0.03440 23 11 C 1S 0.00902 -0.00624 -0.03936 0.00572 0.02949 24 1PX 0.00541 0.01325 0.21608 -0.02283 -0.17244 25 1PY 0.01366 0.00013 0.02962 -0.00576 -0.02486 26 1PZ -0.00214 -0.00547 -0.08633 0.01095 0.06743 27 12 H 1S -0.00197 0.00204 0.00866 -0.00210 -0.00720 28 13 H 1S -0.00233 0.00161 0.00246 0.00099 -0.00103 29 14 C 1S -0.00497 -0.00181 -0.02101 0.00425 0.02365 30 1PX 0.00258 0.00222 -0.00760 -0.00052 0.01317 31 1PY 0.00107 -0.00067 -0.02388 0.00594 0.02095 32 1PZ -0.00025 0.00570 -0.00274 0.00783 0.00323 33 15 H 1S 0.00619 0.00072 -0.02825 0.00424 0.02079 34 16 H 1S 0.00681 0.00802 -0.03157 0.00789 0.03348 11 12 13 14 15 11 5 C 1S 1.10056 12 1PX -0.05273 1.00947 13 1PY -0.02910 0.02698 0.99320 14 1PZ -0.03461 0.00517 0.02304 1.05070 15 6 C 1S 0.29851 0.36452 -0.23814 0.25178 1.12397 16 1PX -0.33445 0.19520 0.30708 -0.62776 0.03123 17 1PY 0.25545 0.34442 -0.06530 0.12671 -0.03043 18 1PZ -0.27043 -0.51687 0.17987 0.07657 0.03544 19 7 H 1S -0.01954 0.00771 -0.01993 -0.01001 0.03982 20 8 H 1S 0.56721 -0.42472 -0.38087 -0.56417 -0.01270 21 9 H 1S -0.01343 -0.01606 0.00249 -0.00265 0.55287 22 10 H 1S 0.00168 -0.02994 0.00601 0.00070 0.55214 23 11 C 1S -0.00182 -0.02101 -0.00433 0.02367 0.01378 24 1PX 0.00222 -0.00776 0.00046 0.01328 -0.13463 25 1PY 0.00069 0.02387 0.00603 -0.02094 -0.01965 26 1PZ 0.00572 -0.00271 -0.00786 0.00324 0.04816 27 12 H 1S 0.00802 -0.03164 -0.00802 0.03356 -0.00043 28 13 H 1S 0.00072 -0.02822 -0.00435 0.02076 0.00667 29 14 C 1S -0.00625 -0.03935 -0.00587 0.02950 -0.00427 30 1PX 0.01331 0.21634 0.02365 -0.17265 0.03245 31 1PY -0.00011 -0.02903 -0.00581 0.02440 -0.00087 32 1PZ -0.00548 -0.08630 -0.01126 0.06741 -0.01398 33 15 H 1S 0.00161 0.00249 -0.00098 -0.00105 0.00884 34 16 H 1S 0.00203 0.00866 0.00213 -0.00719 0.00896 16 17 18 19 20 16 1PX 0.98515 17 1PY 0.00274 1.08815 18 1PZ 0.02429 0.04798 1.07116 19 7 H 1S -0.05917 0.02657 -0.02002 0.86250 20 8 H 1S 0.01421 -0.00699 0.02012 -0.01510 0.86249 21 9 H 1S 0.07415 -0.80664 -0.10538 -0.01274 -0.01991 22 10 H 1S 0.24603 0.30708 0.70775 0.00760 0.07757 23 11 C 1S 0.10903 0.04847 -0.06674 0.00346 0.00421 24 1PX -0.39958 -0.14972 0.22199 -0.00328 -0.02531 25 1PY -0.08638 -0.01768 0.05024 -0.00007 -0.00146 26 1PZ 0.17396 0.05833 -0.09436 0.00160 0.00862 27 12 H 1S 0.02492 0.00043 -0.01253 0.00248 0.00015 28 13 H 1S 0.01389 0.00274 -0.01081 0.00308 0.00671 29 14 C 1S 0.00869 -0.00408 -0.01254 0.00421 0.00346 30 1PX 0.00857 0.00735 0.01820 -0.02532 -0.00330 31 1PY 0.02249 0.01023 -0.01452 0.00139 0.00006 32 1PZ -0.00303 -0.00282 -0.00979 0.00861 0.00160 33 15 H 1S 0.03341 0.01348 -0.01842 0.00668 0.00308 34 16 H 1S 0.03434 0.01422 -0.02077 0.00014 0.00247 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00634 0.85080 23 11 C 1S -0.00499 0.00532 1.11901 24 1PX 0.00256 -0.02223 0.01125 1.02281 25 1PY -0.00105 0.00132 -0.05835 -0.00967 1.02272 26 1PZ -0.00025 0.01233 -0.00610 0.03903 0.00821 27 12 H 1S 0.00681 0.00606 0.55476 0.38459 -0.39818 28 13 H 1S 0.00619 0.00107 0.55438 -0.14399 -0.39659 29 14 C 1S 0.00904 -0.00852 0.30558 -0.07462 0.49422 30 1PX 0.00549 0.05385 -0.07331 0.66145 0.05354 31 1PY -0.01368 -0.00727 -0.49442 -0.05005 -0.64642 32 1PZ -0.00216 -0.01923 0.03024 -0.22454 -0.02044 33 15 H 1S -0.00233 0.00253 -0.00746 0.01689 -0.01200 34 16 H 1S -0.00197 0.00585 -0.00971 0.01903 -0.01498 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59493 0.86254 28 13 H 1S -0.69520 -0.01060 0.85614 29 14 C 1S 0.03035 -0.00972 -0.00744 1.11901 30 1PX -0.22482 0.01902 0.01680 0.01100 1.02287 31 1PY 0.01973 0.01504 0.01205 0.05839 0.00964 32 1PZ 0.19353 -0.01897 0.00266 -0.00605 0.03902 33 15 H 1S 0.00262 0.07690 -0.02617 0.55446 -0.14474 34 16 H 1S -0.01897 -0.02605 0.07693 0.55471 0.38329 31 32 33 34 31 1PY 1.02276 32 1PZ -0.00809 1.11573 33 15 H 1S 0.39638 -0.69511 0.85615 34 16 H 1S 0.39907 0.59524 -0.01057 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.00000 0.98518 3 1PY 0.00000 0.00000 1.08810 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00965 9 1PY 0.00000 0.00000 0.00000 0.99299 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 5 C 1S 1.10056 12 1PX 0.00000 1.00947 13 1PY 0.00000 0.00000 0.99320 14 1PZ 0.00000 0.00000 0.00000 1.05070 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PX 0.98515 17 1PY 0.00000 1.08815 18 1PZ 0.00000 0.00000 1.07116 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02272 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11571 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02276 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98518 3 1PY 1.08810 4 1PZ 1.07117 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00965 9 1PY 0.99299 10 1PZ 1.05070 11 5 C 1S 1.10056 12 1PX 1.00947 13 1PY 0.99320 14 1PZ 1.05070 15 6 C 1S 1.12397 16 1PX 0.98515 17 1PY 1.08815 18 1PZ 1.07116 19 7 H 1S 0.86250 20 8 H 1S 0.86249 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02281 25 1PY 1.02272 26 1PZ 1.11571 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02276 32 1PZ 1.11573 33 15 H 1S 0.85615 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850804 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268427 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862499 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850798 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280250 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280372 0.000000 0.000000 15 H 0.000000 0.000000 0.856152 0.000000 16 H 0.000000 0.000000 0.000000 0.862560 Mulliken charges: 1 1 C -0.268443 2 H 0.149196 3 H 0.134662 4 C -0.153912 5 C -0.153932 6 C -0.268427 7 H 0.137501 8 H 0.137508 9 H 0.134658 10 H 0.149202 11 C -0.280250 12 H 0.137459 13 H 0.143861 14 C -0.280372 15 H 0.143848 16 H 0.137440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015415 4 C -0.016411 5 C -0.016424 6 C 0.015434 11 C 0.001070 14 C 0.000917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= 0.0000 Z= 0.1474 Tot= 0.5521 N-N= 1.440474524563D+02 E-N=-2.461450420248D+02 KE=-2.102703270363D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057667 -1.075211 2 O -0.952655 -0.971423 3 O -0.926194 -0.941243 4 O -0.805971 -0.818335 5 O -0.751836 -0.777564 6 O -0.656485 -0.680197 7 O -0.619269 -0.613098 8 O -0.588241 -0.586477 9 O -0.530464 -0.499585 10 O -0.512352 -0.489815 11 O -0.501738 -0.505148 12 O -0.462295 -0.453827 13 O -0.461034 -0.480574 14 O -0.440233 -0.447720 15 O -0.429244 -0.457701 16 O -0.327546 -0.360864 17 O -0.325329 -0.354735 18 V 0.017323 -0.260068 19 V 0.030658 -0.254567 20 V 0.098264 -0.218327 21 V 0.184957 -0.168018 22 V 0.193647 -0.188120 23 V 0.209693 -0.151748 24 V 0.210088 -0.237025 25 V 0.216298 -0.211608 26 V 0.218222 -0.178912 27 V 0.224927 -0.243709 28 V 0.229013 -0.244547 29 V 0.234946 -0.245884 30 V 0.238257 -0.188999 31 V 0.239725 -0.207092 32 V 0.244441 -0.201870 33 V 0.244608 -0.228485 34 V 0.249283 -0.209641 Total kinetic energy from orbitals=-2.102703270363D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C6H10|AOZ15|22-Jan-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral =grid=ultrafine pop=full||Title Card Required||0,1|C,-0.7009794163,-1. 4981536716,-0.2851807915|H,-0.2761683661,-2.48885131,-0.4135574494|H,- 1.7820014237,-1.4858998621,-0.3269624481|C,0.0320324506,-0.3559763589, -0.5341965765|C,1.4197516899,-0.32087729,-0.2810829133|C,2.0727717032, -1.4280951389,0.2203916607|H,-0.475358282,0.5800332245,-0.7662099187|H ,1.9299064551,0.6408680636,-0.3275260688|H,3.0973006057,-1.3627847041, 0.5619094625|H,1.7694845625,-2.4371984539,-0.0406472058|C,1.0177277718 ,-1.6828379312,2.0348104942|H,1.5726687322,-2.5937384528,2.2211538521| H,1.4839078014,-0.7894426331,2.4327637302|C,-0.3413026997,-1.717614057 7,1.7875042047|H,-0.9615371523,-0.8524256534,1.9883515387|H,-0.8803130 725,-2.6566520705,1.7743051089||Version=EM64W-G09RevD.01|State=1-A|HF= 0.1128603|RMSD=6.886e-009|RMSF=2.143e-005|Dipole=-0.0234785,-0.1533237 ,0.1520406|PG=C01 [X(C6H10)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 5 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 11:21:40 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7009794163,-1.4981536716,-0.2851807915 H,0,-0.2761683661,-2.48885131,-0.4135574494 H,0,-1.7820014237,-1.4858998621,-0.3269624481 C,0,0.0320324506,-0.3559763589,-0.5341965765 C,0,1.4197516899,-0.32087729,-0.2810829133 C,0,2.0727717032,-1.4280951389,0.2203916607 H,0,-0.475358282,0.5800332245,-0.7662099187 H,0,1.9299064551,0.6408680636,-0.3275260688 H,0,3.0973006057,-1.3627847041,0.5619094625 H,0,1.7694845625,-2.4371984539,-0.0406472058 C,0,1.0177277718,-1.6828379312,2.0348104942 H,0,1.5726687322,-2.5937384528,2.2211538521 H,0,1.4839078014,-0.7894426331,2.4327637302 C,0,-0.3413026997,-1.7176140577,1.7875042047 H,0,-0.9615371523,-0.8524256534,1.9883515387 H,0,-0.8803130725,-2.6566520705,1.7743051089 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,16) 2.2759 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.7547 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(6,11) 2.1143 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.3689 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.2757 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3773 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7499 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9617 calculate D2E/DX2 analytically ! ! A4 A(1,2,16) 81.3571 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.7087 calculate D2E/DX2 analytically ! ! A6 A(1,4,7) 120.1395 calculate D2E/DX2 analytically ! ! A7 A(5,4,7) 118.3439 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 120.7091 calculate D2E/DX2 analytically ! ! A9 A(4,5,8) 118.3427 calculate D2E/DX2 analytically ! ! A10 A(4,5,13) 101.2675 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 120.1432 calculate D2E/DX2 analytically ! ! A12 A(6,5,13) 59.6316 calculate D2E/DX2 analytically ! ! A13 A(8,5,13) 100.4403 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.9606 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 121.7571 calculate D2E/DX2 analytically ! ! A16 A(5,6,11) 99.9282 calculate D2E/DX2 analytically ! ! A17 A(5,6,12) 127.0054 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 113.3648 calculate D2E/DX2 analytically ! ! A19 A(9,6,11) 102.0592 calculate D2E/DX2 analytically ! ! A20 A(9,6,12) 87.8803 calculate D2E/DX2 analytically ! ! A21 A(10,6,11) 87.4176 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 90.0657 calculate D2E/DX2 analytically ! ! A23 A(6,11,14) 109.8911 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2022 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.9107 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.6427 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 79.3631 calculate D2E/DX2 analytically ! ! A28 A(5,13,11) 76.6079 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 120.6519 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 120.9035 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 114.1961 calculate D2E/DX2 analytically ! ! A32 A(2,16,14) 79.3764 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -79.3542 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 122.735 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -33.4992 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,7) 156.9634 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 170.2377 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 0.7002 calculate D2E/DX2 analytically ! ! D7 D(1,2,16,14) -49.9084 calculate D2E/DX2 analytically ! ! D8 D(1,4,5,6) 0.0171 calculate D2E/DX2 analytically ! ! D9 D(1,4,5,8) -169.7229 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,13) -61.2168 calculate D2E/DX2 analytically ! ! D11 D(7,4,5,6) 169.7385 calculate D2E/DX2 analytically ! ! D12 D(7,4,5,8) -0.0015 calculate D2E/DX2 analytically ! ! D13 D(7,4,5,13) 108.5046 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,9) -170.2851 calculate D2E/DX2 analytically ! ! D15 D(4,5,6,10) 33.4728 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,11) -59.6542 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,12) -56.8223 calculate D2E/DX2 analytically ! ! D18 D(8,5,6,9) -0.7293 calculate D2E/DX2 analytically ! ! D19 D(8,5,6,10) -156.9713 calculate D2E/DX2 analytically ! ! D20 D(8,5,6,11) 109.9016 calculate D2E/DX2 analytically ! ! D21 D(8,5,6,12) 112.7335 calculate D2E/DX2 analytically ! ! D22 D(13,5,6,9) -85.1407 calculate D2E/DX2 analytically ! ! D23 D(13,5,6,10) 118.6173 calculate D2E/DX2 analytically ! ! D24 D(13,5,6,11) 25.4902 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,12) 28.3222 calculate D2E/DX2 analytically ! ! D26 D(4,5,13,11) 60.8784 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,11) -58.2511 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,11) -177.1881 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,13) -70.7497 calculate D2E/DX2 analytically ! ! D30 D(5,6,11,14) 52.0998 calculate D2E/DX2 analytically ! ! D31 D(9,6,11,13) 54.1016 calculate D2E/DX2 analytically ! ! D32 D(9,6,11,14) 176.9511 calculate D2E/DX2 analytically ! ! D33 D(10,6,11,13) 167.4494 calculate D2E/DX2 analytically ! ! D34 D(10,6,11,14) -69.7012 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,6) -49.9395 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,10) -112.7593 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,10) 90.2537 calculate D2E/DX2 analytically ! ! D38 D(6,11,13,5) 28.6079 calculate D2E/DX2 analytically ! ! D39 D(12,11,13,5) 118.2166 calculate D2E/DX2 analytically ! ! D40 D(14,11,13,5) -84.7287 calculate D2E/DX2 analytically ! ! D41 D(6,11,14,15) -102.5022 calculate D2E/DX2 analytically ! ! D42 D(6,11,14,16) 101.9952 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,15) 155.4732 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,16) -0.0294 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) -0.0421 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) -155.5446 calculate D2E/DX2 analytically ! ! D47 D(11,14,16,2) -90.2583 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,2) 112.7631 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 -0.700979 -1.498154 -0.285181 2 1 0 -0.276168 -2.488851 -0.413557 3 1 0 -1.782001 -1.485900 -0.326962 4 6 0 0.032032 -0.355976 -0.534197 5 6 0 1.419752 -0.320877 -0.281083 6 6 0 2.072772 -1.428095 0.220392 7 1 0 -0.475358 0.580033 -0.766210 8 1 0 1.929906 0.640868 -0.327526 9 1 0 3.097301 -1.362785 0.561909 10 1 0 1.769485 -2.437198 -0.040647 11 6 0 1.017728 -1.682838 2.034810 12 1 0 1.572669 -2.593738 2.221154 13 1 0 1.483908 -0.789443 2.432764 14 6 0 -0.341303 -1.717614 1.787504 15 1 0 -0.961537 -0.852426 1.988352 16 1 0 -0.880313 -2.656652 1.774305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081899 1.811337 0.000000 4 C 1.379813 2.158402 2.147182 0.000000 5 C 2.425592 2.755686 3.407434 1.411050 0.000000 6 C 2.820320 2.654169 3.893869 2.425584 1.379798 7 H 2.145030 3.095496 2.483613 1.089674 2.153701 8 H 3.390983 3.830054 4.278014 2.153680 1.089665 9 H 3.893946 3.687798 4.961133 3.407489 2.147179 10 H 2.654203 2.080006 3.687818 2.755688 2.158457 11 C 2.893168 2.884152 3.668138 3.054825 2.716601 12 H 3.556894 3.220389 4.355917 3.869508 3.383854 13 H 3.558543 3.753319 4.332125 3.331469 2.754747 14 C 2.115078 2.333178 2.569100 2.717302 3.054708 15 H 2.377773 2.986099 2.536756 2.756246 3.332178 16 H 2.369760 2.275937 2.568857 3.384474 3.869207 6 7 8 9 10 6 C 0.000000 7 H 3.391007 0.000000 8 H 2.145048 2.445699 0.000000 9 H 1.081924 4.278123 2.483652 0.000000 10 H 1.085548 3.830071 3.095566 1.811225 0.000000 11 C 2.114268 3.898154 3.436905 2.568364 2.332750 12 H 2.368940 4.815764 4.133530 2.567653 2.275738 13 H 2.376810 3.993447 3.140685 2.536110 2.985702 14 C 2.892649 3.437820 3.897972 3.667694 2.883637 15 H 3.558667 3.142597 3.994203 4.332363 3.753241 16 H 3.555940 4.134530 4.815461 4.354929 3.219261 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.083442 1.818829 0.000000 14 C 1.381786 2.149170 2.146918 0.000000 15 H 2.146912 3.083596 2.486296 1.083320 0.000000 16 H 2.149124 2.494143 3.083761 1.082820 1.818694 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 -0.382071 1.409744 0.509635 2 1 0 -0.066208 1.040201 1.480250 3 1 0 -0.270014 2.480290 0.400644 4 6 0 -1.261558 0.703500 -0.285102 5 6 0 -1.258968 -0.707548 -0.285112 6 6 0 -0.377145 -1.410572 0.509865 7 1 0 -1.848471 1.219766 -1.044306 8 1 0 -1.844004 -1.225929 -1.044311 9 1 0 -0.261699 -2.480835 0.401389 10 1 0 -0.062526 -1.039802 1.480411 11 6 0 1.457391 -0.688732 -0.254041 12 1 0 1.985953 -1.244301 0.510411 13 1 0 1.294061 -1.241105 -1.171676 14 6 0 1.455546 0.693054 -0.253957 15 1 0 1.291450 1.245190 -1.171453 16 1 0 1.982287 1.249840 0.510917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994008 3.8660938 2.4557403 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.722009653854 2.664030999975 0.963069775245 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 H2 Shell 2 S 6 bf 5 - 5 -0.125115904645 1.965694840610 2.797267968486 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 H3 Shell 3 S 6 bf 6 - 6 -0.510251649360 4.687069737307 0.757108377679 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 C4 Shell 4 SP 6 bf 7 - 10 -2.383998503380 1.329422718728 -0.538765107613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.379104111193 -1.337071556082 -0.538784178327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -0.712700480721 -2.665593953710 0.963505709707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.493104889246 2.305024087544 -1.973453178846 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 -3.484662461126 -2.316669227171 -1.973462108133 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 -0.494539453761 -4.688099339450 0.758515389004 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 -0.118157163827 -1.964941142160 2.797571214465 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 2.754069304710 -1.301513947070 -0.480068834927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.752906893689 -2.351388210774 0.964537114444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.445420751411 -2.345348562703 -2.214146311608 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 C14 Shell 14 SP 6 bf 29 - 32 2.750583079017 1.309681554664 -0.479908481873 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 H15 Shell 15 S 6 bf 33 - 33 2.440486092071 2.353068218230 -2.213724917903 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 3.745979977318 2.361854699540 0.965493159130 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 144.0474524563 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\TS Comp\Exercises\Exercise_1\TS_PM6_Level_Method_1.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=895192. 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) = 0.112860250659 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-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=4.22D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=1.81D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 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 -- -1.05767 -0.95266 -0.92619 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61927 -0.58824 -0.53046 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46103 -0.44023 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21630 0.21822 0.22493 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92619 -0.80597 -0.75184 1 1 C 1S 0.34924 -0.08975 -0.47056 0.36874 0.04116 2 1PX -0.04134 0.11777 0.05596 0.05824 -0.16469 3 1PY -0.09854 0.04000 -0.01104 0.08501 -0.02335 4 1PZ -0.05781 0.03552 0.05754 0.12099 -0.05075 5 2 H 1S 0.16150 -0.00794 -0.17526 0.23630 -0.03406 6 3 H 1S 0.12139 -0.01649 -0.22681 0.21652 -0.00744 7 4 C 1S 0.42075 -0.30425 -0.28765 -0.26950 0.18326 8 1PX 0.08929 0.01563 -0.08279 0.14951 -0.01629 9 1PY -0.06843 0.06927 -0.20484 0.20428 0.12103 10 1PZ 0.05898 -0.01166 -0.06467 0.17741 0.00856 11 5 C 1S 0.42088 -0.30368 0.28800 -0.26973 -0.18309 12 1PX 0.08908 0.01609 0.08344 0.15023 0.01573 13 1PY 0.06867 -0.06963 -0.20447 -0.20358 0.12124 14 1PZ 0.05902 -0.01154 0.06471 0.17741 -0.00887 15 6 C 1S 0.34950 -0.08873 0.47060 0.36861 -0.04156 16 1PX -0.04164 0.11789 -0.05610 0.05866 0.16485 17 1PY 0.09839 -0.03961 -0.01125 -0.08482 -0.02279 18 1PZ -0.05788 0.03539 -0.05759 0.12110 0.05055 19 7 H 1S 0.13870 -0.12373 -0.13511 -0.18299 0.11919 20 8 H 1S 0.13876 -0.12347 0.13527 -0.18313 -0.11899 21 9 H 1S 0.12151 -0.01601 0.22682 0.21649 0.00726 22 10 H 1S 0.16160 -0.00755 0.17521 0.23630 0.03375 23 11 C 1S 0.27703 0.50633 0.11875 -0.12783 0.40906 24 1PX -0.04605 0.04462 -0.03279 -0.05727 0.03737 25 1PY 0.06272 0.14401 -0.08543 -0.08335 -0.27836 26 1PZ 0.01257 -0.00508 0.01095 0.06221 -0.00323 27 12 H 1S 0.11320 0.21078 0.07909 -0.01893 0.28976 28 13 H 1S 0.11895 0.19669 0.08185 -0.05930 0.27193 29 14 C 1S 0.27688 0.50612 -0.11998 -0.12821 -0.40897 30 1PX -0.04582 0.04507 0.03286 -0.05751 -0.03656 31 1PY -0.06295 -0.14403 -0.08491 0.08292 -0.27852 32 1PZ 0.01254 -0.00513 -0.01090 0.06218 0.00317 33 15 H 1S 0.11884 0.19660 -0.08231 -0.05954 -0.27197 34 16 H 1S 0.11312 0.21062 -0.07957 -0.01920 -0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61927 -0.58824 -0.53046 -0.51235 1 1 C 1S -0.23984 -0.06008 -0.00913 -0.00420 -0.02869 2 1PX -0.14970 0.01603 0.08298 0.24077 -0.00978 3 1PY -0.11951 -0.34615 0.09882 0.04850 -0.04965 4 1PZ -0.25289 0.15547 0.15892 0.30688 -0.14754 5 2 H 1S -0.24382 0.14812 0.10473 0.23690 -0.10495 6 3 H 1S -0.18749 -0.26310 0.05772 0.03521 -0.03429 7 4 C 1S 0.28066 -0.00147 0.02494 -0.01990 0.01986 8 1PX -0.07080 0.13074 -0.20747 -0.18600 0.14048 9 1PY 0.16642 -0.29702 -0.03852 -0.28640 -0.05517 10 1PZ -0.11738 0.23173 -0.13218 -0.16005 0.07115 11 5 C 1S -0.28059 -0.00132 0.02517 -0.01993 0.01969 12 1PX 0.07009 0.12964 -0.20776 -0.18709 0.13997 13 1PY 0.16690 0.29742 0.03763 0.28572 0.05568 14 1PZ 0.11748 0.23165 -0.13234 -0.16021 0.07065 15 6 C 1S 0.23978 -0.06019 -0.00932 -0.00425 -0.02885 16 1PX 0.15005 0.01481 0.08323 0.24097 -0.00965 17 1PY -0.11880 0.34636 -0.09847 -0.04780 0.04837 18 1PZ 0.25318 0.15523 0.15884 0.30688 -0.14799 19 7 H 1S 0.25962 -0.24401 0.13809 0.04720 -0.10242 20 8 H 1S -0.25967 -0.24386 0.13838 0.04728 -0.10213 21 9 H 1S 0.18737 -0.26322 0.05763 0.03533 -0.03345 22 10 H 1S 0.24399 0.14799 0.10459 0.23683 -0.10552 23 11 C 1S -0.14377 -0.01022 -0.00302 -0.02073 -0.02212 24 1PX -0.03190 -0.00570 0.20042 -0.10963 0.11647 25 1PY 0.09356 0.09570 -0.04446 -0.19080 -0.56125 26 1PZ 0.04991 0.13613 0.42617 -0.22199 0.02975 27 12 H 1S -0.07755 0.02112 0.28220 -0.07457 0.25520 28 13 H 1S -0.12481 -0.11900 -0.24212 0.19868 0.17006 29 14 C 1S 0.14372 -0.01041 -0.00306 -0.02074 -0.02206 30 1PX 0.03178 -0.00551 0.20010 -0.11013 0.11496 31 1PY 0.09369 -0.09584 0.04490 0.19052 0.56157 32 1PZ -0.04951 0.13617 0.42618 -0.22211 0.02983 33 15 H 1S 0.12459 -0.11914 -0.24207 0.19875 0.17016 34 16 H 1S 0.07774 0.02105 0.28214 -0.07469 0.25517 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46103 -0.44023 -0.42924 1 1 C 1S -0.05077 0.00664 -0.05274 -0.00571 -0.01050 2 1PX 0.08692 0.31357 0.11140 0.07440 0.10648 3 1PY 0.48480 0.04656 -0.01173 -0.32965 -0.05706 4 1PZ -0.11791 -0.22403 0.29660 0.03697 0.23661 5 2 H 1S -0.18685 -0.08976 0.20130 0.15813 0.18463 6 3 H 1S 0.34737 0.08442 -0.05461 -0.26954 -0.06280 7 4 C 1S -0.06365 -0.02259 0.06569 -0.04704 0.02021 8 1PX -0.14254 0.28314 -0.25352 0.04201 -0.14684 9 1PY 0.00358 -0.18417 0.02664 0.38713 -0.00534 10 1PZ -0.20140 -0.27753 -0.20461 -0.19811 -0.13811 11 5 C 1S 0.06367 -0.02364 -0.06541 -0.04690 -0.02033 12 1PX 0.14297 0.28612 0.24873 0.04286 0.14752 13 1PY 0.00454 0.18560 0.02416 -0.38698 -0.00543 14 1PZ 0.20129 -0.27470 0.20876 -0.19881 0.13713 15 6 C 1S 0.05072 0.00744 0.05259 -0.00576 0.01054 16 1PX -0.08817 0.31233 -0.11617 0.07400 -0.10552 17 1PY 0.48456 -0.04604 -0.01110 0.33021 -0.05674 18 1PZ 0.11732 -0.22839 -0.29286 0.03768 -0.23695 19 7 H 1S 0.12681 -0.05251 0.27317 0.22210 0.16216 20 8 H 1S -0.12708 -0.05644 -0.27197 0.22285 -0.16170 21 9 H 1S -0.34731 0.08542 0.05293 -0.26984 0.06230 22 10 H 1S 0.18659 -0.09276 -0.19959 0.15885 -0.18441 23 11 C 1S 0.02234 -0.01011 0.00118 -0.00359 0.00031 24 1PX 0.00033 -0.30441 -0.11703 -0.16835 0.15819 25 1PY -0.00427 0.03372 -0.00237 -0.10892 -0.00075 26 1PZ 0.04552 0.18719 -0.27120 0.04909 0.37593 27 12 H 1S 0.03527 -0.02695 -0.20519 0.00866 0.28229 28 13 H 1S -0.02424 -0.08989 0.20056 0.03150 -0.27955 29 14 C 1S -0.02242 -0.00997 -0.00101 -0.00356 -0.00033 30 1PX -0.00024 -0.30206 0.12138 -0.16832 -0.15892 31 1PY -0.00281 -0.03448 -0.00128 0.10851 -0.00119 32 1PZ -0.04535 0.19200 0.26847 0.04949 -0.37555 33 15 H 1S 0.02464 -0.09349 -0.19906 0.03116 0.27931 34 16 H 1S -0.03466 -0.02302 0.20571 0.00910 -0.28243 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 0.05820 0.04356 0.08136 -0.01806 0.04921 2 1PX 0.46881 0.02831 0.48009 0.03129 0.34800 3 1PY -0.16004 -0.03578 -0.14406 0.00617 -0.09765 4 1PZ -0.26374 0.04646 -0.28358 -0.02212 -0.17976 5 2 H 1S 0.00806 0.09692 -0.01187 -0.07276 -0.01736 6 3 H 1S -0.04152 -0.00810 -0.00707 -0.00184 0.02130 7 4 C 1S 0.00033 -0.00643 0.00427 0.01685 0.05372 8 1PX 0.21169 0.33875 -0.22825 -0.34418 -0.30366 9 1PY -0.03516 -0.02079 0.04691 0.00884 0.00239 10 1PZ -0.25851 -0.29288 0.20838 0.29300 0.29845 11 5 C 1S -0.00059 -0.00637 0.00425 -0.01677 -0.05371 12 1PX -0.20135 0.34492 -0.22946 0.34324 0.30375 13 1PY -0.03540 0.02305 -0.04783 0.00982 0.00346 14 1PZ 0.24954 -0.30033 0.20950 -0.29204 -0.29850 15 6 C 1S -0.05692 0.04533 0.08131 0.01840 -0.04933 16 1PX -0.46709 0.04193 0.47956 -0.02907 -0.34798 17 1PY -0.16015 0.04060 0.14540 0.00673 -0.09881 18 1PZ 0.26493 0.03864 -0.28359 0.02082 0.17998 19 7 H 1S 0.05389 0.00588 0.03357 -0.01093 -0.00104 20 8 H 1S -0.05359 0.00739 0.03352 0.01109 0.00104 21 9 H 1S 0.04115 -0.00924 -0.00713 0.00189 -0.02126 22 10 H 1S -0.00512 0.09712 -0.01217 0.07274 0.01731 23 11 C 1S 0.02446 -0.07548 -0.04521 -0.07024 0.05850 24 1PX 0.22497 0.47371 0.21290 0.48742 -0.34848 25 1PY -0.02097 0.10098 0.04229 0.07105 -0.05682 26 1PZ -0.11178 -0.18432 -0.09048 -0.19734 0.14667 27 12 H 1S 0.05210 -0.01092 -0.04871 0.04300 0.00079 28 13 H 1S 0.07536 -0.02456 -0.04284 0.03112 -0.00185 29 14 C 1S -0.02660 -0.07475 -0.04555 0.07002 -0.05848 30 1PX -0.21103 0.48069 0.21551 -0.48673 0.34848 31 1PY -0.02439 -0.09901 -0.04204 0.06955 -0.05586 32 1PZ 0.10626 -0.18725 -0.09134 0.19671 -0.14636 33 15 H 1S -0.07602 -0.02243 -0.04267 -0.03143 0.00205 34 16 H 1S -0.05226 -0.00922 -0.04839 -0.04312 -0.00078 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19365 0.20969 0.21009 0.21630 1 1 C 1S -0.03961 -0.14399 0.02956 -0.01779 -0.14563 2 1PX 0.12980 0.22003 -0.00131 0.00902 0.10911 3 1PY 0.22603 0.08968 0.00096 0.03974 0.40406 4 1PZ 0.02717 0.31188 0.00584 -0.01814 -0.07944 5 2 H 1S 0.07502 -0.20583 -0.02032 0.03794 0.28567 6 3 H 1S -0.24676 0.04553 -0.02584 -0.02870 -0.29792 7 4 C 1S -0.14333 0.07221 0.00569 0.02403 0.24222 8 1PX 0.05625 0.29654 0.00661 0.00121 0.07237 9 1PY 0.56931 0.06274 -0.03742 0.01623 0.15121 10 1PZ 0.04743 0.29515 -0.00646 0.00435 0.06990 11 5 C 1S 0.14323 0.07224 -0.00680 0.02381 0.24183 12 1PX -0.05827 0.29677 -0.00656 0.00101 0.07212 13 1PY 0.56913 -0.06189 -0.03666 -0.01802 -0.15026 14 1PZ -0.04736 0.29529 0.00624 0.00466 0.06936 15 6 C 1S 0.03961 -0.14407 -0.02879 -0.01923 -0.14517 16 1PX -0.13045 0.22045 0.00086 0.00922 0.10971 17 1PY 0.22583 -0.08891 0.00290 -0.03964 -0.40389 18 1PZ -0.02714 0.31202 -0.00506 -0.01829 -0.08046 19 7 H 1S -0.11072 0.31068 0.01494 -0.02031 -0.16615 20 8 H 1S 0.11091 0.31063 -0.01402 -0.02103 -0.16629 21 9 H 1S 0.24700 0.04551 0.02729 -0.02740 -0.29846 22 10 H 1S -0.07525 -0.20589 0.01861 0.03881 0.28661 23 11 C 1S 0.01088 0.00309 0.20571 -0.01978 -0.01630 24 1PX -0.00027 -0.01146 -0.06478 -0.17405 0.00038 25 1PY 0.02360 -0.00183 0.62679 0.03612 0.01618 26 1PZ 0.00047 -0.00454 0.03581 -0.39863 0.04745 27 12 H 1S 0.00910 0.00539 0.15545 0.41621 -0.02765 28 13 H 1S 0.00327 -0.00745 0.17551 -0.36194 0.06313 29 14 C 1S -0.01088 0.00308 -0.20471 -0.02984 -0.01613 30 1PX 0.00022 -0.01141 0.07138 -0.17030 0.00037 31 1PY 0.02361 0.00187 0.62786 -0.00633 -0.01625 32 1PZ -0.00050 -0.00453 -0.01644 -0.39980 0.04737 33 15 H 1S -0.00331 -0.00747 -0.15770 -0.36962 0.06300 34 16 H 1S -0.00907 0.00536 -0.17511 0.40824 -0.02770 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22493 0.22901 0.23495 0.23826 1 1 C 1S 0.21305 0.16680 0.39962 -0.00869 0.18646 2 1PX -0.23172 0.01941 0.04557 0.01072 0.05081 3 1PY -0.03854 -0.11595 0.14244 -0.01555 0.36959 4 1PZ -0.34158 0.15110 0.14477 -0.01124 -0.00699 5 2 H 1S 0.20195 -0.31409 -0.32123 -0.00281 -0.02533 6 3 H 1S -0.14892 0.00160 -0.38419 0.00058 -0.43391 7 4 C 1S 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0.06207 0.02919 27 12 H 1S 0.00305 0.07185 -0.07846 -0.40811 -0.02352 28 13 H 1S 0.00458 0.03609 -0.10365 -0.25362 0.01869 29 14 C 1S 0.00711 0.08895 0.09889 -0.47035 0.02685 30 1PX 0.01921 0.03854 0.02242 -0.13193 -0.00495 31 1PY -0.00773 -0.02370 0.06814 0.03110 -0.04013 32 1PZ -0.00265 0.01449 -0.01944 -0.06212 -0.02925 33 15 H 1S -0.00424 -0.03599 -0.10329 0.25285 -0.01902 34 16 H 1S -0.00315 -0.07165 -0.07818 0.40719 0.02323 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24444 0.24461 0.24928 1 1 C 1S 0.09310 0.00812 0.10125 -0.31176 2 1PX -0.12664 -0.00134 0.04639 -0.02360 3 1PY 0.14432 -0.02524 -0.00947 0.08964 4 1PZ -0.22878 0.01448 0.05598 -0.17374 5 2 H 1S 0.17189 -0.02490 -0.12677 0.38458 6 3 H 1S -0.20076 0.02023 -0.06315 0.10420 7 4 C 1S -0.29772 -0.01131 0.01831 -0.06274 8 1PX 0.06870 -0.01300 -0.03763 0.19803 9 1PY -0.24424 0.02482 0.01322 -0.05172 10 1PZ 0.12859 -0.01597 -0.02748 0.26132 11 5 C 1S -0.29860 0.01403 0.01671 0.06270 12 1PX 0.06744 0.00749 -0.03923 -0.19777 13 1PY 0.24262 0.02255 -0.01660 -0.05241 14 1PZ 0.12796 0.01185 -0.02968 -0.26126 15 6 C 1S 0.09171 0.00595 0.10175 0.31163 16 1PX -0.12645 0.00793 0.04574 0.02323 17 1PY -0.14235 -0.02347 0.01297 0.08967 18 1PZ -0.22859 -0.00628 0.05753 0.17359 19 7 H 1S 0.39677 -0.01460 -0.05026 0.28374 20 8 H 1S 0.39605 0.00707 -0.05210 -0.28364 21 9 H 1S -0.19775 -0.02856 -0.05998 -0.10419 22 10 H 1S 0.17207 0.00683 -0.12926 -0.38434 23 11 C 1S -0.04501 -0.13185 -0.35038 -0.06456 24 1PX -0.00366 0.16017 -0.06362 0.01039 25 1PY 0.03306 0.01362 0.27251 0.01612 26 1PZ 0.00784 0.45321 0.01632 -0.00117 27 12 H 1S 0.04043 -0.24768 0.34887 0.05577 28 13 H 1S 0.04578 0.45082 0.34352 0.05649 29 14 C 1S -0.04506 0.08240 -0.36633 0.06475 30 1PX -0.00390 -0.16726 -0.04076 -0.01038 31 1PY -0.03331 -0.02431 -0.27206 0.01624 32 1PZ 0.00705 -0.44699 0.07834 0.00114 33 15 H 1S 0.04534 -0.39951 0.40303 -0.05668 34 16 H 1S 0.04120 0.29359 0.31255 -0.05596 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.03116 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0.00000 1.05070 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 5 C 1S 1.10056 12 1PX 0.00000 1.00947 13 1PY 0.00000 0.00000 0.99320 14 1PZ 0.00000 0.00000 0.00000 1.05070 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PX 0.98515 17 1PY 0.00000 1.08815 18 1PZ 0.00000 0.00000 1.07116 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02272 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11571 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02276 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98518 3 1PY 1.08810 4 1PZ 1.07117 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00965 9 1PY 0.99299 10 1PZ 1.05070 11 5 C 1S 1.10056 12 1PX 1.00947 13 1PY 0.99320 14 1PZ 1.05070 15 6 C 1S 1.12397 16 1PX 0.98515 17 1PY 1.08815 18 1PZ 1.07116 19 7 H 1S 0.86250 20 8 H 1S 0.86249 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02281 25 1PY 1.02272 26 1PZ 1.11571 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02276 32 1PZ 1.11573 33 15 H 1S 0.85615 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268443 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850804 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268427 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862499 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850798 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280250 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280372 0.000000 0.000000 15 H 0.000000 0.000000 0.856152 0.000000 16 H 0.000000 0.000000 0.000000 0.862560 Mulliken charges: 1 1 C -0.268443 2 H 0.149196 3 H 0.134662 4 C -0.153912 5 C -0.153932 6 C -0.268427 7 H 0.137501 8 H 0.137508 9 H 0.134658 10 H 0.149202 11 C -0.280250 12 H 0.137459 13 H 0.143861 14 C -0.280372 15 H 0.143848 16 H 0.137440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015415 4 C -0.016411 5 C -0.016424 6 C 0.015433 11 C 0.001070 14 C 0.000917 APT charges: 1 1 C -0.219725 2 H 0.122200 3 H 0.154899 4 C -0.194307 5 C -0.194433 6 C -0.219673 7 H 0.154263 8 H 0.154287 9 H 0.154920 10 H 0.122210 11 C -0.303689 12 H 0.150715 13 H 0.135666 14 C -0.303784 15 H 0.135698 16 H 0.150675 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057374 4 C -0.040044 5 C -0.040146 6 C 0.057458 11 C -0.017307 14 C -0.017410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= 0.0000 Z= 0.1474 Tot= 0.5521 N-N= 1.440474524563D+02 E-N=-2.461450420255D+02 KE=-2.102703270350D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057667 -1.075211 2 O -0.952655 -0.971423 3 O -0.926194 -0.941243 4 O -0.805971 -0.818335 5 O -0.751836 -0.777564 6 O -0.656485 -0.680197 7 O -0.619269 -0.613098 8 O -0.588241 -0.586477 9 O -0.530464 -0.499585 10 O -0.512352 -0.489815 11 O -0.501738 -0.505148 12 O -0.462295 -0.453827 13 O -0.461034 -0.480574 14 O -0.440233 -0.447720 15 O -0.429244 -0.457701 16 O -0.327546 -0.360864 17 O -0.325329 -0.354735 18 V 0.017323 -0.260068 19 V 0.030658 -0.254567 20 V 0.098264 -0.218327 21 V 0.184957 -0.168018 22 V 0.193647 -0.188120 23 V 0.209693 -0.151748 24 V 0.210088 -0.237025 25 V 0.216298 -0.211608 26 V 0.218222 -0.178912 27 V 0.224927 -0.243709 28 V 0.229013 -0.244547 29 V 0.234946 -0.245884 30 V 0.238257 -0.188999 31 V 0.239725 -0.207092 32 V 0.244441 -0.201870 33 V 0.244608 -0.228485 34 V 0.249283 -0.209641 Total kinetic energy from orbitals=-2.102703270350D+01 Exact polarizability: 62.774 -0.006 67.153 6.707 0.013 33.560 Approx polarizability: 52.492 -0.008 60.149 7.636 0.015 24.972 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 --- -949.1393 -0.6153 -0.1663 -0.0067 2.5688 4.0740 Low frequencies --- 4.9848 145.2597 200.4890 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5113370 4.9020591 3.6304033 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 -- -949.1393 145.2595 200.4890 Red. masses -- 6.8318 2.0462 4.7245 Frc consts -- 3.6261 0.0254 0.1119 IR Inten -- 15.7164 0.5802 2.1951 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 -0.14 -0.11 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.11 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 6 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.11 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 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 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 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 13 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 14 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 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 -0.02 0.28 -0.37 0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3652 355.1395 406.9169 Red. masses -- 2.6566 2.7476 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4114 0.6354 1.2543 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 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 6 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 7 1 0.33 0.04 -0.21 0.19 -0.10 -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 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 10 1 -0.13 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 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 13 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 15 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 16 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4347 592.4433 662.1814 Red. masses -- 3.6322 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2808 IR Inten -- 3.5530 3.2346 6.0048 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 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 6 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 7 1 -0.25 0.07 0.22 0.22 -0.04 0.08 0.03 0.00 -0.01 8 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 9 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 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 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 -0.08 14 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 713.0014 796.7979 863.2389 Red. masses -- 1.1620 1.2233 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7562 0.0023 9.0544 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 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 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 6 -0.05 0.01 0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 6 6 -0.01 0.04 0.02 0.02 -0.03 -0.03 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 0.03 -0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 9 1 0.32 0.10 -0.31 -0.41 -0.11 0.33 0.00 0.00 0.00 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 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.21 0.42 0.16 13 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 14 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 15 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 -0.05 0.42 0.26 16 1 0.04 0.01 -0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9139 924.1999 927.0660 Red. masses -- 1.2698 1.1335 1.0663 Frc consts -- 0.6032 0.5704 0.5399 IR Inten -- 8.9561 26.7424 0.8831 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 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.02 0.00 0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 5 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 6 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 7 1 0.20 -0.06 -0.20 -0.34 0.02 0.27 -0.01 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 0.32 0.02 0.06 0.45 0.03 -0.03 0.00 0.00 -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 1 -0.21 -0.03 0.10 -0.08 0.02 0.05 0.45 0.03 -0.25 13 1 -0.23 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.06 -0.02 0.04 -0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.6830 973.5259 1035.6223 Red. masses -- 1.3244 1.4212 1.1320 Frc consts -- 0.7112 0.7936 0.7153 IR Inten -- 5.4531 2.0821 0.7708 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 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 3 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 4 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 5 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 6 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 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 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.20 0.08 -0.27 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 1 0.20 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 13 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.11 0.00 0.02 -0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8745 1092.2679 1092.7381 Red. masses -- 1.4820 1.2237 1.3193 Frc consts -- 0.9587 0.8602 0.9282 IR Inten -- 10.1383 100.9348 12.4353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.07 0.03 0.06 -0.04 0.03 0.02 2 1 0.15 0.31 0.10 0.41 -0.09 -0.15 0.20 -0.11 -0.10 3 1 -0.39 -0.05 -0.28 0.34 -0.04 -0.17 0.22 -0.02 -0.04 4 6 -0.01 0.06 -0.07 0.00 0.01 -0.02 0.01 -0.02 0.00 5 6 0.01 0.06 0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 6 6 0.01 -0.10 -0.04 -0.04 -0.01 0.03 0.08 0.04 -0.05 7 1 -0.04 0.20 0.06 0.00 0.03 -0.01 0.00 -0.09 -0.04 8 1 0.04 0.20 -0.06 0.00 -0.08 0.01 0.00 -0.05 0.03 9 1 0.39 -0.05 0.28 0.15 0.03 -0.12 -0.39 -0.04 0.14 10 1 -0.15 0.31 -0.10 0.22 0.01 -0.06 -0.41 -0.15 0.18 11 6 0.03 0.00 -0.01 -0.02 0.00 0.01 0.10 0.01 -0.03 12 1 -0.13 -0.02 0.08 0.21 0.04 -0.11 -0.35 -0.11 0.18 13 1 -0.20 -0.04 0.05 0.25 0.08 -0.08 -0.44 -0.04 0.10 14 6 -0.03 0.00 0.01 -0.07 0.01 0.03 -0.07 0.01 0.01 15 1 0.20 -0.04 -0.05 0.45 -0.08 -0.12 0.21 0.02 -0.03 16 1 0.13 -0.02 -0.08 0.37 -0.10 -0.19 0.15 -0.06 -0.07 22 23 24 A A A Frequencies -- 1132.4365 1176.4815 1247.8383 Red. masses -- 1.4925 1.2988 1.1551 Frc consts -- 1.1277 1.0592 1.0597 IR Inten -- 0.3233 3.2353 0.8775 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 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 6 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 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 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 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 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0883 1306.1317 1324.1902 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0482 1.1491 IR Inten -- 4.1932 0.3264 23.9264 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 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 3 1 0.16 0.02 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 4 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 -0.19 0.29 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 9 1 0.16 -0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 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 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 13 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2387 1388.7078 1443.9287 Red. masses -- 1.1035 2.1707 3.8987 Frc consts -- 1.1471 2.4664 4.7891 IR Inten -- 9.6372 15.5265 1.3786 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 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 3 1 0.26 0.00 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 0.05 0.22 0.04 5 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 0.05 -0.21 0.04 6 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 7 1 0.05 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 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 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 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.06 0.12 16 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8436 1609.5976 2704.5836 Red. masses -- 8.9510 7.0472 1.0872 Frc consts -- 13.5996 10.7572 4.6855 IR Inten -- 1.5991 0.1678 0.7051 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 2 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.04 0.13 3 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 4 6 -0.14 -0.35 -0.13 0.25 0.21 0.23 0.00 0.00 0.00 5 6 -0.14 0.35 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 6 6 0.12 -0.14 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 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 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 10 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.13 11 6 0.01 0.39 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 14 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7358 2711.7766 2735.6974 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7092 4.7169 4.8805 IR Inten -- 26.4173 10.0476 86.9884 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 1 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 3 1 -0.05 -0.35 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 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 -0.05 0.36 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 10 1 0.18 0.16 0.53 -0.16 -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 1 -0.03 0.03 -0.04 -0.06 0.07 -0.08 -0.24 0.28 -0.34 13 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 0.06 0.07 0.08 -0.24 -0.29 -0.35 37 38 39 A A A Frequencies -- 2752.0817 2758.3765 2762.5784 Red. masses -- 1.0730 1.0528 1.0516 Frc consts -- 4.7882 4.7194 4.7287 IR Inten -- 65.9793 90.6584 27.7260 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 1 0.04 -0.03 0.11 0.02 -0.03 0.07 0.10 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.03 0.28 -0.03 0.06 0.50 -0.05 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 7 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.01 -0.01 0.02 8 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.02 -0.03 9 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.49 0.05 10 1 -0.04 -0.03 -0.11 0.02 0.04 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 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 13 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 0.01 -0.02 0.04 0.07 -0.21 0.35 0.04 -0.13 0.22 16 1 -0.01 -0.01 -0.02 -0.19 -0.19 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7440 2771.6543 2774.0740 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8187 4.7522 4.7720 IR Inten -- 118.1314 24.8476 141.2328 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 1 0.07 -0.07 0.20 0.09 -0.11 0.29 -0.06 0.07 -0.19 3 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.27 0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 7 1 0.34 -0.29 0.43 -0.04 0.03 -0.05 -0.04 0.03 -0.05 8 1 0.34 0.29 0.43 -0.04 -0.03 -0.04 0.04 0.03 0.05 9 1 0.01 -0.09 -0.01 0.06 -0.52 -0.05 0.03 -0.26 -0.03 10 1 0.07 0.07 0.20 0.09 0.12 0.30 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 1 -0.07 0.07 -0.11 0.13 -0.13 0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 14 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 -0.04 0.11 -0.19 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 0.12 0.12 0.18 -0.21 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.22432 466.81257 734.90718 X 0.99964 -0.00063 0.02684 Y 0.00062 1.00000 0.00005 Z -0.02684 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18554 0.11786 Rotational constants (GHZ): 4.39940 3.86609 2.45574 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.5 (Joules/Mol) 81.09381 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.00 288.46 391.87 510.97 585.46 (Kelvin) 672.53 852.39 952.73 1025.85 1146.41 1242.01 1291.90 1329.72 1333.84 1373.57 1400.68 1490.03 1507.66 1571.53 1572.20 1629.32 1692.69 1795.36 1867.66 1879.23 1905.21 1911.04 1998.04 2077.49 2310.45 2315.85 3891.29 3897.26 3901.64 3936.05 3959.63 3968.68 3974.73 3976.41 3987.79 3991.27 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= 0.099768 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= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.814 11.931 Vibration 1 0.617 1.908 2.733 Vibration 2 0.638 1.839 2.129 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 0.128864D-45 -45.889869 -105.665329 Total V=0 0.356643D+14 13.552234 31.205173 Vib (Bot) 0.328314D-58 -58.483711 -134.663721 Vib (Bot) 1 0.139779D+01 0.145442 0.334893 Vib (Bot) 2 0.994359D+00 -0.002457 -0.005657 Vib (Bot) 3 0.708709D+00 -0.149532 -0.344310 Vib (Bot) 4 0.517772D+00 -0.285862 -0.658221 Vib (Bot) 5 0.435788D+00 -0.360725 -0.830600 Vib (Bot) 6 0.361630D+00 -0.441736 -1.017134 Vib (Bot) 7 0.253997D+00 -0.595171 -1.370431 Vib (V=0) 0.908641D+01 0.958392 2.206780 Vib (V=0) 1 0.198453D+01 0.297657 0.685380 Vib (V=0) 2 0.161299D+01 0.207632 0.478090 Vib (V=0) 3 0.136733D+01 0.135875 0.312863 Vib (V=0) 4 0.121978D+01 0.086283 0.198673 Vib (V=0) 5 0.116326D+01 0.065676 0.151225 Vib (V=0) 6 0.111707D+01 0.048081 0.110710 Vib (V=0) 7 0.106082D+01 0.025640 0.059039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134290D+06 5.128045 11.807759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029409 0.000013719 0.000029912 2 1 -0.000016249 -0.000011338 0.000015248 3 1 -0.000000491 -0.000003265 -0.000001407 4 6 -0.000047400 -0.000000077 0.000054000 5 6 0.000009643 0.000016613 -0.000016504 6 6 0.000006400 -0.000010223 0.000020888 7 1 0.000001609 -0.000003449 -0.000009665 8 1 0.000007334 -0.000002662 -0.000009573 9 1 0.000000139 0.000005248 0.000001669 10 1 0.000003433 -0.000016124 -0.000006772 11 6 0.000038217 0.000066586 -0.000024577 12 1 -0.000010169 -0.000009307 0.000001060 13 1 -0.000028006 -0.000043249 0.000013588 14 6 -0.000013998 -0.000020945 -0.000035000 15 1 0.000006432 0.000007666 -0.000024783 16 1 0.000013699 0.000010806 -0.000008082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066586 RMS 0.000021434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048001 RMS 0.000012098 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 --- -0.14410 0.00211 0.00639 0.00691 0.00923 Eigenvalues --- 0.01011 0.01342 0.01491 0.01706 0.01845 Eigenvalues --- 0.02260 0.02486 0.02890 0.03101 0.03179 Eigenvalues --- 0.03475 0.04173 0.04619 0.05389 0.05743 Eigenvalues --- 0.07282 0.07461 0.08231 0.08749 0.09960 Eigenvalues --- 0.10636 0.11297 0.12917 0.21507 0.23228 Eigenvalues --- 0.24490 0.24962 0.26199 0.26858 0.27056 Eigenvalues --- 0.27346 0.27499 0.28101 0.39204 0.53898 Eigenvalues --- 0.57304 0.64448 Eigenvectors required to have negative eigenvalues: R12 D2 A4 D46 R4 1 0.37249 -0.28486 0.27934 -0.23343 0.23068 D39 R9 D3 R17 R5 1 -0.21182 0.19634 0.19400 -0.19357 0.18259 Angle between quadratic step and forces= 72.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032931 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00001 0.00000 0.00001 0.00001 2.05141 R2 2.04449 0.00000 0.00000 0.00004 0.00004 2.04454 R3 2.60747 -0.00001 0.00000 -0.00009 -0.00009 2.60738 R4 4.30090 -0.00005 0.00000 -0.00103 -0.00103 4.29987 R5 2.66650 0.00002 0.00000 0.00011 0.00011 2.66661 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.60744 0.00002 0.00000 -0.00006 -0.00006 2.60738 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 5.20572 -0.00002 0.00000 0.00142 0.00142 5.20714 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R12 3.99539 -0.00002 0.00000 0.00088 0.00088 3.99626 R13 4.47665 0.00000 0.00000 0.00062 0.00062 4.47727 R14 4.30052 0.00001 0.00000 -0.00065 -0.00065 4.29987 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04741 -0.00003 0.00000 -0.00021 -0.00021 2.04720 R17 2.61120 0.00000 0.00000 -0.00006 -0.00006 2.61114 R18 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R19 2.04623 -0.00001 0.00000 -0.00004 -0.00004 2.04619 A1 1.97881 -0.00001 0.00000 -0.00019 -0.00019 1.97862 A2 2.12494 0.00000 0.00000 0.00027 0.00027 2.12521 A3 2.11118 0.00000 0.00000 -0.00005 -0.00005 2.11113 A4 1.41995 -0.00003 0.00000 -0.00001 -0.00001 1.41994 A5 2.10676 0.00000 0.00000 0.00008 0.00008 2.10684 A6 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A7 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A8 2.10677 -0.00001 0.00000 0.00007 0.00007 2.10684 A9 2.06547 0.00001 0.00000 -0.00002 -0.00002 2.06545 A10 1.76745 -0.00002 0.00000 -0.00030 -0.00030 1.76716 A11 2.09689 0.00000 0.00000 -0.00004 -0.00004 2.09686 A12 1.04077 0.00001 0.00000 -0.00011 -0.00011 1.04066 A13 1.75301 0.00001 0.00000 0.00049 0.00049 1.75351 A14 2.11116 0.00000 0.00000 -0.00003 -0.00003 2.11113 A15 2.12506 0.00001 0.00000 0.00014 0.00014 2.12521 A16 1.74408 -0.00002 0.00000 -0.00007 -0.00007 1.74401 A17 2.21666 -0.00002 0.00000 -0.00017 -0.00017 2.21650 A18 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A19 1.78127 0.00001 0.00000 0.00007 0.00007 1.78134 A20 1.53380 0.00001 0.00000 0.00040 0.00040 1.53420 A21 1.52573 0.00001 0.00000 -0.00035 -0.00035 1.52537 A22 1.57194 0.00001 0.00000 0.00014 0.00014 1.57209 A23 1.91796 -0.00001 0.00000 -0.00006 -0.00006 1.91790 A24 1.99320 0.00000 0.00000 0.00004 0.00004 1.99325 A25 2.11029 -0.00001 0.00000 -0.00016 -0.00016 2.11013 A26 2.10561 0.00000 0.00000 0.00013 0.00013 2.10574 A27 1.38515 0.00000 0.00000 0.00036 0.00036 1.38550 A28 1.33706 -0.00001 0.00000 -0.00034 -0.00034 1.33672 A29 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A30 2.11016 -0.00001 0.00000 -0.00003 -0.00003 2.11013 A31 1.99310 0.00001 0.00000 0.00015 0.00015 1.99325 A32 1.38538 -0.00001 0.00000 0.00012 0.00012 1.38550 D1 -1.38499 0.00001 0.00000 0.00006 0.00006 -1.38493 D2 2.14213 0.00002 0.00000 0.00001 0.00001 2.14214 D3 -0.58467 0.00000 0.00000 0.00042 0.00042 -0.58425 D4 2.73953 -0.00001 0.00000 0.00000 0.00000 2.73953 D5 2.97121 0.00001 0.00000 0.00039 0.00039 2.97159 D6 0.01222 0.00000 0.00000 -0.00003 -0.00003 0.01219 D7 -0.87107 0.00001 0.00000 -0.00006 -0.00006 -0.87113 D8 0.00030 -0.00002 0.00000 -0.00030 -0.00030 0.00000 D9 -2.96222 -0.00001 0.00000 -0.00039 -0.00039 -2.96261 D10 -1.06844 -0.00001 0.00000 0.00001 0.00001 -1.06843 D11 2.96250 0.00000 0.00000 0.00012 0.00012 2.96261 D12 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00000 D13 1.89376 0.00000 0.00000 0.00042 0.00042 1.89419 D14 -2.97204 0.00002 0.00000 0.00044 0.00044 -2.97159 D15 0.58421 0.00001 0.00000 0.00004 0.00004 0.58425 D16 -1.04116 0.00001 0.00000 0.00047 0.00047 -1.04069 D17 -0.99174 0.00001 0.00000 0.00087 0.00087 -0.99087 D18 -0.01273 0.00001 0.00000 0.00054 0.00054 -0.01219 D19 -2.73967 0.00000 0.00000 0.00014 0.00014 -2.73953 D20 1.91814 0.00000 0.00000 0.00057 0.00057 1.91871 D21 1.96757 0.00000 0.00000 0.00097 0.00097 1.96854 D22 -1.48598 0.00000 0.00000 -0.00007 -0.00007 -1.48605 D23 2.07026 -0.00001 0.00000 -0.00047 -0.00047 2.06979 D24 0.44489 -0.00001 0.00000 -0.00004 -0.00004 0.44485 D25 0.49431 -0.00001 0.00000 0.00036 0.00036 0.49468 D26 1.06253 0.00000 0.00000 -0.00029 -0.00029 1.06224 D27 -1.01667 0.00000 0.00000 -0.00055 -0.00055 -1.01722 D28 -3.09252 0.00000 0.00000 -0.00024 -0.00024 -3.09275 D29 -1.23482 0.00000 0.00000 -0.00068 -0.00068 -1.23549 D30 0.90931 0.00001 0.00000 -0.00049 -0.00049 0.90882 D31 0.94425 -0.00001 0.00000 -0.00071 -0.00071 0.94354 D32 3.08838 0.00000 0.00000 -0.00053 -0.00053 3.08785 D33 2.92254 -0.00001 0.00000 -0.00076 -0.00076 2.92179 D34 -1.21651 0.00000 0.00000 -0.00057 -0.00057 -1.21708 D35 -0.87161 0.00001 0.00000 0.00048 0.00048 -0.87113 D36 -1.96802 -0.00002 0.00000 0.00010 0.00010 -1.96792 D37 1.57522 -0.00001 0.00000 0.00004 0.00004 1.57527 D38 0.49930 0.00001 0.00000 0.00002 0.00002 0.49932 D39 2.06327 0.00002 0.00000 -0.00002 -0.00002 2.06325 D40 -1.47879 0.00001 0.00000 -0.00003 -0.00003 -1.47883 D41 -1.78900 0.00001 0.00000 0.00053 0.00053 -1.78847 D42 1.78015 0.00001 0.00000 0.00028 0.00028 1.78043 D43 2.71352 0.00001 0.00000 0.00077 0.00077 2.71429 D44 -0.00051 0.00002 0.00000 0.00051 0.00051 0.00000 D45 -0.00073 0.00002 0.00000 0.00073 0.00073 0.00000 D46 -2.71477 0.00003 0.00000 0.00048 0.00048 -2.71429 D47 -1.57530 -0.00001 0.00000 0.00003 0.00003 -1.57527 D48 1.96809 -0.00001 0.00000 -0.00017 -0.00017 1.96792 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001073 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-7.098151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,16) 2.2759 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(5,13) 2.7547 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,11) 2.1143 -DE/DX = 0.0 ! ! R13 R(6,12) 2.3689 -DE/DX = 0.0 ! ! R14 R(10,12) 2.2757 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3773 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7499 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9617 -DE/DX = 0.0 ! ! A4 A(1,2,16) 81.3571 -DE/DX = 0.0 ! ! A5 A(1,4,5) 120.7087 -DE/DX = 0.0 ! ! A6 A(1,4,7) 120.1395 -DE/DX = 0.0 ! ! A7 A(5,4,7) 118.3439 -DE/DX = 0.0 ! ! A8 A(4,5,6) 120.7091 -DE/DX = 0.0 ! ! A9 A(4,5,8) 118.3427 -DE/DX = 0.0 ! ! A10 A(4,5,13) 101.2675 -DE/DX = 0.0 ! ! A11 A(6,5,8) 120.1432 -DE/DX = 0.0 ! ! A12 A(6,5,13) 59.6316 -DE/DX = 0.0 ! ! A13 A(8,5,13) 100.4403 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.9606 -DE/DX = 0.0 ! ! A15 A(5,6,10) 121.7571 -DE/DX = 0.0 ! ! A16 A(5,6,11) 99.9282 -DE/DX = 0.0 ! ! A17 A(5,6,12) 127.0054 -DE/DX = 0.0 ! ! A18 A(9,6,10) 113.3648 -DE/DX = 0.0 ! ! A19 A(9,6,11) 102.0592 -DE/DX = 0.0 ! ! A20 A(9,6,12) 87.8803 -DE/DX = 0.0 ! ! A21 A(10,6,11) 87.4176 -DE/DX = 0.0 ! ! A22 A(6,11,13) 90.0657 -DE/DX = 0.0 ! ! A23 A(6,11,14) 109.8911 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2022 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9107 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6427 -DE/DX = 0.0 ! ! A27 A(10,12,11) 79.3631 -DE/DX = 0.0 ! ! A28 A(5,13,11) 76.6079 -DE/DX = 0.0 ! ! A29 A(11,14,15) 120.6519 -DE/DX = 0.0 ! ! A30 A(11,14,16) 120.9035 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.1961 -DE/DX = 0.0 ! ! A32 A(2,16,14) 79.3764 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -79.3542 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 122.735 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -33.4992 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) 156.9634 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 170.2377 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 0.7002 -DE/DX = 0.0 ! ! D7 D(1,2,16,14) -49.9084 -DE/DX = 0.0 ! ! D8 D(1,4,5,6) 0.0171 -DE/DX = 0.0 ! ! D9 D(1,4,5,8) -169.7229 -DE/DX = 0.0 ! ! D10 D(1,4,5,13) -61.2168 -DE/DX = 0.0 ! ! D11 D(7,4,5,6) 169.7385 -DE/DX = 0.0 ! ! D12 D(7,4,5,8) -0.0015 -DE/DX = 0.0 ! ! D13 D(7,4,5,13) 108.5046 -DE/DX = 0.0 ! ! D14 D(4,5,6,9) -170.2851 -DE/DX = 0.0 ! ! D15 D(4,5,6,10) 33.4728 -DE/DX = 0.0 ! ! D16 D(4,5,6,11) -59.6542 -DE/DX = 0.0 ! ! D17 D(4,5,6,12) -56.8223 -DE/DX = 0.0 ! ! D18 D(8,5,6,9) -0.7293 -DE/DX = 0.0 ! ! D19 D(8,5,6,10) -156.9713 -DE/DX = 0.0 ! ! D20 D(8,5,6,11) 109.9016 -DE/DX = 0.0 ! ! D21 D(8,5,6,12) 112.7335 -DE/DX = 0.0 ! ! D22 D(13,5,6,9) -85.1407 -DE/DX = 0.0 ! ! D23 D(13,5,6,10) 118.6173 -DE/DX = 0.0 ! ! D24 D(13,5,6,11) 25.4902 -DE/DX = 0.0 ! ! D25 D(13,5,6,12) 28.3222 -DE/DX = 0.0 ! ! D26 D(4,5,13,11) 60.8784 -DE/DX = 0.0 ! ! D27 D(6,5,13,11) -58.2511 -DE/DX = 0.0 ! ! D28 D(8,5,13,11) -177.1881 -DE/DX = 0.0 ! ! D29 D(5,6,11,13) -70.7497 -DE/DX = 0.0 ! ! D30 D(5,6,11,14) 52.0998 -DE/DX = 0.0 ! ! D31 D(9,6,11,13) 54.1016 -DE/DX = 0.0 ! ! D32 D(9,6,11,14) 176.9511 -DE/DX = 0.0 ! ! D33 D(10,6,11,13) 167.4494 -DE/DX = 0.0 ! ! D34 D(10,6,11,14) -69.7012 -DE/DX = 0.0 ! ! D35 D(11,10,12,6) -49.9395 -DE/DX = 0.0 ! ! D36 D(13,11,12,10) -112.7593 -DE/DX = 0.0 ! ! D37 D(14,11,12,10) 90.2537 -DE/DX = 0.0 ! ! D38 D(6,11,13,5) 28.6079 -DE/DX = 0.0 ! ! D39 D(12,11,13,5) 118.2166 -DE/DX = 0.0 ! ! D40 D(14,11,13,5) -84.7287 -DE/DX = 0.0 ! ! D41 D(6,11,14,15) -102.5022 -DE/DX = 0.0 ! ! D42 D(6,11,14,16) 101.9952 -DE/DX = 0.0 ! ! D43 D(12,11,14,15) 155.4732 -DE/DX = 0.0 ! ! D44 D(12,11,14,16) -0.0294 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) -0.0421 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) -155.5446 -DE/DX = 0.0 ! ! D47 D(11,14,16,2) -90.2583 -DE/DX = 0.0 ! ! 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 11:21:47 2018.