Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7600. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_bu tadiene_attempt3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -3.48194 1.17537 0.01264 H -3.33997 0.11678 0.0769 H -4.47197 1.57881 -0.03182 C -2.41213 2.0069 -0.01264 H -2.5541 3.0655 -0.0769 C -1.23988 -0.26148 -0.04827 H -0.40528 -0.92808 -0.11132 H -2.23511 -0.65382 -0.02601 C -1.04077 1.07802 0.00348 H -0.04555 1.47036 -0.01877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,9) 1.6564 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.3552 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,9) 108.0163 estimate D2E/DX2 ! ! A6 A(5,4,9) 131.7001 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A8 A(7,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(8,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(4,9,6) 115.6118 estimate D2E/DX2 ! ! A11 A(4,9,10) 124.3485 estimate D2E/DX2 ! ! A12 A(6,9,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,9) 2.4285 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,9) -177.5715 estimate D2E/DX2 ! ! D5 D(1,4,9,6) 4.0002 estimate D2E/DX2 ! ! D6 D(1,4,9,10) 179.4801 estimate D2E/DX2 ! ! D7 D(5,4,9,6) -173.1892 estimate D2E/DX2 ! ! D8 D(5,4,9,10) 2.2907 estimate D2E/DX2 ! ! D9 D(7,6,9,4) 175.6961 estimate D2E/DX2 ! ! D10 D(7,6,9,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,6,9,4) -4.3039 estimate D2E/DX2 ! ! D12 D(8,6,9,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.481938 1.175373 0.012637 2 1 0 -3.339973 0.116781 0.076900 3 1 0 -4.471967 1.578814 -0.031825 4 6 0 -2.412131 2.006903 -0.012637 5 1 0 -2.554096 3.065495 -0.076900 6 6 0 -1.239885 -0.261477 -0.048272 7 1 0 -0.405283 -0.928084 -0.111318 8 1 0 -2.235111 -0.653816 -0.026015 9 6 0 -1.040774 1.078016 0.003485 10 1 0 -0.045548 1.470355 -0.018773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.663654 2.137550 3.719314 2.553622 3.577250 7 H 3.729035 3.120830 4.777947 3.556871 4.535114 8 H 2.214047 1.350975 3.160411 2.666635 3.733312 9 C 2.443121 2.493126 3.467727 1.656416 2.499335 10 H 3.449170 3.562941 4.427767 2.426652 2.973325 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 1.355200 2.107479 2.103938 0.000000 10 H 2.103938 2.427032 3.050630 1.070000 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.290351 -0.614717 -0.010254 2 1 0 0.576593 -1.408679 -0.081484 3 1 0 2.334701 -0.840246 0.047795 4 6 0 0.876182 0.675533 0.006693 5 1 0 1.589939 1.469495 0.077923 6 6 0 -1.371983 -0.535511 0.017245 7 1 0 -2.437880 -0.614687 0.067190 8 1 0 -0.771576 -1.421092 0.004647 9 6 0 -0.779810 0.682543 -0.030110 10 1 0 -1.380217 1.568123 -0.017512 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5283330 6.6498050 4.8241616 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.438409906333 -1.161646064475 -0.019377597502 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 1.089603614624 -2.662017699618 -0.153983269535 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 4.411945129744 -1.587835651128 0.090318610292 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 1.655743532387 1.276572086643 0.012648118549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.004549834760 2.776943737386 0.147253790677 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 C6 Shell 6 SP 6 bf 12 - 15 -2.592671724305 -1.011969860927 0.032588388156 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 16 - 16 -4.606925454627 -1.161589835705 0.126970237206 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 17 - 17 -1.458066730252 -2.685474234107 0.008780649584 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 C9 Shell 9 SP 6 bf 18 - 21 -1.473627383812 1.289818906077 -0.056900173144 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 H10 Shell 10 S 6 bf 22 - 22 -2.608232377865 2.963323279258 -0.033092434572 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0321481864 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.905853030752E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03576 -0.92328 -0.78458 -0.67723 -0.63435 Alpha occ. eigenvalues -- -0.54355 -0.51391 -0.44877 -0.43785 -0.41887 Alpha occ. eigenvalues -- -0.35682 Alpha virt. eigenvalues -- 0.01840 0.05929 0.11783 0.18690 0.21076 Alpha virt. eigenvalues -- 0.21223 0.21961 0.22374 0.23588 0.23634 Alpha virt. eigenvalues -- 0.26137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03576 -0.92328 -0.78458 -0.67723 -0.63435 1 1 C 1S 0.43163 -0.44852 -0.27350 -0.27426 0.14253 2 1PX -0.09649 -0.03613 -0.01718 -0.03801 0.43615 3 1PY 0.09890 -0.13350 0.24893 0.28313 0.03684 4 1PZ 0.00037 -0.00425 0.00640 0.00847 0.02354 5 2 H 1S 0.23398 -0.12000 -0.27270 -0.20930 -0.16896 6 3 H 1S 0.14871 -0.21412 -0.16881 -0.19947 0.33667 7 4 C 1S 0.42168 -0.36498 0.37929 0.31631 -0.06413 8 1PX -0.03775 -0.17625 -0.08834 0.19765 0.34276 9 1PY -0.15047 0.12764 0.19931 0.18854 0.07786 10 1PZ -0.00134 -0.00208 0.00526 0.01721 0.01748 11 5 H 1S 0.13805 -0.18158 0.24077 0.32712 0.14552 12 6 C 1S 0.42331 0.46406 -0.25903 0.29521 0.09257 13 1PX 0.10755 -0.01592 0.03443 -0.13828 -0.39479 14 1PY 0.08763 0.12725 0.25083 -0.25647 0.15091 15 1PZ -0.00453 -0.00277 -0.00274 0.01319 0.01244 16 7 H 1S 0.14557 0.22102 -0.15313 0.24638 0.28633 17 8 H 1S 0.22524 0.13829 -0.27184 0.18830 -0.20050 18 9 C 1S 0.42988 0.34724 0.39817 -0.30331 -0.01792 19 1PX 0.02322 -0.20672 0.08877 0.10569 -0.36183 20 1PY -0.14288 -0.11303 0.21009 -0.17114 0.13844 21 1PZ 0.00792 0.00658 0.00345 0.00592 0.00545 22 10 H 1S 0.14359 0.17321 0.26745 -0.27688 0.19113 6 7 8 9 10 O O O O O Eigenvalues -- -0.54355 -0.51391 -0.44877 -0.43785 -0.41887 1 1 C 1S -0.02339 -0.06961 0.05392 0.00952 0.00350 2 1PX -0.00115 0.36692 -0.40171 0.24344 -0.06441 3 1PY -0.40930 -0.20790 -0.34470 -0.17878 -0.00222 4 1PZ -0.01289 0.02669 -0.05270 0.04790 0.46107 5 2 H 1S 0.25627 -0.05371 0.35464 -0.07782 0.01468 6 3 H 1S 0.05570 0.25951 -0.21701 0.24102 -0.03097 7 4 C 1S 0.03227 -0.04586 0.04522 0.09259 -0.01561 8 1PX -0.04959 0.12151 0.10904 -0.50670 0.02700 9 1PY 0.44479 0.35700 0.22709 0.12268 -0.03309 10 1PZ 0.01116 0.03202 -0.00134 0.02870 0.52984 11 5 H 1S 0.24389 0.23997 0.23665 -0.12319 0.01067 12 6 C 1S -0.03049 0.05165 -0.05878 0.01764 -0.00704 13 1PX -0.03855 0.47019 -0.23162 -0.30001 0.04026 14 1PY -0.40109 0.17640 0.40735 0.05718 0.00936 15 1PZ 0.01025 -0.02379 -0.00168 0.06880 0.46115 16 7 H 1S 0.04009 -0.32597 0.11565 0.25564 -0.02241 17 8 H 1S 0.25794 0.07595 -0.30042 -0.18811 0.01198 18 9 C 1S 0.02944 0.05396 -0.07777 0.07406 -0.01969 19 1PX 0.08128 -0.01377 -0.12514 0.51068 -0.04986 20 1PY 0.44296 -0.36590 -0.21849 -0.10365 0.01972 21 1PZ -0.00422 0.00748 0.00374 0.05910 0.52918 22 10 H 1S 0.25845 -0.19731 -0.15370 -0.25750 0.02843 11 12 13 14 15 O V V V V Eigenvalues -- -0.35682 0.01840 0.05929 0.11783 0.18690 1 1 C 1S -0.00136 -0.00040 -0.00032 -0.00595 -0.03403 2 1PX 0.03726 -0.03310 0.02653 0.04097 0.11588 3 1PY 0.02088 -0.01987 0.01236 -0.04778 0.39242 4 1PZ -0.54718 0.53398 -0.44024 0.01753 0.01717 5 2 H 1S -0.00286 -0.00118 0.00223 0.04071 0.34980 6 3 H 1S 0.00205 0.00077 -0.00690 -0.13521 -0.00617 7 4 C 1S -0.00142 -0.00096 -0.02157 -0.33568 -0.03088 8 1PX 0.02573 0.02913 0.00317 0.56891 0.05940 9 1PY 0.01273 0.01547 -0.02799 -0.17223 0.31007 10 1PZ -0.44380 -0.46086 0.55291 -0.00644 0.01741 11 5 H 1S -0.00390 0.00455 0.01311 0.12128 -0.27567 12 6 C 1S 0.00613 -0.00022 -0.00340 -0.02853 -0.02372 13 1PX 0.04021 0.02125 0.01684 0.03014 -0.01828 14 1PY 0.00870 0.01330 -0.00029 -0.00933 0.45210 15 1PZ 0.55480 0.52782 0.43982 -0.02691 -0.00500 16 7 H 1S -0.01191 0.00441 0.01022 0.14869 0.03853 17 8 H 1S 0.00799 -0.00154 -0.00574 -0.05382 0.34833 18 9 C 1S -0.00580 0.00859 0.02648 0.34236 -0.04034 19 1PX -0.00304 -0.00222 0.02117 0.58362 0.05393 20 1PY 0.00562 -0.00581 -0.00670 0.06428 0.35735 21 1PZ 0.43716 -0.46957 -0.55048 0.03221 -0.00969 22 10 H 1S 0.00548 -0.00359 -0.00662 -0.06689 -0.26707 16 17 18 19 20 V V V V V Eigenvalues -- 0.21076 0.21223 0.21961 0.22374 0.23588 1 1 C 1S 0.15785 0.26209 -0.03385 -0.35024 0.19632 2 1PX -0.22132 -0.34173 -0.13422 -0.07723 0.29294 3 1PY 0.40248 0.18467 -0.20705 0.13122 -0.02080 4 1PZ 0.00156 -0.01523 -0.01632 -0.00182 0.01705 5 2 H 1S 0.03126 -0.23459 -0.26338 0.20802 0.01043 6 3 H 1S 0.17159 0.16771 0.11172 0.35116 -0.38989 7 4 C 1S -0.39923 -0.24977 -0.09275 -0.12375 -0.01845 8 1PX -0.15746 -0.08200 -0.16755 -0.14157 -0.18321 9 1PY 0.23069 0.28425 -0.36420 -0.24799 -0.03740 10 1PZ -0.00730 0.00644 -0.01944 -0.01662 -0.01205 11 5 H 1S 0.24081 0.04012 0.41679 0.32466 0.13342 12 6 C 1S -0.17800 0.25235 0.16276 -0.31681 -0.29242 13 1PX -0.24409 0.41289 -0.03371 0.09150 0.38571 14 1PY -0.29571 0.09162 0.23911 0.18537 -0.09111 15 1PZ 0.01430 -0.02071 -0.00515 -0.00737 -0.01489 16 7 H 1S -0.11953 0.22039 -0.14005 0.32706 0.53403 17 8 H 1S 0.01476 -0.29875 0.17093 0.24726 -0.03890 18 9 C 1S 0.36557 -0.27490 0.01935 -0.17615 0.11237 19 1PX -0.16292 0.17578 -0.09032 0.08805 -0.25927 20 1PY -0.16775 0.18713 0.45689 -0.20132 0.06447 21 1PZ 0.01548 -0.00995 -0.00285 0.00094 0.00705 22 10 H 1S -0.23720 0.15197 -0.40187 0.30733 -0.23662 21 22 V V Eigenvalues -- 0.23634 0.26137 1 1 C 1S -0.26799 -0.32375 2 1PX -0.33607 0.17666 3 1PY -0.14088 0.18346 4 1PZ -0.02501 0.02006 5 2 H 1S -0.08902 0.53181 6 3 H 1S 0.44987 0.08763 7 4 C 1S 0.25848 -0.00016 8 1PX 0.26033 -0.08298 9 1PY 0.03395 -0.17038 10 1PZ 0.01589 -0.01019 11 5 H 1S -0.33266 0.12395 12 6 C 1S -0.16219 0.31586 13 1PX 0.18140 0.13910 14 1PY -0.14814 -0.20254 15 1PZ -0.00576 -0.00243 16 7 H 1S 0.26408 -0.09223 17 8 H 1S -0.06952 -0.52155 18 9 C 1S 0.23488 -0.00411 19 1PX -0.18024 -0.06311 20 1PY 0.08494 0.17173 21 1PZ 0.00701 -0.00036 22 10 H 1S -0.29516 -0.11783 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13242 2 1PX 0.01342 1.12678 3 1PY -0.06839 0.03273 1.06611 4 1PZ -0.00047 0.00502 0.00468 1.03725 5 2 H 1S 0.55780 -0.52351 -0.59271 -0.05144 0.83295 6 3 H 1S 0.56039 0.78757 -0.17545 0.03983 -0.00891 7 4 C 1S 0.30358 -0.17109 0.47246 -0.00141 0.00600 8 1PX 0.15076 0.06044 0.22981 -0.03570 -0.00737 9 1PY -0.47859 0.21001 -0.56440 -0.04082 0.01557 10 1PZ -0.00629 -0.04863 -0.03874 0.97978 -0.00115 11 5 H 1S -0.00915 0.00404 -0.02712 0.00101 0.07734 12 6 C 1S -0.05654 0.04714 0.04284 0.00064 0.00727 13 1PX -0.04257 0.02831 0.03978 -0.00538 0.03976 14 1PY 0.04726 -0.05321 -0.07183 -0.01364 -0.01425 15 1PZ 0.00205 0.01033 0.00604 -0.17588 -0.00341 16 7 H 1S 0.01836 -0.01352 -0.01465 0.00015 -0.00409 17 8 H 1S 0.00009 -0.02935 -0.00393 0.00262 0.14995 18 9 C 1S -0.01293 0.02587 -0.00207 0.00209 -0.02426 19 1PX -0.01019 0.02884 -0.01987 0.00429 -0.03646 20 1PY 0.00127 0.01572 -0.00283 0.00134 -0.00140 21 1PZ 0.00055 -0.00213 -0.00218 0.01569 -0.00054 22 10 H 1S 0.02273 -0.01217 0.04121 0.00093 0.01661 6 7 8 9 10 6 3 H 1S 0.85238 7 4 C 1S -0.00996 1.14612 8 1PX 0.01042 0.01164 0.96820 9 1PY 0.00803 0.08062 0.02577 1.02687 10 1PZ 0.00127 0.00072 0.00177 0.00404 0.96061 11 5 H 1S -0.00605 0.61188 0.45107 0.61883 0.04715 12 6 C 1S 0.01708 -0.01189 0.01520 0.00157 -0.00149 13 1PX 0.00985 -0.03187 0.04196 -0.01535 0.00120 14 1PY -0.01209 -0.00527 0.02078 0.00068 0.00505 15 1PZ 0.00028 0.00233 -0.00789 -0.00167 -0.00023 16 7 H 1S 0.00450 0.05543 -0.08703 0.00841 -0.00322 17 8 H 1S -0.00342 -0.02508 0.03831 -0.00057 0.00167 18 9 C 1S 0.05558 0.22580 -0.44057 0.04956 -0.01661 19 1PX 0.08513 0.44242 -0.70991 0.09331 -0.02684 20 1PY -0.00043 0.01791 -0.03336 0.06188 -0.00099 21 1PZ -0.00102 0.00010 -0.00322 -0.00235 0.17688 22 10 H 1S -0.01539 -0.02984 0.05808 -0.01273 0.00289 11 12 13 14 15 11 5 H 1S 0.85311 12 6 C 1S 0.02126 1.12961 13 1PX 0.01838 -0.02881 1.11487 14 1PY 0.04275 -0.06437 -0.04091 1.07339 15 1PZ -0.00796 0.00496 0.00353 0.00229 1.05247 16 7 H 1S -0.01480 0.56566 -0.79983 -0.05934 0.02916 17 8 H 1S 0.01252 0.55465 0.43673 -0.66483 -0.00462 18 9 C 1S -0.03451 0.31328 0.24488 0.45368 -0.03255 19 1PX -0.06498 -0.19575 0.00224 -0.28203 0.01788 20 1PY -0.00596 -0.45311 -0.28744 -0.49265 0.03709 21 1PZ 0.00354 0.01611 0.04373 0.03674 0.98098 22 10 H 1S 0.00263 -0.01181 -0.00759 -0.02785 0.00579 16 17 18 19 20 16 7 H 1S 0.84682 17 8 H 1S -0.00730 0.83511 18 9 C 1S -0.01494 0.00785 1.14391 19 1PX -0.01697 0.01159 -0.00365 0.95798 20 1PY 0.00856 0.01396 0.06921 -0.03006 1.02957 21 1PZ 0.00193 -0.00229 -0.00684 -0.00133 -0.00013 22 10 H 1S -0.00977 0.07962 0.59634 -0.39425 0.67498 21 22 21 1PZ 0.94980 22 10 H 1S 0.00337 0.86368 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13242 2 1PX 0.00000 1.12678 3 1PY 0.00000 0.00000 1.06611 4 1PZ 0.00000 0.00000 0.00000 1.03725 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83295 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85238 7 4 C 1S 0.00000 1.14612 8 1PX 0.00000 0.00000 0.96820 9 1PY 0.00000 0.00000 0.00000 1.02687 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.96061 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85311 12 6 C 1S 0.00000 1.12961 13 1PX 0.00000 0.00000 1.11487 14 1PY 0.00000 0.00000 0.00000 1.07339 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05247 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84682 17 8 H 1S 0.00000 0.83511 18 9 C 1S 0.00000 0.00000 1.14391 19 1PX 0.00000 0.00000 0.00000 0.95798 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02957 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 1PZ 0.94980 22 10 H 1S 0.00000 0.86368 Gross orbital populations: 1 1 1 C 1S 1.13242 2 1PX 1.12678 3 1PY 1.06611 4 1PZ 1.03725 5 2 H 1S 0.83295 6 3 H 1S 0.85238 7 4 C 1S 1.14612 8 1PX 0.96820 9 1PY 1.02687 10 1PZ 0.96061 11 5 H 1S 0.85311 12 6 C 1S 1.12961 13 1PX 1.11487 14 1PY 1.07339 15 1PZ 1.05247 16 7 H 1S 0.84682 17 8 H 1S 0.83511 18 9 C 1S 1.14391 19 1PX 0.95798 20 1PY 1.02957 21 1PZ 0.94980 22 10 H 1S 0.86368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.362549 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832950 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852376 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101795 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.370342 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 C 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 7 8 9 10 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.846819 0.000000 0.000000 0.000000 8 H 0.000000 0.835108 0.000000 0.000000 9 C 0.000000 0.000000 4.081267 0.000000 10 H 0.000000 0.000000 0.000000 0.863682 Mulliken charges: 1 1 C -0.362549 2 H 0.167050 3 H 0.147624 4 C -0.101795 5 H 0.146888 6 C -0.370342 7 H 0.153181 8 H 0.164892 9 C -0.081267 10 H 0.136318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047875 4 C 0.045093 6 C -0.052269 9 C 0.055051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0292 Y= 0.1206 Z= 0.0670 Tot= 0.1410 N-N= 7.103214818636D+01 E-N=-1.152818266397D+02 KE=-1.305136259671D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035760 -1.020847 2 O -0.923278 -0.903030 3 O -0.784585 -0.782795 4 O -0.677232 -0.675758 5 O -0.634348 -0.603562 6 O -0.543547 -0.492488 7 O -0.513913 -0.470779 8 O -0.448771 -0.431980 9 O -0.437846 -0.416622 10 O -0.418865 -0.390590 11 O -0.356821 -0.337229 12 V 0.018399 -0.245195 13 V 0.059293 -0.216547 14 V 0.117829 -0.201647 15 V 0.186903 -0.184247 16 V 0.210763 -0.159367 17 V 0.212230 -0.171042 18 V 0.219611 -0.177984 19 V 0.223743 -0.213232 20 V 0.235884 -0.190001 21 V 0.236339 -0.190968 22 V 0.261365 -0.192701 Total kinetic energy from orbitals=-1.305136259671D+01 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 0.010367800 0.046556692 -0.000130395 2 1 -0.019808198 -0.006871474 0.001186427 3 1 -0.007088338 -0.004659653 0.000741212 4 6 0.035521384 -0.078465387 0.001434000 5 1 0.019895439 0.000573840 0.000778775 6 6 0.026482636 0.037645233 0.001911009 7 1 -0.000594104 -0.007153730 0.001067366 8 1 0.001712505 -0.019478690 -0.001392883 9 6 -0.062319138 0.017724674 -0.007198455 10 1 -0.004169986 0.014128494 0.001602944 ------------------------------------------------------------------- Cartesian Forces: Max 0.078465387 RMS 0.024244773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096086800 RMS 0.029070883 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01283 0.01409 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15966 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20270 0.22001 Eigenvalues --- 0.22006 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-9.18536410D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.20719969 RMS(Int)= 0.01239825 Iteration 2 RMS(Cart)= 0.01845673 RMS(Int)= 0.00023921 Iteration 3 RMS(Cart)= 0.00020441 RMS(Int)= 0.00022497 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00424 0.00000 0.00498 0.00498 2.02699 R2 2.02201 0.00477 0.00000 0.00560 0.00560 2.02761 R3 2.56096 -0.00841 0.00000 -0.00726 -0.00726 2.55370 R4 2.02201 -0.00212 0.00000 -0.00249 -0.00249 2.01952 R5 3.13017 -0.05627 0.00000 -0.10408 -0.10408 3.02609 R6 2.02201 0.00393 0.00000 0.00461 0.00461 2.02662 R7 2.02201 0.00552 0.00000 0.00648 0.00648 2.02849 R8 2.56096 -0.01500 0.00000 -0.01295 -0.01295 2.54801 R9 2.02201 0.00127 0.00000 0.00149 0.00149 2.02350 A1 2.09241 -0.01857 0.00000 -0.04018 -0.04018 2.05223 A2 2.09836 0.02294 0.00000 0.04962 0.04962 2.14797 A3 2.09241 -0.00437 0.00000 -0.00945 -0.00946 2.08296 A4 2.09836 -0.02795 0.00000 -0.04028 -0.04031 2.05805 A5 1.88524 0.09609 0.00000 0.16795 0.16792 2.05316 A6 2.29860 -0.06798 0.00000 -0.12701 -0.12707 2.17153 A7 2.09241 -0.01668 0.00000 -0.03609 -0.03609 2.05633 A8 2.09836 -0.00466 0.00000 -0.01007 -0.01008 2.08828 A9 2.09241 0.02134 0.00000 0.04616 0.04616 2.13857 A10 2.01781 0.07115 0.00000 0.12437 0.12436 2.14216 A11 2.17029 -0.05019 0.00000 -0.09373 -0.09376 2.07653 A12 2.09241 -0.02074 0.00000 -0.02988 -0.02988 2.06253 D1 3.14159 0.00186 0.00000 0.01035 0.01077 -3.13082 D2 0.04238 0.00026 0.00000 -0.00065 -0.00107 0.04131 D3 0.00000 0.00025 0.00000 0.00300 0.00342 0.00342 D4 -3.09921 -0.00134 0.00000 -0.00800 -0.00842 -3.10763 D5 0.06982 0.00187 0.00000 0.01044 0.01025 0.08006 D6 3.13252 0.00468 0.00000 0.02128 0.02069 -3.12998 D7 -3.02272 -0.00215 0.00000 -0.00669 -0.00609 -3.02882 D8 0.03998 0.00065 0.00000 0.00415 0.00435 0.04433 D9 3.06648 0.00168 0.00000 0.00885 0.00905 3.07552 D10 0.00000 0.00069 0.00000 0.00206 0.00186 0.00186 D11 -0.07512 0.00089 0.00000 0.00523 0.00543 -0.06969 D12 3.14159 -0.00009 0.00000 -0.00156 -0.00176 3.13983 Item Value Threshold Converged? Maximum Force 0.096087 0.000450 NO RMS Force 0.029071 0.000300 NO Maximum Displacement 0.654915 0.001800 NO RMS Displacement 0.216890 0.001200 NO Predicted change in Energy=-4.058404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.609518 1.257758 0.019264 2 1 0 -3.686539 0.190292 0.090880 3 1 0 -4.522390 1.820340 -0.018379 4 6 0 -2.427076 1.910997 -0.016476 5 1 0 -2.446414 2.977703 -0.078532 6 6 0 -1.105732 -0.318401 -0.054363 7 1 0 -0.180301 -0.857862 -0.106219 8 1 0 -2.016502 -0.886325 -0.039876 9 6 0 -1.090568 1.028996 -0.006054 10 1 0 -0.141665 1.524862 -0.022962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072634 0.000000 3 H 1.072963 1.835114 0.000000 4 C 1.351359 2.135088 2.097275 0.000000 5 H 2.078602 3.055531 2.377558 1.068684 0.000000 6 C 2.959501 2.634469 4.031012 2.591833 3.558414 7 H 4.031269 3.664857 5.102374 3.566880 4.455064 8 H 2.671758 1.991287 3.688627 2.827389 3.888062 9 C 2.529443 2.729814 3.521900 1.601339 2.375085 10 H 3.478382 3.789482 4.390681 2.317810 2.725015 6 7 8 9 10 6 C 0.000000 7 H 1.072441 0.000000 8 H 1.073429 1.837620 0.000000 9 C 1.348348 2.097344 2.127663 0.000000 10 H 2.080392 2.384491 3.054361 1.070788 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.459700 -0.561396 -0.007616 2 1 0 0.944856 -1.499610 -0.079970 3 1 0 2.530945 -0.585516 0.048081 4 6 0 0.822427 0.630168 0.007540 5 1 0 1.417857 1.515255 0.072118 6 6 0 -1.499435 -0.521559 0.016394 7 1 0 -2.570131 -0.470457 0.049994 8 1 0 -1.044029 -1.493595 0.017626 9 6 0 -0.778430 0.616902 -0.029441 10 1 0 -1.305065 1.549233 -0.029107 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2822957 5.8208298 4.4736610 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2649589241 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.002124 0.001425 -0.011001 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.635372959292E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0049 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 0.023951201 0.016752875 0.000196057 2 1 -0.003855587 -0.002467949 -0.000286035 3 1 -0.006736830 -0.002997013 0.000545163 4 6 0.028741956 -0.063863270 0.001552738 5 1 0.016349856 0.004398232 -0.000007494 6 6 -0.003289636 0.029796440 0.002256590 7 1 0.000587936 -0.006781057 0.000746223 8 1 -0.000137590 -0.004920569 -0.000767273 9 6 -0.055436792 0.017142262 -0.005574998 10 1 -0.000174515 0.012940049 0.001339029 ------------------------------------------------------------------- Cartesian Forces: Max 0.063863270 RMS 0.018856158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075332444 RMS 0.015224622 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.70D-02 DEPred=-4.06D-02 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0450D-01 Trust test= 6.66D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01376 0.01455 0.02681 0.02681 Eigenvalues --- 0.02681 0.02683 0.12466 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16344 0.17024 0.21980 Eigenvalues --- 0.37042 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.51454 0.53895 0.64888 RFO step: Lambda=-1.07209769D-01 EMin= 2.30346403D-03 Quartic linear search produced a step of 1.62595. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.24481023 RMS(Int)= 0.08372843 Iteration 2 RMS(Cart)= 0.10479855 RMS(Int)= 0.03982969 Iteration 3 RMS(Cart)= 0.05798095 RMS(Int)= 0.00526279 Iteration 4 RMS(Cart)= 0.00755090 RMS(Int)= 0.00220579 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00220579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02699 0.00271 0.00809 0.00775 0.01585 2.04283 R2 2.02761 0.00414 0.00910 0.01313 0.02223 2.04984 R3 2.55370 -0.01713 -0.01180 -0.04537 -0.05717 2.49653 R4 2.01952 0.00409 -0.00404 0.01818 0.01414 2.03366 R5 3.02609 -0.07533 -0.16923 -0.44509 -0.61432 2.41177 R6 2.02662 0.00388 0.00750 0.01272 0.02022 2.04684 R7 2.02849 0.00271 0.01054 0.00676 0.01730 2.04578 R8 2.54801 -0.01813 -0.02105 -0.04361 -0.06467 2.48334 R9 2.02350 0.00582 0.00242 0.02257 0.02499 2.04849 A1 2.05223 -0.00661 -0.06534 -0.04493 -0.11032 1.94191 A2 2.14797 0.00083 0.08068 0.00219 0.08281 2.23078 A3 2.08296 0.00578 -0.01537 0.04269 0.02727 2.11022 A4 2.05805 0.00981 -0.06554 0.10374 0.03755 2.09560 A5 2.05316 0.01354 0.27303 0.02781 0.30030 2.35346 A6 2.17153 -0.02333 -0.20660 -0.13056 -0.33765 1.83389 A7 2.05633 -0.00655 -0.05868 -0.04475 -0.10346 1.95286 A8 2.08828 0.00470 -0.01638 0.03489 0.01848 2.10676 A9 2.13857 0.00185 0.07505 0.00983 0.08486 2.22343 A10 2.14216 0.00083 0.20220 -0.03370 0.16798 2.31015 A11 2.07653 -0.01203 -0.15245 -0.06453 -0.21751 1.85902 A12 2.06253 0.01130 -0.04858 0.10047 0.05141 2.11394 D1 -3.13082 -0.00010 0.01752 0.01627 0.03732 -3.09350 D2 0.04131 -0.00066 -0.00174 -0.01560 -0.02089 0.02042 D3 0.00342 -0.00004 0.00556 0.00828 0.01739 0.02081 D4 -3.10763 -0.00060 -0.01370 -0.02359 -0.04083 3.13473 D5 0.08006 -0.00035 0.01666 0.01240 0.02763 0.10769 D6 -3.12998 0.00181 0.03364 0.05541 0.08256 -3.04742 D7 -3.02882 -0.00165 -0.00991 -0.02647 -0.02989 -3.05870 D8 0.04433 0.00052 0.00707 0.01654 0.02504 0.06937 D9 3.07552 0.00152 0.01471 0.03761 0.05458 3.13011 D10 0.00186 0.00024 0.00303 0.00103 0.00179 0.00366 D11 -0.06969 0.00116 0.00882 0.02799 0.03907 -0.03062 D12 3.13983 -0.00012 -0.00286 -0.00860 -0.01372 3.12611 Item Value Threshold Converged? Maximum Force 0.075332 0.000450 NO RMS Force 0.015225 0.000300 NO Maximum Displacement 0.770570 0.001800 NO RMS Displacement 0.324915 0.001200 NO Predicted change in Energy=-1.013086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.664675 1.314192 0.027596 2 1 0 -4.094307 0.326494 0.119654 3 1 0 -4.434418 2.078366 0.014756 4 6 0 -2.385558 1.638323 -0.036586 5 1 0 -2.093178 2.672952 -0.083371 6 6 0 -1.027767 -0.303616 -0.071424 7 1 0 -0.004884 -0.659848 -0.072713 8 1 0 -1.739297 -1.119398 -0.085891 9 6 0 -1.290059 0.983564 -0.035306 10 1 0 -0.492562 1.717330 -0.009433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081020 0.000000 3 H 1.084727 1.787662 0.000000 4 C 1.321106 2.159891 2.096212 0.000000 5 H 2.080420 3.090567 2.417553 1.076166 0.000000 6 C 3.095220 3.136434 4.157708 2.369796 3.161519 7 H 4.159443 4.211087 5.208286 3.309154 3.933020 8 H 3.105208 2.771087 4.183241 2.832862 3.808827 9 C 2.398347 2.884364 3.329878 1.276255 1.871187 10 H 3.197842 3.863115 3.958429 1.894838 1.865651 6 7 8 9 10 6 C 0.000000 7 H 1.083141 0.000000 8 H 1.082583 1.794310 0.000000 9 C 1.314129 2.086595 2.151005 0.000000 10 H 2.091533 2.427511 3.099552 1.084013 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.554930 -0.450757 -0.006458 2 1 0 1.412599 -1.519614 -0.083217 3 1 0 2.608662 -0.195773 0.029084 4 6 0 0.627903 0.490194 0.017050 5 1 0 0.913052 1.527280 0.052770 6 6 0 -1.540190 -0.466515 0.012899 7 1 0 -2.599219 -0.241251 -0.017191 8 1 0 -1.355200 -1.532490 0.051125 9 6 0 -0.647866 0.497736 -0.017336 10 1 0 -0.948557 1.537903 -0.069505 --------------------------------------------------------------------- Rotational constants (GHZ): 24.7046110 5.8390259 4.7252488 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.8233609466 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.001647 0.002593 -0.012560 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.974202983680E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0073 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 -0.036328691 -0.005212597 0.002973043 2 1 0.005001101 -0.001018136 -0.001285930 3 1 -0.001708580 -0.000459161 -0.000198849 4 6 -0.175888401 0.110330675 0.000023229 5 1 -0.014965261 0.036374959 -0.002548728 6 6 0.015724131 -0.045097013 0.000561254 7 1 0.001146577 -0.003274517 -0.000328836 8 1 -0.002076165 0.003860061 -0.000771758 9 6 0.175773932 -0.095820704 0.001023959 10 1 0.033321356 0.000316433 0.000552616 ------------------------------------------------------------------- Cartesian Forces: Max 0.175888401 RMS 0.054636050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.264013658 RMS 0.048670010 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.39D-02 DEPred=-1.01D-02 R=-3.34D+00 Trust test=-3.34D+00 RLast= 8.52D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57686. Iteration 1 RMS(Cart)= 0.18390672 RMS(Int)= 0.03024473 Iteration 2 RMS(Cart)= 0.03684470 RMS(Int)= 0.00040608 Iteration 3 RMS(Cart)= 0.00009623 RMS(Int)= 0.00040174 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04283 -0.00117 -0.00914 0.00000 -0.00914 2.03369 R2 2.04984 0.00089 -0.01282 0.00000 -0.01282 2.03701 R3 2.49653 0.03370 0.03298 0.00000 0.03298 2.52951 R4 2.03366 0.03102 -0.00816 0.00000 -0.00816 2.02550 R5 2.41177 0.26401 0.35437 0.00000 0.35437 2.76615 R6 2.04684 0.00216 -0.01166 0.00000 -0.01166 2.03518 R7 2.04578 -0.00153 -0.00998 0.00000 -0.00998 2.03581 R8 2.48334 0.04657 0.03730 0.00000 0.03730 2.52065 R9 2.04849 0.02474 -0.01442 0.00000 -0.01442 2.03407 A1 1.94191 0.00237 0.06364 0.00000 0.06365 2.00556 A2 2.23078 -0.00782 -0.04777 0.00000 -0.04776 2.18302 A3 2.11022 0.00547 -0.01573 0.00000 -0.01572 2.09451 A4 2.09560 -0.01335 -0.02166 0.00000 -0.02155 2.07405 A5 2.35346 -0.02261 -0.17323 0.00000 -0.17312 2.18034 A6 1.83389 0.03598 0.19477 0.00000 0.19489 2.02878 A7 1.95286 0.00093 0.05968 0.00000 0.05969 2.01255 A8 2.10676 0.00650 -0.01066 0.00000 -0.01065 2.09610 A9 2.22343 -0.00742 -0.04895 0.00000 -0.04894 2.17449 A10 2.31015 -0.01524 -0.09690 0.00000 -0.09679 2.21336 A11 1.85902 0.03049 0.12547 0.00000 0.12561 1.98463 A12 2.11394 -0.01525 -0.02966 0.00000 -0.02957 2.08438 D1 -3.09350 -0.00157 -0.02153 0.00000 -0.02218 -3.11568 D2 0.02042 -0.00034 0.01205 0.00000 0.01270 0.03312 D3 0.02081 -0.00039 -0.01003 0.00000 -0.01068 0.01013 D4 3.13473 0.00084 0.02355 0.00000 0.02420 -3.12426 D5 0.10769 -0.00027 -0.01594 0.00000 -0.01575 0.09194 D6 -3.04742 -0.00012 -0.04762 0.00000 -0.04648 -3.09390 D7 -3.05870 0.00040 0.01724 0.00000 0.01609 -3.04261 D8 0.06937 0.00055 -0.01444 0.00000 -0.01463 0.05474 D9 3.13011 0.00002 -0.03149 0.00000 -0.03195 3.09816 D10 0.00366 -0.00043 -0.00104 0.00000 -0.00058 0.00308 D11 -0.03062 0.00094 -0.02254 0.00000 -0.02300 -0.05362 D12 3.12611 0.00049 0.00792 0.00000 0.00837 3.13449 Item Value Threshold Converged? Maximum Force 0.264014 0.000450 NO RMS Force 0.048670 0.000300 NO Maximum Displacement 0.420239 0.001800 NO RMS Displacement 0.188188 0.001200 NO Predicted change in Energy=-3.583271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.641110 1.283694 0.023050 2 1 0 -3.871926 0.235555 0.102410 3 1 0 -4.498367 1.936686 -0.002816 4 6 0 -2.406222 1.797898 -0.025740 5 1 0 -2.291223 2.862134 -0.080873 6 6 0 -1.067960 -0.316265 -0.061613 7 1 0 -0.097473 -0.782244 -0.091250 8 1 0 -1.904797 -0.994707 -0.060722 9 6 0 -1.170727 1.012941 -0.018541 10 1 0 -0.276900 1.612667 -0.016623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076183 0.000000 3 H 1.077941 1.815860 0.000000 4 C 1.338558 2.146073 2.096868 0.000000 5 H 2.079536 3.071015 2.394584 1.071850 0.000000 6 C 3.031194 2.862452 4.104501 2.502382 3.405725 7 H 4.103478 3.914066 5.173806 3.462911 4.253721 8 H 2.865818 2.325887 3.914463 2.837480 3.876204 9 C 2.485524 2.813438 3.453511 1.463782 2.163079 10 H 3.380490 3.851600 4.233906 2.137383 2.371243 6 7 8 9 10 6 C 0.000000 7 H 1.076969 0.000000 8 H 1.077302 1.820026 0.000000 9 C 1.333868 2.092809 2.138057 0.000000 10 H 2.085325 2.402782 3.074149 1.076384 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.510405 -0.514555 -0.007210 2 1 0 1.151188 -1.526334 -0.080948 3 1 0 2.582801 -0.415758 0.039279 4 6 0 0.736134 0.577177 0.011796 5 1 0 1.202512 1.540825 0.064104 6 6 0 -1.520685 -0.503875 0.015492 7 1 0 -2.590874 -0.383382 0.021755 8 1 0 -1.171815 -1.522942 0.034787 9 6 0 -0.727150 0.567506 -0.025139 10 1 0 -1.166032 1.550071 -0.048612 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1218096 5.8064438 4.5567945 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7758915462 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.001051 0.001066 -0.006841 Ang= 0.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000551 -0.001541 0.005803 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.481253488438E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0037 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 0.003061816 0.003811089 0.000960756 2 1 -0.000025487 -0.000825822 -0.000693486 3 1 -0.004654764 -0.001667787 0.000230232 4 6 -0.007745313 -0.014058622 0.001365943 5 1 0.004741452 0.011255619 -0.000936539 6 6 -0.000580934 0.000869902 0.001446096 7 1 0.000894911 -0.005277555 0.000289017 8 1 -0.000074560 -0.000872317 -0.000716724 9 6 -0.004508436 0.000392789 -0.002740820 10 1 0.008891316 0.006372703 0.000795524 ------------------------------------------------------------------- Cartesian Forces: Max 0.014058622 RMS 0.004624319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011732546 RMS 0.003799759 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01486 0.01521 0.02681 0.02682 Eigenvalues --- 0.02682 0.02683 0.14518 0.15996 0.16000 Eigenvalues --- 0.16000 0.16129 0.16352 0.21138 0.22871 Eigenvalues --- 0.37141 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.38502 0.46351 0.54018 0.64683 RFO step: Lambda=-1.87354223D-03 EMin= 2.30039375D-03 Quartic linear search produced a step of -0.01206. Iteration 1 RMS(Cart)= 0.03092776 RMS(Int)= 0.00076105 Iteration 2 RMS(Cart)= 0.00084030 RMS(Int)= 0.00019032 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00019032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03369 0.00076 -0.00008 0.00234 0.00226 2.03595 R2 2.03701 0.00269 -0.00011 0.00748 0.00737 2.04438 R3 2.52951 0.00101 0.00029 0.00130 0.00159 2.53110 R4 2.02550 0.01173 -0.00007 0.03082 0.03075 2.05625 R5 2.76615 0.00310 0.00314 0.00624 0.00937 2.77552 R6 2.03518 0.00308 -0.00010 0.00846 0.00836 2.04353 R7 2.03581 0.00061 -0.00009 0.00204 0.00195 2.03776 R8 2.52065 0.00525 0.00033 0.00869 0.00902 2.52967 R9 2.03407 0.01094 -0.00013 0.02899 0.02886 2.06293 A1 2.00556 -0.00272 0.00056 -0.02008 -0.01957 1.98599 A2 2.18302 -0.00302 -0.00042 -0.01399 -0.01446 2.16856 A3 2.09451 0.00575 -0.00014 0.03431 0.03412 2.12863 A4 2.07405 0.00376 -0.00019 0.01998 0.01976 2.09381 A5 2.18034 -0.00042 -0.00153 0.01120 0.00964 2.18998 A6 2.02878 -0.00334 0.00172 -0.03110 -0.02940 1.99938 A7 2.01255 -0.00341 0.00053 -0.02395 -0.02342 1.98913 A8 2.09610 0.00547 -0.00009 0.03251 0.03241 2.12851 A9 2.17449 -0.00206 -0.00043 -0.00851 -0.00895 2.16554 A10 2.21336 -0.00502 -0.00086 -0.01220 -0.01366 2.19970 A11 1.98463 0.00218 0.00111 0.00226 0.00277 1.98740 A12 2.08438 0.00287 -0.00026 0.01238 0.01152 2.09590 D1 -3.11568 -0.00057 -0.00018 -0.01356 -0.01367 -3.12934 D2 0.03312 -0.00071 0.00010 -0.02813 -0.02811 0.00501 D3 0.01013 0.00003 -0.00008 0.00538 0.00538 0.01551 D4 -3.12426 -0.00011 0.00020 -0.00919 -0.00907 -3.13332 D5 0.09194 -0.00040 -0.00014 -0.00189 -0.00203 0.08991 D6 -3.09390 0.00069 -0.00044 0.06401 0.06340 -3.03049 D7 -3.04261 -0.00057 0.00017 -0.01630 -0.01596 -3.05858 D8 0.05474 0.00052 -0.00013 0.04960 0.04947 0.10421 D9 3.09816 0.00096 -0.00027 0.04945 0.04926 -3.13577 D10 0.00308 -0.00016 -0.00001 -0.01956 -0.01965 -0.01657 D11 -0.05362 0.00115 -0.00019 0.05531 0.05519 0.00157 D12 3.13449 0.00003 0.00006 -0.01370 -0.01371 3.12077 Item Value Threshold Converged? Maximum Force 0.011733 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.067573 0.001800 NO RMS Displacement 0.031032 0.001200 NO Predicted change in Energy=-9.493861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.644761 1.285037 0.032988 2 1 0 -3.860624 0.231933 0.104577 3 1 0 -4.526705 1.911469 0.021416 4 6 0 -2.409675 1.798102 -0.039924 5 1 0 -2.271425 2.875796 -0.098829 6 6 0 -1.066331 -0.313077 -0.066006 7 1 0 -0.110082 -0.818002 -0.059289 8 1 0 -1.913548 -0.979720 -0.090882 9 6 0 -1.162833 1.021838 -0.040493 10 1 0 -0.260719 1.634985 0.003723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 H 1.081839 1.808707 0.000000 4 C 1.339399 2.139864 2.120951 0.000000 5 H 2.105693 3.091430 2.455743 1.088121 0.000000 6 C 3.035140 2.852054 4.114662 2.502465 3.409141 7 H 4.114030 3.898177 5.192599 3.483174 4.279850 8 H 2.853343 2.301611 3.898740 2.822239 3.872098 9 C 2.496926 2.814795 3.480074 1.468741 2.160912 10 H 3.402215 3.864977 4.274973 2.155580 2.364967 6 7 8 9 10 6 C 0.000000 7 H 1.081390 0.000000 8 H 1.078336 1.810978 0.000000 9 C 1.338642 2.119823 2.138304 0.000000 10 H 2.109222 2.458416 3.094750 1.091657 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.515800 -0.511629 -0.014935 2 1 0 1.145396 -1.521526 -0.075409 3 1 0 2.594955 -0.443992 0.020093 4 6 0 0.735721 0.576636 0.018933 5 1 0 1.185303 1.566275 0.068927 6 6 0 -1.519197 -0.508564 0.014389 7 1 0 -2.597491 -0.433710 -0.018535 8 1 0 -1.151779 -1.520988 0.067407 9 6 0 -0.732646 0.574250 -0.014151 10 1 0 -1.174457 1.569780 -0.087897 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8618666 5.7895935 4.5347710 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6259152255 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000136 -0.000031 -0.001510 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.470707674741E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0036 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 0.004676605 0.003929905 -0.000773276 2 1 -0.000031679 -0.000910656 -0.000052773 3 1 -0.000348492 -0.001206356 0.000448763 4 6 -0.004493147 -0.006484953 0.000248982 5 1 0.000981245 0.003038295 -0.000569973 6 6 0.000392935 0.005765555 0.000192404 7 1 -0.000869669 -0.001050561 -0.000131325 8 1 -0.000310274 -0.000378500 -0.000499260 9 6 -0.001619174 -0.003539609 0.001998009 10 1 0.001621650 0.000836881 -0.000861551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006484953 RMS 0.002396956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004676804 RMS 0.001586514 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -1.05D-03 DEPred=-9.49D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 4.2426D-01 4.3531D-01 Trust test= 1.11D+00 RLast= 1.45D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01515 0.01763 0.02592 0.02681 Eigenvalues --- 0.02682 0.02726 0.11785 0.16000 0.16000 Eigenvalues --- 0.16000 0.16088 0.16271 0.21166 0.22705 Eigenvalues --- 0.33741 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37641 0.47365 0.53911 0.69111 RFO step: Lambda=-3.43399963D-04 EMin= 2.28673419D-03 Quartic linear search produced a step of 0.15591. Iteration 1 RMS(Cart)= 0.02813527 RMS(Int)= 0.00050575 Iteration 2 RMS(Cart)= 0.00068700 RMS(Int)= 0.00010353 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03595 0.00089 0.00035 0.00293 0.00329 2.03924 R2 2.04438 -0.00042 0.00115 -0.00105 0.00009 2.04447 R3 2.53110 -0.00468 0.00025 -0.00941 -0.00916 2.52194 R4 2.05625 0.00316 0.00479 0.01069 0.01549 2.07174 R5 2.77552 -0.00153 0.00146 -0.00313 -0.00167 2.77385 R6 2.04353 -0.00028 0.00130 -0.00061 0.00069 2.04423 R7 2.03776 0.00049 0.00030 0.00174 0.00204 2.03980 R8 2.52967 -0.00437 0.00141 -0.00868 -0.00727 2.52240 R9 2.06293 0.00178 0.00450 0.00634 0.01084 2.07377 A1 1.98599 -0.00072 -0.00305 -0.00756 -0.01063 1.97536 A2 2.16856 -0.00104 -0.00225 -0.00480 -0.00706 2.16150 A3 2.12863 0.00176 0.00532 0.01238 0.01769 2.14632 A4 2.09381 0.00132 0.00308 0.00441 0.00749 2.10130 A5 2.18998 -0.00140 0.00150 0.00162 0.00312 2.19310 A6 1.99938 0.00009 -0.00458 -0.00601 -0.01060 1.98877 A7 1.98913 -0.00099 -0.00365 -0.00934 -0.01306 1.97607 A8 2.12851 0.00175 0.00505 0.01243 0.01742 2.14593 A9 2.16554 -0.00076 -0.00140 -0.00301 -0.00447 2.16106 A10 2.19970 -0.00264 -0.00213 -0.00665 -0.00912 2.19058 A11 1.98740 0.00156 0.00043 0.00532 0.00541 1.99281 A12 2.09590 0.00110 0.00180 0.00226 0.00372 2.09962 D1 -3.12934 -0.00013 -0.00213 -0.00491 -0.00703 -3.13637 D2 0.00501 -0.00005 -0.00438 -0.00166 -0.00605 -0.00104 D3 0.01551 -0.00035 0.00084 -0.01525 -0.01440 0.00111 D4 -3.13332 -0.00027 -0.00141 -0.01199 -0.01342 3.13645 D5 0.08991 0.00037 -0.00032 0.06088 0.06057 0.15048 D6 -3.03049 -0.00034 0.00989 0.00957 0.01942 -3.01107 D7 -3.05858 0.00045 -0.00249 0.06402 0.06156 -2.99702 D8 0.10421 -0.00025 0.00771 0.01270 0.02041 0.12462 D9 -3.13577 -0.00046 0.00768 -0.03010 -0.02240 3.12502 D10 -0.01657 0.00029 -0.00306 0.02416 0.02108 0.00451 D11 0.00157 0.00004 0.00861 -0.00884 -0.00022 0.00135 D12 3.12077 0.00079 -0.00214 0.04542 0.04326 -3.11915 Item Value Threshold Converged? Maximum Force 0.004677 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.082069 0.001800 NO RMS Displacement 0.028107 0.001200 NO Predicted change in Energy=-1.930414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640686 1.284716 0.040067 2 1 0 -3.848493 0.230407 0.138804 3 1 0 -4.533944 1.894773 0.019954 4 6 0 -2.410490 1.795053 -0.044812 5 1 0 -2.264273 2.877484 -0.139021 6 6 0 -1.069018 -0.305521 -0.066765 7 1 0 -0.123306 -0.830656 -0.058829 8 1 0 -1.921211 -0.964571 -0.134310 9 6 0 -1.161023 1.025186 -0.017473 10 1 0 -0.254263 1.641490 0.029667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079120 0.000000 3 H 1.081889 1.803907 0.000000 4 C 1.334552 2.132999 2.126781 0.000000 5 H 2.112698 3.097411 2.478387 1.096317 0.000000 6 C 3.025515 2.838126 4.105427 2.492477 3.400791 7 H 4.105671 3.878393 5.185354 3.482205 4.282577 8 H 2.836599 2.284071 3.876341 2.804091 3.857343 9 C 2.493872 2.806883 3.483415 1.467859 2.159384 10 H 3.405181 3.862843 4.287180 2.162971 2.365645 6 7 8 9 10 6 C 0.000000 7 H 1.081758 0.000000 8 H 1.079418 1.804465 0.000000 9 C 1.334795 2.126668 2.133230 0.000000 10 H 2.112813 2.477194 3.097929 1.097391 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.513234 -0.507072 -0.020449 2 1 0 1.138546 -1.515074 -0.110119 3 1 0 2.593075 -0.456401 0.022688 4 6 0 0.732793 0.574381 0.028533 5 1 0 1.174746 1.573911 0.115306 6 6 0 -1.512017 -0.508759 0.019522 7 1 0 -2.592154 -0.459419 -0.013165 8 1 0 -1.134619 -1.515738 0.112823 9 6 0 -0.733848 0.574547 -0.031268 10 1 0 -1.180566 1.574142 -0.105561 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8603091 5.8190967 4.5565560 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6664476201 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000033 -0.000046 -0.001026 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469121408659E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0036 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 -0.000631350 0.000488331 0.000151794 2 1 -0.000162990 -0.000746317 0.000103407 3 1 0.000544256 -0.000436421 -0.000085043 4 6 0.000859569 0.001496733 0.000269301 5 1 -0.000410598 -0.000536924 -0.000070099 6 6 0.000703365 -0.000143543 -0.000958411 7 1 -0.000626738 0.000196879 0.000434405 8 1 -0.000466137 -0.000440216 0.000448993 9 6 0.001216996 0.000841126 -0.000942383 10 1 -0.001026373 -0.000719648 0.000648036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496733 RMS 0.000658190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224401 RMS 0.000511575 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -1.59D-04 DEPred=-1.93D-04 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 7.1352D-01 3.4636D-01 Trust test= 8.22D-01 RLast= 1.15D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.01530 0.01916 0.02579 0.02682 Eigenvalues --- 0.02703 0.03038 0.11720 0.15847 0.16000 Eigenvalues --- 0.16000 0.16038 0.16400 0.21447 0.21857 Eigenvalues --- 0.33529 0.37218 0.37230 0.37230 0.37238 Eigenvalues --- 0.39679 0.47295 0.53901 0.68461 RFO step: Lambda=-7.82920324D-05 EMin= 2.06508286D-03 Quartic linear search produced a step of -0.14538. Iteration 1 RMS(Cart)= 0.02942202 RMS(Int)= 0.00044122 Iteration 2 RMS(Cart)= 0.00047987 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03924 0.00077 -0.00048 0.00275 0.00227 2.04151 R2 2.04447 -0.00069 -0.00001 -0.00174 -0.00175 2.04272 R3 2.52194 0.00051 0.00133 -0.00187 -0.00054 2.52140 R4 2.07174 -0.00058 -0.00225 0.00316 0.00091 2.07265 R5 2.77385 -0.00004 0.00024 0.00103 0.00127 2.77513 R6 2.04423 -0.00064 -0.00010 -0.00143 -0.00153 2.04270 R7 2.03980 0.00061 -0.00030 0.00199 0.00169 2.04149 R8 2.52240 0.00036 0.00106 -0.00158 -0.00052 2.52187 R9 2.07377 -0.00122 -0.00158 0.00018 -0.00139 2.07237 A1 1.97536 -0.00004 0.00154 -0.00322 -0.00167 1.97369 A2 2.16150 -0.00001 0.00103 -0.00212 -0.00109 2.16041 A3 2.14632 0.00005 -0.00257 0.00533 0.00276 2.14908 A4 2.10130 0.00025 -0.00109 0.00231 0.00122 2.10252 A5 2.19310 -0.00120 -0.00045 -0.00404 -0.00450 2.18860 A6 1.98877 0.00094 0.00154 0.00175 0.00329 1.99206 A7 1.97607 -0.00011 0.00190 -0.00426 -0.00241 1.97366 A8 2.14593 0.00011 -0.00253 0.00571 0.00313 2.14906 A9 2.16106 0.00001 0.00065 -0.00120 -0.00060 2.16047 A10 2.19058 -0.00078 0.00133 -0.00564 -0.00434 2.18624 A11 1.99281 0.00041 -0.00079 0.00366 0.00285 1.99566 A12 2.09962 0.00038 -0.00054 0.00222 0.00166 2.10128 D1 -3.13637 0.00000 0.00102 -0.00201 -0.00099 -3.13736 D2 -0.00104 0.00005 0.00088 0.00039 0.00127 0.00023 D3 0.00111 0.00006 0.00209 -0.00289 -0.00080 0.00031 D4 3.13645 0.00011 0.00195 -0.00049 0.00146 3.13791 D5 0.15048 -0.00014 -0.00881 0.05462 0.04581 0.19629 D6 -3.01107 0.00035 -0.00282 0.06856 0.06573 -2.94534 D7 -2.99702 -0.00009 -0.00895 0.05689 0.04794 -2.94908 D8 0.12462 0.00040 -0.00297 0.07083 0.06786 0.19248 D9 3.12502 0.00064 0.00326 0.01936 0.02261 -3.13556 D10 0.00451 0.00013 -0.00306 0.00463 0.00156 0.00607 D11 0.00135 -0.00016 0.00003 0.00079 0.00082 0.00218 D12 -3.11915 -0.00067 -0.00629 -0.01394 -0.02023 -3.13938 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.084506 0.001800 NO RMS Displacement 0.029422 0.001200 NO Predicted change in Energy=-4.454029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636610 1.284140 0.050989 2 1 0 -3.838223 0.230504 0.178653 3 1 0 -4.533546 1.886714 0.021111 4 6 0 -2.409503 1.797147 -0.055291 5 1 0 -2.267291 2.877556 -0.179648 6 6 0 -1.071232 -0.302523 -0.083510 7 1 0 -0.131173 -0.834859 -0.046641 8 1 0 -1.925459 -0.957383 -0.175850 9 6 0 -1.159455 1.027409 -0.016915 10 1 0 -0.254213 1.639657 0.074386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080322 0.000000 3 H 1.080963 1.803143 0.000000 4 C 1.334265 2.133153 2.127303 0.000000 5 H 2.113575 3.098886 2.481529 1.096800 0.000000 6 C 3.019396 2.830033 4.097721 2.490057 3.398926 7 H 4.097289 3.863674 5.176141 3.481138 4.285174 8 H 2.829120 2.279345 3.863909 2.799334 3.850145 9 C 2.491348 2.801625 3.482002 1.468533 2.162597 10 H 3.401110 3.852494 4.286789 2.164923 2.376848 6 7 8 9 10 6 C 0.000000 7 H 1.080949 0.000000 8 H 1.080311 1.803100 0.000000 9 C 1.334518 2.127508 2.133406 0.000000 10 H 2.112940 2.480528 3.098435 1.096653 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.509791 -0.507348 -0.028916 2 1 0 1.130985 -1.512043 -0.148038 3 1 0 2.588452 -0.464992 0.027461 4 6 0 0.732921 0.575349 0.038202 5 1 0 1.176397 1.571577 0.155803 6 6 0 -1.509042 -0.508119 0.029393 7 1 0 -2.587306 -0.468196 -0.035457 8 1 0 -1.128851 -1.512156 0.149546 9 6 0 -0.733672 0.575991 -0.037255 10 1 0 -1.179664 1.570573 -0.157859 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7962125 5.8353815 4.5691511 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6832061776 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000048 0.000130 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.468574890859E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0036 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 -0.000889777 -0.000266563 0.000236765 2 1 -0.000055620 -0.000257679 0.000098904 3 1 0.000305384 -0.000077394 -0.000023404 4 6 0.001310656 0.001664254 -0.000754593 5 1 -0.000276342 -0.000943567 0.000087186 6 6 0.000216816 -0.000799991 0.000304038 7 1 -0.000182843 0.000248671 -0.000283475 8 1 -0.000198133 -0.000150400 -0.000229526 9 6 0.000671832 0.001033266 0.000685880 10 1 -0.000901972 -0.000450596 -0.000121774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664254 RMS 0.000611545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006242 RMS 0.000369533 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 DE= -5.47D-05 DEPred=-4.45D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 7.1352D-01 3.5951D-01 Trust test= 1.23D+00 RLast= 1.20D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.01541 0.02030 0.02659 0.02683 Eigenvalues --- 0.02704 0.04973 0.13074 0.15841 0.16000 Eigenvalues --- 0.16000 0.16224 0.16279 0.20766 0.22203 Eigenvalues --- 0.35505 0.37218 0.37230 0.37231 0.37260 Eigenvalues --- 0.38782 0.46235 0.53957 0.70023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.08647816D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32293 -0.32293 Iteration 1 RMS(Cart)= 0.09375993 RMS(Int)= 0.00394637 Iteration 2 RMS(Cart)= 0.00591910 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04151 0.00027 0.00073 0.00390 0.00463 2.04614 R2 2.04272 -0.00030 -0.00056 -0.00240 -0.00296 2.03976 R3 2.52140 0.00084 -0.00018 0.00007 -0.00010 2.52129 R4 2.07265 -0.00098 0.00029 0.00189 0.00218 2.07483 R5 2.77513 -0.00026 0.00041 0.00005 0.00046 2.77558 R6 2.04270 -0.00029 -0.00049 -0.00199 -0.00248 2.04021 R7 2.04149 0.00027 0.00055 0.00305 0.00360 2.04509 R8 2.52187 0.00070 -0.00017 0.00052 0.00035 2.52222 R9 2.07237 -0.00101 -0.00045 -0.00146 -0.00191 2.07046 A1 1.97369 0.00007 -0.00054 -0.00384 -0.00438 1.96932 A2 2.16041 0.00008 -0.00035 -0.00274 -0.00310 2.15731 A3 2.14908 -0.00015 0.00089 0.00658 0.00747 2.15654 A4 2.10252 0.00009 0.00039 0.00419 0.00458 2.10709 A5 2.18860 -0.00050 -0.00145 -0.00745 -0.00891 2.17969 A6 1.99206 0.00041 0.00106 0.00324 0.00430 1.99636 A7 1.97366 0.00007 -0.00078 -0.00525 -0.00605 1.96760 A8 2.14906 -0.00014 0.00101 0.00688 0.00786 2.15692 A9 2.16047 0.00007 -0.00019 -0.00161 -0.00183 2.15864 A10 2.18624 -0.00014 -0.00140 -0.00837 -0.00980 2.17644 A11 1.99566 -0.00007 0.00092 0.00368 0.00458 2.00024 A12 2.10128 0.00021 0.00054 0.00469 0.00521 2.10649 D1 -3.13736 0.00010 -0.00032 0.00401 0.00369 -3.13367 D2 0.00023 0.00001 0.00041 -0.00292 -0.00252 -0.00228 D3 0.00031 0.00006 -0.00026 0.00205 0.00179 0.00210 D4 3.13791 -0.00003 0.00047 -0.00489 -0.00442 3.13349 D5 0.19629 0.00031 0.01479 0.16106 0.17585 0.37215 D6 -2.94534 0.00009 0.02123 0.15938 0.18060 -2.76473 D7 -2.94908 0.00022 0.01548 0.15451 0.17000 -2.77908 D8 0.19248 0.00000 0.02192 0.15283 0.17474 0.36722 D9 -3.13556 -0.00036 0.00730 -0.00004 0.00727 -3.12829 D10 0.00607 -0.00013 0.00050 0.00174 0.00225 0.00832 D11 0.00218 0.00006 0.00027 0.00327 0.00353 0.00571 D12 -3.13938 0.00029 -0.00653 0.00504 -0.00149 -3.14087 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.265776 0.001800 NO RMS Displacement 0.093700 0.001200 NO Predicted change in Energy=-5.803794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.631182 1.288574 0.085157 2 1 0 -3.821311 0.247871 0.315778 3 1 0 -4.535308 1.874010 0.015031 4 6 0 -2.409105 1.795280 -0.087733 5 1 0 -2.270327 2.860835 -0.313207 6 6 0 -1.069944 -0.296717 -0.119270 7 1 0 -0.143179 -0.843599 -0.031881 8 1 0 -1.917918 -0.939548 -0.316493 9 6 0 -1.160161 1.028600 0.010454 10 1 0 -0.268271 1.633054 0.209447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082773 0.000000 3 H 1.079397 1.801268 0.000000 4 C 1.334209 2.133453 2.130141 0.000000 5 H 2.117221 3.103023 2.492329 1.097955 0.000000 6 C 3.019086 2.838286 4.091313 2.484109 3.383588 7 H 4.089746 3.852380 5.165114 3.478682 4.280974 8 H 2.839211 2.330801 3.857038 2.787989 3.816689 9 C 2.485782 2.790068 3.479419 1.468775 2.166636 10 H 3.382792 3.814988 4.278254 2.167441 2.406001 6 7 8 9 10 6 C 0.000000 7 H 1.079634 0.000000 8 H 1.082215 1.799975 0.000000 9 C 1.334703 2.131003 2.134173 0.000000 10 H 2.115361 2.491526 3.101005 1.095642 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.508713 -0.503692 -0.054530 2 1 0 1.130685 -1.493294 -0.278539 3 1 0 2.582852 -0.479150 0.049012 4 6 0 0.730574 0.572496 0.073660 5 1 0 1.165484 1.556174 0.294422 6 6 0 -1.508385 -0.503381 0.054999 7 1 0 -2.580966 -0.483559 -0.066605 8 1 0 -1.131491 -1.491921 0.282880 9 6 0 -0.731091 0.574327 -0.070666 10 1 0 -1.165434 1.553249 -0.301945 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7685386 5.8269375 4.5950079 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6906540583 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000151 0.000163 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467360620189E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0036 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 -0.000581593 -0.001556697 0.000518741 2 1 0.000230088 0.000716561 -0.000031972 3 1 0.000098136 0.000622718 -0.000158532 4 6 0.000715198 0.002331737 -0.001072280 5 1 -0.000252558 -0.001768140 0.000278222 6 6 -0.000815329 -0.001012034 0.000365549 7 1 0.000567983 0.000563434 -0.000402126 8 1 0.000305527 0.000521732 -0.000307234 9 6 0.000490507 -0.000217899 0.001208486 10 1 -0.000757959 -0.000201411 -0.000398854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331737 RMS 0.000816362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805021 RMS 0.000542162 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.21D-04 DEPred=-5.80D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 7.1352D-01 1.0547D+00 Trust test= 2.09D+00 RLast= 3.52D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- -2.99109 0.00000 0.01572 0.02087 0.02671 Eigenvalues --- 0.02685 0.02703 0.04878 0.13420 0.15999 Eigenvalues --- 0.16000 0.16014 0.16191 0.17837 0.21554 Eigenvalues --- 0.26662 0.36482 0.37224 0.37226 0.37231 Eigenvalues --- 0.37249 0.43959 0.53876 0.68960 Eigenvalue 2 is 2.61D-06 Eigenvector: D6 D5 D8 D7 A10 1 0.51500 0.50037 0.49662 0.48200 -0.02864 A5 A8 A3 D9 A7 1 -0.02622 0.02323 0.02200 0.02100 -0.01814 Use linear search instead of GDIIS. RFO step: Lambda=-2.99108823D+00 EMin=-2.99108647D+00 I= 1 Eig= -2.99D+00 Dot1= -1.38D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.38D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.30D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.31695037 RMS(Int)= 0.03393983 Iteration 2 RMS(Cart)= 0.04690158 RMS(Int)= 0.00079499 Iteration 3 RMS(Cart)= 0.00084048 RMS(Int)= 0.00032117 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00032117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04614 -0.00074 0.00000 -0.21137 -0.21137 1.83478 R2 2.03976 0.00027 0.00000 0.11835 0.11835 2.15811 R3 2.52129 0.00036 0.00000 -0.11014 -0.11014 2.41115 R4 2.07483 -0.00181 0.00000 -0.16422 -0.16422 1.91062 R5 2.77558 0.00003 0.00000 0.05569 0.05569 2.83128 R6 2.04021 0.00017 0.00000 0.09735 0.09735 2.13756 R7 2.04509 -0.00049 0.00000 -0.16016 -0.16016 1.88493 R8 2.52222 -0.00004 0.00000 -0.15829 -0.15829 2.36393 R9 2.07046 -0.00080 0.00000 0.05020 0.05020 2.12066 A1 1.96932 0.00047 0.00000 0.08935 0.08933 2.05865 A2 2.15731 0.00027 0.00000 0.03847 0.03845 2.19576 A3 2.15654 -0.00074 0.00000 -0.12787 -0.12789 2.02866 A4 2.10709 -0.00023 0.00000 -0.06357 -0.06357 2.04353 A5 2.17969 0.00041 0.00000 0.18999 0.18998 2.36967 A6 1.99636 -0.00018 0.00000 -0.12638 -0.12638 1.86997 A7 1.96760 0.00063 0.00000 0.12456 0.12369 2.09129 A8 2.15692 -0.00078 0.00000 -0.13972 -0.14059 2.01633 A9 2.15864 0.00015 0.00000 0.01561 0.01474 2.17338 A10 2.17644 0.00082 0.00000 0.20067 0.20013 2.37658 A11 2.00024 -0.00068 0.00000 -0.12815 -0.12868 1.87156 A12 2.10649 -0.00014 0.00000 -0.07226 -0.07281 2.03368 D1 -3.13367 0.00015 0.00000 0.00979 0.00977 -3.12390 D2 -0.00228 0.00007 0.00000 0.01380 0.01382 0.01154 D3 0.00210 0.00006 0.00000 -0.00106 -0.00109 0.00101 D4 3.13349 -0.00002 0.00000 0.00294 0.00297 3.13646 D5 0.37215 0.00054 0.00000 0.04965 0.04950 0.42164 D6 -2.76473 0.00002 0.00000 -0.01638 -0.01617 -2.78090 D7 -2.77908 0.00047 0.00000 0.05361 0.05340 -2.72568 D8 0.36722 -0.00006 0.00000 -0.01241 -0.01226 0.35496 D9 -3.12829 -0.00074 0.00000 -0.08023 -0.08036 3.07453 D10 0.00832 -0.00018 0.00000 -0.01050 -0.01032 -0.00200 D11 0.00571 0.00007 0.00000 -0.00122 -0.00140 0.00430 D12 -3.14087 0.00062 0.00000 0.06851 0.06864 -3.07222 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.724516 0.001800 NO RMS Displacement 0.311620 0.001200 NO Predicted change in Energy=-5.397554D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.769278 1.372237 0.115826 2 1 0 -4.150625 0.507892 0.339816 3 1 0 -4.481335 2.257407 -0.001068 4 6 0 -2.528431 1.621370 -0.046109 5 1 0 -2.274970 2.575883 -0.262664 6 6 0 -0.937555 -0.372406 -0.133109 7 1 0 0.171367 -0.589857 -0.083051 8 1 0 -1.578591 -1.108422 -0.338750 9 6 0 -1.258293 0.828514 0.007480 10 1 0 -0.418993 1.555742 0.168912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 0.970923 0.000000 3 H 1.142023 1.812836 0.000000 4 C 1.275928 2.005065 2.054363 0.000000 5 H 1.955754 2.856160 2.244528 1.011055 0.000000 6 C 3.335326 3.364877 4.414944 2.552175 3.240042 7 H 4.406591 4.479228 5.455389 3.489957 4.004839 8 H 3.340571 3.112600 4.457438 2.905099 3.750311 9 C 2.571463 2.928964 3.525594 1.498247 2.039585 10 H 3.355727 3.879727 4.125998 2.121384 2.161388 6 7 8 9 10 6 C 0.000000 7 H 1.131149 0.000000 8 H 0.997464 1.842999 0.000000 9 C 1.250938 2.015911 1.993536 0.000000 10 H 2.019376 2.239555 2.949603 1.122206 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.675483 -0.420985 -0.044903 2 1 0 1.563462 -1.360258 -0.263783 3 1 0 2.736690 -0.032720 0.120344 4 6 0 0.737853 0.437913 0.060623 5 1 0 1.006170 1.387778 0.279703 6 6 0 -1.658740 -0.439278 0.038887 7 1 0 -2.715410 -0.050097 -0.068286 8 1 0 -1.503878 -1.398660 0.263694 9 6 0 -0.754829 0.418965 -0.066988 10 1 0 -1.085635 1.474266 -0.257390 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2709242 4.9329235 4.2530822 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9169563602 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001726 0.006033 -0.003988 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.908398004336E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0068 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 -0.071254243 0.037278681 -0.000824025 2 1 -0.031899749 -0.053338595 0.013999739 3 1 0.005916611 -0.021430582 0.003811420 4 6 0.093042783 -0.019277118 -0.007995103 5 1 0.016336735 0.053120440 -0.013050834 6 6 0.065916414 -0.091549767 -0.010339041 7 1 -0.017181493 -0.010179721 -0.001175191 8 1 -0.023949541 -0.043319827 -0.007724969 9 6 -0.032939041 0.147769771 0.020949898 10 1 -0.003988476 0.000926720 0.002348106 ------------------------------------------------------------------- Cartesian Forces: Max 0.147769771 RMS 0.045647852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147766719 RMS 0.037409342 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 9 8 ITU= 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98393. Iteration 1 RMS(Cart)= 0.26109154 RMS(Int)= 0.02859678 Iteration 2 RMS(Cart)= 0.06368082 RMS(Int)= 0.00075022 Iteration 3 RMS(Cart)= 0.00100271 RMS(Int)= 0.00000511 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83478 0.06324 0.20797 0.00000 0.20797 2.04275 R2 2.15811 -0.02069 -0.11644 0.00000 -0.11644 2.04167 R3 2.41115 0.10404 0.10837 0.00000 0.10837 2.51952 R4 1.91062 0.05704 0.16158 0.00000 0.16158 2.07219 R5 2.83128 -0.01208 -0.05480 0.00000 -0.05480 2.77648 R6 2.13756 -0.01494 -0.09578 0.00000 -0.09578 2.04178 R7 1.88493 0.04895 0.15758 0.00000 0.15758 2.04252 R8 2.36393 0.14777 0.15575 0.00000 0.15575 2.51968 R9 2.12066 -0.00204 -0.04939 0.00000 -0.04939 2.07127 A1 2.05865 -0.01115 -0.08790 0.00000 -0.08790 1.97075 A2 2.19576 0.00291 -0.03784 0.00000 -0.03784 2.15793 A3 2.02866 0.00825 0.12583 0.00000 0.12583 2.15449 A4 2.04353 0.01765 0.06255 0.00000 0.06255 2.10607 A5 2.36967 -0.03113 -0.18693 0.00000 -0.18693 2.18275 A6 1.86997 0.01348 0.12435 0.00000 0.12435 1.99433 A7 2.09129 -0.01589 -0.12170 0.00000 -0.12169 1.96960 A8 2.01633 0.01242 0.13833 0.00000 0.13835 2.15468 A9 2.17338 0.00376 -0.01451 0.00000 -0.01449 2.15889 A10 2.37658 -0.02499 -0.19692 0.00000 -0.19691 2.17967 A11 1.87156 0.00892 0.12662 0.00000 0.12662 1.99818 A12 2.03368 0.01611 0.07164 0.00000 0.07165 2.10533 D1 -3.12390 -0.00056 -0.00961 0.00000 -0.00961 -3.13351 D2 0.01154 -0.00038 -0.01360 0.00000 -0.01360 -0.00206 D3 0.00101 0.00002 0.00107 0.00000 0.00107 0.00209 D4 3.13646 0.00019 -0.00292 0.00000 -0.00292 3.13354 D5 0.42164 -0.00071 -0.04870 0.00000 -0.04870 0.37294 D6 -2.78090 0.00112 0.01591 0.00000 0.01590 -2.76500 D7 -2.72568 -0.00052 -0.05254 0.00000 -0.05254 -2.77822 D8 0.35496 0.00131 0.01206 0.00000 0.01206 0.36703 D9 3.07453 0.00267 0.07907 0.00000 0.07908 -3.12958 D10 -0.00200 0.00106 0.01015 0.00000 0.01015 0.00815 D11 0.00430 -0.00151 0.00138 0.00000 0.00138 0.00569 D12 -3.07222 -0.00312 -0.06754 0.00000 -0.06754 -3.13977 Item Value Threshold Converged? Maximum Force 0.147767 0.000450 NO RMS Force 0.037409 0.000300 NO Maximum Displacement 0.712240 0.001800 NO RMS Displacement 0.306361 0.001200 NO Predicted change in Energy=-1.368396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.633814 1.290003 0.085663 2 1 0 -3.827428 0.251794 0.316191 3 1 0 -4.535792 1.880506 0.014866 4 6 0 -2.411058 1.792646 -0.087063 5 1 0 -2.270339 2.856542 -0.312370 6 6 0 -1.067314 -0.297985 -0.119545 7 1 0 -0.136758 -0.840146 -0.032788 8 1 0 -1.911970 -0.942866 -0.316847 9 6 0 -1.161686 1.025664 0.010403 10 1 0 -0.270547 1.632201 0.208772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080975 0.000000 3 H 1.080403 1.801466 0.000000 4 C 1.333273 2.131418 2.128991 0.000000 5 H 2.114601 3.099085 2.488374 1.096558 0.000000 6 C 3.025019 2.847868 4.098076 2.485446 3.381641 7 H 4.096457 3.864604 5.172593 3.479509 4.277363 8 H 2.848239 2.344553 3.868579 2.790146 3.816275 9 C 2.487359 2.792590 3.480713 1.469249 2.164580 10 H 3.382872 3.816866 4.276865 2.166806 2.402034 6 7 8 9 10 6 C 0.000000 7 H 1.080462 0.000000 8 H 1.080853 1.800727 0.000000 9 C 1.333357 2.129223 2.131931 0.000000 10 H 2.113823 2.487720 3.098631 1.096069 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.511872 -0.502310 -0.054350 2 1 0 1.138505 -1.491709 -0.278387 3 1 0 2.586780 -0.471988 0.050166 4 6 0 0.730642 0.570513 0.073506 5 1 0 1.162647 1.553907 0.294298 6 6 0 -1.511180 -0.502484 0.054708 7 1 0 -2.584488 -0.476966 -0.066774 8 1 0 -1.137955 -1.490933 0.282556 9 6 0 -0.731519 0.571881 -0.070626 10 1 0 -1.164378 1.552083 -0.301287 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8725475 5.8078361 4.5880381 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6889510540 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000122 -0.000106 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001694 -0.005911 0.003883 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467251496631E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0036 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 -0.001671473 -0.001188221 0.000505181 2 1 -0.000015224 -0.000129468 0.000145704 3 1 0.000335722 0.000296604 -0.000103631 4 6 0.001986872 0.002180978 -0.001159963 5 1 -0.000122414 -0.000948829 0.000094243 6 6 -0.000134944 -0.002274040 0.000266140 7 1 0.000216182 0.000523587 -0.000424827 8 1 -0.000167992 -0.000005592 -0.000389261 9 6 0.000397914 0.001738662 0.001428177 10 1 -0.000824644 -0.000193682 -0.000361763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274040 RMS 0.000960822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790522 RMS 0.000567788 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 9 8 10 ITU= 0 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02635 0.00001 0.01536 0.02132 0.02672 Eigenvalues --- 0.02683 0.02706 0.10145 0.13928 0.15994 Eigenvalues --- 0.16000 0.16009 0.16487 0.19360 0.21533 Eigenvalues --- 0.31012 0.33877 0.37200 0.37228 0.37230 Eigenvalues --- 0.37243 0.43807 0.53896 0.66722 RFO step: Lambda=-2.64849437D-02 EMin=-2.63450248D-02 I= 1 Eig= -2.63D-02 Dot1= 1.15D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.15D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.11D-05. Quartic linear search produced a step of -0.01491. Iteration 1 RMS(Cart)= 0.13193120 RMS(Int)= 0.03157124 Iteration 2 RMS(Cart)= 0.03174401 RMS(Int)= 0.00661560 Iteration 3 RMS(Cart)= 0.00167792 RMS(Int)= 0.00641520 Iteration 4 RMS(Cart)= 0.00000628 RMS(Int)= 0.00641519 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00641519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04275 0.00016 0.00005 -0.01271 -0.01266 2.03009 R2 2.04167 -0.00011 -0.00003 0.01511 0.01508 2.05675 R3 2.51952 0.00169 0.00003 0.07746 0.07749 2.59701 R4 2.07219 -0.00096 0.00004 -0.03969 -0.03965 2.03255 R5 2.77648 -0.00029 -0.00001 -0.04384 -0.04385 2.73263 R6 2.04178 -0.00011 -0.00002 0.01336 0.01334 2.05512 R7 2.04252 0.00021 0.00004 -0.00567 -0.00563 2.03688 R8 2.51968 0.00179 0.00004 0.08707 0.08711 2.60679 R9 2.07127 -0.00084 -0.00001 -0.01579 -0.01580 2.05547 A1 1.97075 0.00031 -0.00002 0.05121 0.05115 2.02190 A2 2.15793 0.00029 -0.00001 0.03688 0.03683 2.19476 A3 2.15449 -0.00060 0.00003 -0.08817 -0.08818 2.06631 A4 2.10607 0.00011 0.00002 0.00035 0.00017 2.10624 A5 2.18275 -0.00021 -0.00005 0.01997 0.01974 2.20248 A6 1.99433 0.00010 0.00003 -0.02062 -0.02077 1.97356 A7 1.96960 0.00040 -0.00003 0.06828 0.04944 2.01904 A8 2.15468 -0.00059 0.00003 -0.08970 -0.10747 2.04721 A9 2.15889 0.00019 0.00000 0.02318 0.00552 2.16441 A10 2.17967 0.00029 -0.00005 0.05935 0.04935 2.22902 A11 1.99818 -0.00046 0.00003 -0.06322 -0.07297 1.92521 A12 2.10533 0.00017 0.00002 0.00473 -0.00608 2.09925 D1 -3.13351 0.00014 0.00000 0.04571 0.04579 -3.08772 D2 -0.00206 0.00006 0.00000 0.00711 0.00702 0.00496 D3 0.00209 0.00006 0.00000 0.02828 0.02836 0.03045 D4 3.13354 -0.00002 0.00000 -0.01032 -0.01041 3.12313 D5 0.37294 0.00051 -0.00001 0.19753 0.19481 0.56776 D6 -2.76500 0.00003 0.00000 -0.07391 -0.07139 -2.83638 D7 -2.77822 0.00044 -0.00001 0.16120 0.15867 -2.61955 D8 0.36703 -0.00004 0.00000 -0.11024 -0.10754 0.25949 D9 -3.12958 -0.00068 0.00002 -0.35980 -0.35842 2.79519 D10 0.00815 -0.00018 0.00000 -0.07285 -0.06882 -0.06067 D11 0.00569 0.00005 0.00000 0.01000 0.00597 0.01166 D12 -3.13977 0.00055 -0.00002 0.29695 0.29557 -2.84420 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.299916 0.001800 NO RMS Displacement 0.147948 0.001200 NO Predicted change in Energy=-5.723040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700772 1.310089 0.109117 2 1 0 -3.986136 0.328092 0.438236 3 1 0 -4.517724 2.006668 -0.069622 4 6 0 -2.412720 1.752595 -0.074589 5 1 0 -2.217838 2.771021 -0.360418 6 6 0 -1.028882 -0.373175 -0.053238 7 1 0 -0.008470 -0.730416 -0.170890 8 1 0 -1.800470 -1.040327 -0.401619 9 6 0 -1.207122 0.981839 0.133994 10 1 0 -0.346570 1.641975 0.216311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074277 0.000000 3 H 1.088384 1.832518 0.000000 4 C 1.374277 2.183538 2.120287 0.000000 5 H 2.133982 3.119716 2.440957 1.075578 0.000000 6 C 3.162078 3.078745 4.223262 2.536605 3.375492 7 H 4.227903 4.160925 5.275913 3.457606 4.144550 8 H 3.065364 2.712021 4.096079 2.877883 3.834354 9 C 2.515286 2.871040 3.471573 1.446043 2.113567 10 H 3.372286 3.875820 4.196818 2.089459 2.260312 6 7 8 9 10 6 C 0.000000 7 H 1.087522 0.000000 8 H 1.077873 1.833179 0.000000 9 C 1.379452 2.112235 2.174419 0.000000 10 H 2.144536 2.427442 3.112942 1.087706 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.577862 -0.500346 -0.052949 2 1 0 1.308597 -1.488288 -0.377812 3 1 0 2.634909 -0.339315 0.150280 4 6 0 0.714805 0.558482 0.097561 5 1 0 1.081166 1.528997 0.381723 6 6 0 -1.583067 -0.513780 0.031193 7 1 0 -2.640536 -0.275919 0.119990 8 1 0 -1.290137 -1.484129 0.397831 9 6 0 -0.710413 0.539727 -0.146249 10 1 0 -1.089117 1.554153 -0.249347 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2320257 5.4399676 4.4030441 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1529760089 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001307 0.003923 0.000044 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.586962785877E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0045 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 0.039862321 0.023294451 -0.008121429 2 1 0.002433187 0.000409801 -0.000922881 3 1 0.000006620 -0.005832562 0.001163407 4 6 -0.054189891 -0.024120455 0.016826555 5 1 -0.002109637 0.008822873 -0.004073544 6 6 -0.000262384 0.057556807 -0.013791934 7 1 -0.004975600 -0.006195731 0.009945838 8 1 -0.000402651 -0.000367834 0.010037334 9 6 0.012170491 -0.050410083 -0.020575744 10 1 0.007467543 -0.003157266 0.009512398 ------------------------------------------------------------------- Cartesian Forces: Max 0.057556807 RMS 0.020956562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051659017 RMS 0.013662525 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 9 8 11 10 ITU= 0 0 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95744. Iteration 1 RMS(Cart)= 0.12231598 RMS(Int)= 0.02814504 Iteration 2 RMS(Cart)= 0.02770400 RMS(Int)= 0.00109083 Iteration 3 RMS(Cart)= 0.00116454 RMS(Int)= 0.00025861 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00025861 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00130 0.01212 0.00000 0.01212 2.04221 R2 2.05675 -0.00393 -0.01444 0.00000 -0.01444 2.04231 R3 2.59701 -0.04646 -0.07419 0.00000 -0.07419 2.52282 R4 2.03255 0.00905 0.03796 0.00000 0.03796 2.07051 R5 2.73263 0.01234 0.04199 0.00000 0.04199 2.77461 R6 2.05512 -0.00371 -0.01277 0.00000 -0.01277 2.04235 R7 2.03688 -0.00273 0.00539 0.00000 0.00539 2.04228 R8 2.60679 -0.05166 -0.08340 0.00000 -0.08340 2.52339 R9 2.05547 0.00471 0.01513 0.00000 0.01513 2.07060 A1 2.02190 -0.00155 -0.04897 0.00000 -0.04897 1.97293 A2 2.19476 -0.00599 -0.03526 0.00000 -0.03526 2.15950 A3 2.06631 0.00756 0.08443 0.00000 0.08443 2.15074 A4 2.10624 -0.00104 -0.00016 0.00000 -0.00016 2.10609 A5 2.20248 -0.00553 -0.01890 0.00000 -0.01889 2.18359 A6 1.97356 0.00662 0.01989 0.00000 0.01989 1.99345 A7 2.01904 -0.00306 -0.04733 0.00000 -0.04659 1.97245 A8 2.04721 0.01050 0.10290 0.00000 0.10364 2.15084 A9 2.16441 -0.00171 -0.00529 0.00000 -0.00455 2.15986 A10 2.22902 -0.00934 -0.04725 0.00000 -0.04684 2.18218 A11 1.92521 0.01272 0.06987 0.00000 0.07028 1.99549 A12 2.09925 -0.00176 0.00582 0.00000 0.00623 2.10549 D1 -3.08772 -0.00133 -0.04384 0.00000 -0.04384 -3.13157 D2 0.00496 0.00018 -0.00673 0.00000 -0.00672 -0.00176 D3 0.03045 -0.00022 -0.02715 0.00000 -0.02715 0.00329 D4 3.12313 0.00129 0.00996 0.00000 0.00997 3.13310 D5 0.56776 -0.00425 -0.18652 0.00000 -0.18644 0.38132 D6 -2.83638 0.00305 0.06835 0.00000 0.06827 -2.76812 D7 -2.61955 -0.00300 -0.15191 0.00000 -0.15183 -2.77139 D8 0.25949 0.00430 0.10296 0.00000 0.10287 0.36236 D9 2.79519 0.01466 0.34317 0.00000 0.34324 3.13843 D10 -0.06067 0.00500 0.06589 0.00000 0.06581 0.00514 D11 0.01166 -0.00376 -0.00572 0.00000 -0.00564 0.00602 D12 -2.84420 -0.01342 -0.28299 0.00000 -0.28306 -3.12726 Item Value Threshold Converged? Maximum Force 0.051659 0.000450 NO RMS Force 0.013663 0.000300 NO Maximum Displacement 0.286108 0.001800 NO RMS Displacement 0.141505 0.001200 NO Predicted change in Energy=-1.777706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636918 1.291008 0.085616 2 1 0 -3.834734 0.254550 0.319100 3 1 0 -4.535593 1.886575 0.010200 4 6 0 -2.411148 1.791406 -0.085738 5 1 0 -2.267806 2.853765 -0.312298 6 6 0 -1.065688 -0.301054 -0.117305 7 1 0 -0.130359 -0.836803 -0.038688 8 1 0 -1.906885 -0.947557 -0.323194 9 6 0 -1.163703 1.023870 0.017027 10 1 0 -0.273871 1.632600 0.212562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080690 0.000000 3 H 1.080743 1.802811 0.000000 4 C 1.335018 2.133640 2.128739 0.000000 5 H 2.115422 3.099975 2.486427 1.095665 0.000000 6 C 3.031016 2.857755 4.103927 2.487900 3.381714 7 H 4.103533 3.878332 5.179311 3.480186 4.273621 8 H 2.858551 2.360976 3.879892 2.795100 3.818433 9 C 2.488546 2.795981 3.480510 1.468261 2.162409 10 H 3.382733 3.819701 4.274076 2.163828 2.396350 6 7 8 9 10 6 C 0.000000 7 H 1.080763 0.000000 8 H 1.080726 1.802569 0.000000 9 C 1.335318 2.129086 2.134149 0.000000 10 H 2.115373 2.486298 3.100158 1.095713 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.514707 -0.502456 -0.054461 2 1 0 1.145438 -1.491983 -0.283302 3 1 0 2.589392 -0.466645 0.054051 4 6 0 0.730245 0.570018 0.074726 5 1 0 1.159657 1.552848 0.298632 6 6 0 -1.514376 -0.502775 0.053776 7 1 0 -2.588683 -0.468494 -0.059085 8 1 0 -1.145456 -1.491288 0.287673 9 6 0 -0.730481 0.570677 -0.073837 10 1 0 -1.160925 1.552776 -0.299194 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8869194 5.7904944 4.5790073 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6622368121 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000155 0.000081 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001339 -0.003767 0.000033 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467007194585E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0036 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 0.000245774 0.000016380 0.000160720 2 1 0.000100217 -0.000080322 0.000096497 3 1 0.000364708 0.000032788 -0.000075759 4 6 -0.000459181 0.000795631 -0.000371051 5 1 -0.000226465 -0.000544308 -0.000051631 6 6 0.000002580 0.000495312 -0.000358614 7 1 -0.000125219 0.000379421 0.000015251 8 1 -0.000139809 0.000094862 0.000067529 9 6 0.000790164 -0.000811039 0.000447364 10 1 -0.000552771 -0.000378726 0.000069692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811039 RMS 0.000369096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953563 RMS 0.000313184 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 9 8 11 10 12 ITU= 0 0 0 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00954 0.00009 0.01582 0.02161 0.02678 Eigenvalues --- 0.02698 0.02790 0.07030 0.14159 0.15995 Eigenvalues --- 0.16000 0.16036 0.16475 0.19578 0.21479 Eigenvalues --- 0.29921 0.34695 0.37218 0.37230 0.37237 Eigenvalues --- 0.37332 0.45902 0.53839 0.82830 RFO step: Lambda=-9.55327151D-03 EMin=-9.54086480D-03 I= 1 Eig= -9.54D-03 Dot1= -2.06D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.06D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.18D-04. Quartic linear search produced a step of -0.00048. Iteration 1 RMS(Cart)= 0.14286794 RMS(Int)= 0.01950579 Iteration 2 RMS(Cart)= 0.01988257 RMS(Int)= 0.00341134 Iteration 3 RMS(Cart)= 0.00025355 RMS(Int)= 0.00339984 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00339984 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00339984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04221 0.00008 0.00000 -0.06254 -0.06254 1.97967 R2 2.04231 -0.00028 0.00000 0.02596 0.02595 2.06826 R3 2.52282 -0.00062 0.00000 0.03981 0.03981 2.56262 R4 2.07051 -0.00055 0.00000 -0.11722 -0.11722 1.95329 R5 2.77461 0.00011 0.00000 0.01945 0.01945 2.79406 R6 2.04235 -0.00030 0.00000 0.01789 0.01789 2.06024 R7 2.04228 0.00004 0.00000 -0.04544 -0.04544 1.99684 R8 2.52339 -0.00095 0.00000 0.02206 0.02206 2.54544 R9 2.07060 -0.00065 0.00000 -0.04858 -0.04858 2.02202 A1 1.97293 0.00024 0.00000 0.10160 0.10150 2.07443 A2 2.15950 0.00001 0.00000 0.05993 0.05983 2.21933 A3 2.15074 -0.00025 0.00000 -0.16139 -0.16148 1.98925 A4 2.10609 0.00009 0.00000 -0.03942 -0.04005 2.06604 A5 2.18359 -0.00050 0.00000 0.01391 0.01324 2.19684 A6 1.99345 0.00040 0.00000 0.02616 0.02546 2.01891 A7 1.97245 0.00029 0.00000 0.13456 0.12593 2.09838 A8 2.15084 -0.00026 0.00000 -0.16373 -0.17215 1.97869 A9 2.15986 -0.00003 0.00000 0.03087 0.02251 2.18237 A10 2.18218 -0.00027 0.00000 0.09578 0.08876 2.27094 A11 1.99549 0.00013 0.00000 -0.06984 -0.07684 1.91865 A12 2.10549 0.00013 0.00000 -0.02437 -0.03172 2.07376 D1 -3.13157 0.00007 0.00000 0.00693 0.00754 -3.12403 D2 -0.00176 0.00007 0.00000 0.07953 0.07893 0.07717 D3 0.00329 0.00004 0.00000 0.03410 0.03471 0.03800 D4 3.13310 0.00004 0.00000 0.10670 0.10609 -3.04400 D5 0.38132 0.00027 0.00000 -0.06782 -0.06724 0.31408 D6 -2.76812 0.00019 0.00000 0.16208 0.16029 -2.60783 D7 -2.77139 0.00027 0.00000 0.00026 0.00205 -2.76933 D8 0.36236 0.00018 0.00000 0.23016 0.22958 0.59195 D9 3.13843 -0.00005 0.00001 0.19395 0.19359 -2.95117 D10 0.00514 0.00004 0.00000 -0.04936 -0.05073 -0.04559 D11 0.00602 -0.00011 0.00000 -0.05033 -0.04896 -0.04294 D12 -3.12726 -0.00002 -0.00001 -0.29365 -0.29329 2.86263 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.318349 0.001800 NO RMS Displacement 0.138361 0.001200 NO Predicted change in Energy=-1.870297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.683066 1.303416 0.123025 2 1 0 -3.958966 0.322120 0.364683 3 1 0 -4.467414 2.055038 -0.010173 4 6 0 -2.427586 1.775965 -0.075538 5 1 0 -2.309203 2.779246 -0.294208 6 6 0 -1.018833 -0.359882 -0.218895 7 1 0 -0.005406 -0.692483 0.006820 8 1 0 -1.800240 -1.064271 -0.317977 9 6 0 -1.188656 0.969023 -0.079062 10 1 0 -0.367336 1.560188 0.268608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.047598 0.000000 3 H 1.094477 1.844463 0.000000 4 C 1.356083 2.156985 2.059868 0.000000 5 H 2.059042 3.032048 2.294129 1.033636 0.000000 6 C 3.159368 3.074096 4.215224 2.562611 3.394827 7 H 4.185964 4.097331 5.240103 3.459331 4.177439 8 H 3.057035 2.654845 4.115660 2.918781 3.877142 9 C 2.524825 2.879238 3.454625 1.478552 2.139818 10 H 3.328842 3.800243 4.139232 2.099911 2.360871 6 7 8 9 10 6 C 0.000000 7 H 1.090232 0.000000 8 H 1.056683 1.861491 0.000000 9 C 1.346989 2.041582 2.136680 0.000000 10 H 2.085372 2.296531 3.047143 1.070008 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.564168 -0.514503 -0.064357 2 1 0 1.287146 -1.496614 -0.301377 3 1 0 2.618815 -0.295330 0.129455 4 6 0 0.746233 0.560012 0.059575 5 1 0 1.169198 1.476033 0.284095 6 6 0 -1.591691 -0.489069 0.082315 7 1 0 -2.609742 -0.233873 -0.212728 8 1 0 -1.315664 -1.499500 0.221664 9 6 0 -0.729598 0.540031 -0.027824 10 1 0 -1.084427 1.470466 -0.419363 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9942571 5.4209202 4.3968819 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4374803577 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000335 0.002685 0.004340 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.593315333559E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0045 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 0.024575404 0.029987104 -0.009906229 2 1 -0.003253117 -0.011178824 0.002203457 3 1 -0.005482083 -0.009395595 0.005543225 4 6 -0.019493519 -0.050004907 -0.003241015 5 1 0.007823119 0.030599451 -0.006050580 6 6 0.005193356 0.029474742 0.018812067 7 1 -0.003360800 -0.011899550 -0.008596778 8 1 -0.003224598 -0.007277733 -0.009217782 9 6 -0.018468476 -0.009192445 0.014450007 10 1 0.015690714 0.008887757 -0.003996371 ------------------------------------------------------------------- Cartesian Forces: Max 0.050004907 RMS 0.016749335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031876834 RMS 0.010529721 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 9 8 11 10 13 12 ITU= 0 0 0 0 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99177. Iteration 1 RMS(Cart)= 0.13097100 RMS(Int)= 0.02066526 Iteration 2 RMS(Cart)= 0.02036692 RMS(Int)= 0.00032063 Iteration 3 RMS(Cart)= 0.00029528 RMS(Int)= 0.00002759 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97967 0.01184 0.06202 0.00000 0.06202 2.04169 R2 2.06826 -0.00320 -0.02574 0.00000 -0.02574 2.04252 R3 2.56262 -0.01826 -0.03948 0.00000 -0.03948 2.52315 R4 1.95329 0.03188 0.11625 0.00000 0.11625 2.06954 R5 2.79406 -0.00898 -0.01929 0.00000 -0.01929 2.77477 R6 2.06024 -0.00127 -0.01775 0.00000 -0.01775 2.04249 R7 1.99684 0.00810 0.04506 0.00000 0.04506 2.04190 R8 2.54544 -0.01044 -0.02187 0.00000 -0.02187 2.52357 R9 2.02202 0.01566 0.04818 0.00000 0.04818 2.07020 A1 2.07443 -0.00795 -0.10067 0.00000 -0.10066 1.97377 A2 2.21933 -0.00775 -0.05934 0.00000 -0.05934 2.15999 A3 1.98925 0.01573 0.16016 0.00000 0.16016 2.14941 A4 2.06604 0.00770 0.03972 0.00000 0.03973 2.10576 A5 2.19684 -0.00738 -0.01313 0.00000 -0.01313 2.18371 A6 2.01891 -0.00023 -0.02525 0.00000 -0.02524 1.99366 A7 2.09838 -0.01114 -0.12489 0.00000 -0.12482 1.97355 A8 1.97869 0.01767 0.17073 0.00000 0.17080 2.14950 A9 2.18237 -0.00329 -0.02232 0.00000 -0.02225 2.16012 A10 2.27094 -0.01548 -0.08803 0.00000 -0.08797 2.18297 A11 1.91865 0.01042 0.07620 0.00000 0.07626 1.99491 A12 2.07376 0.00606 0.03146 0.00000 0.03152 2.10528 D1 -3.12403 0.00070 -0.00748 0.00000 -0.00748 -3.13151 D2 0.07717 -0.00142 -0.07828 0.00000 -0.07827 -0.00111 D3 0.03800 -0.00164 -0.03442 0.00000 -0.03443 0.00357 D4 -3.04400 -0.00376 -0.10522 0.00000 -0.10521 3.13397 D5 0.31408 0.00446 0.06669 0.00000 0.06669 0.38077 D6 -2.60783 -0.00245 -0.15897 0.00000 -0.15896 -2.76678 D7 -2.76933 0.00214 -0.00204 0.00000 -0.00205 -2.77138 D8 0.59195 -0.00477 -0.22770 0.00000 -0.22769 0.36425 D9 -2.95117 -0.01036 -0.19200 0.00000 -0.19200 3.14001 D10 -0.04559 -0.00281 0.05031 0.00000 0.05032 0.00473 D11 -0.04294 0.00411 0.04856 0.00000 0.04856 0.00561 D12 2.86263 0.01166 0.29087 0.00000 0.29088 -3.12967 Item Value Threshold Converged? Maximum Force 0.031877 0.000450 NO RMS Force 0.010530 0.000300 NO Maximum Displacement 0.315540 0.001800 NO RMS Displacement 0.137190 0.001200 NO Predicted change in Energy=-1.572476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.637337 1.291097 0.086121 2 1 0 -3.835816 0.255001 0.319390 3 1 0 -4.535203 1.888062 0.010500 4 6 0 -2.411328 1.791317 -0.085391 5 1 0 -2.268205 2.853252 -0.311606 6 6 0 -1.065269 -0.301529 -0.118493 7 1 0 -0.129046 -0.835734 -0.038948 8 1 0 -1.905990 -0.948582 -0.323561 9 6 0 -1.163916 1.023409 0.016192 10 1 0 -0.274594 1.632069 0.213078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080418 0.000000 3 H 1.080856 1.803176 0.000000 4 C 1.335191 2.133841 2.128238 0.000000 5 H 2.114956 3.099431 2.484879 1.095155 0.000000 6 C 3.032137 2.859614 4.105044 2.488569 3.381862 7 H 4.104529 3.880496 5.180321 3.480282 4.273051 8 H 2.860343 2.363519 3.882127 2.796272 3.819069 9 C 2.488847 2.796682 3.480407 1.468346 2.162229 10 H 3.382369 3.819675 4.273097 2.163348 2.396052 6 7 8 9 10 6 C 0.000000 7 H 1.080841 0.000000 8 H 1.080528 1.803128 0.000000 9 C 1.335414 2.128475 2.134210 0.000000 10 H 2.115161 2.484904 3.099869 1.095501 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.515137 -0.502577 -0.054532 2 1 0 1.146626 -1.492076 -0.283429 3 1 0 2.589817 -0.465261 0.054648 4 6 0 0.730413 0.569929 0.074593 5 1 0 1.159789 1.552210 0.298482 6 6 0 -1.515057 -0.502643 0.054002 7 1 0 -2.589229 -0.466480 -0.060292 8 1 0 -1.147001 -1.491453 0.287097 9 6 0 -0.730450 0.570427 -0.073448 10 1 0 -1.160264 1.552245 -0.300201 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8963307 5.7869883 4.5772567 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6596192717 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000022 0.000047 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000332 -0.002663 -0.004293 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.466998752818E-01 A.U. after 7 cycles NFock= 6 Conv=0.75D-08 -V/T= 1.0036 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 0.000436936 0.000269607 0.000085490 2 1 0.000083569 -0.000167227 0.000109337 3 1 0.000338883 -0.000050688 -0.000032143 4 6 -0.000616515 0.000370571 -0.000392839 5 1 -0.000161931 -0.000306022 -0.000095217 6 6 0.000055587 0.000726427 -0.000199381 7 1 -0.000180051 0.000304126 -0.000057031 8 1 -0.000161951 0.000050070 -0.000011879 9 6 0.000633705 -0.000882103 0.000579332 10 1 -0.000428231 -0.000314763 0.000014331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882103 RMS 0.000354141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066245 RMS 0.000325056 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 9 8 11 10 13 12 14 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02153 0.00049 0.02032 0.02363 0.02659 Eigenvalues --- 0.02680 0.02754 0.09826 0.12566 0.15998 Eigenvalues --- 0.16019 0.16088 0.16314 0.19664 0.21211 Eigenvalues --- 0.26293 0.33210 0.37201 0.37230 0.37230 Eigenvalues --- 0.37314 0.47989 0.53582 0.82490 RFO step: Lambda=-2.15345000D-02 EMin=-2.15334002D-02 I= 1 Eig= -2.15D-02 Dot1= 9.23D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.23D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.79D-04. Quartic linear search produced a step of -0.00435. Iteration 1 RMS(Cart)= 0.08225741 RMS(Int)= 0.01845090 Iteration 2 RMS(Cart)= 0.01769910 RMS(Int)= 0.00608578 Iteration 3 RMS(Cart)= 0.00048684 RMS(Int)= 0.00606636 Iteration 4 RMS(Cart)= 0.00000285 RMS(Int)= 0.00606636 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00606636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04169 0.00017 0.00000 -0.01930 -0.01930 2.02239 R2 2.04252 -0.00031 0.00000 -0.00667 -0.00667 2.03585 R3 2.52315 -0.00079 0.00000 0.03870 0.03870 2.56184 R4 2.06954 -0.00030 0.00000 -0.12285 -0.12284 1.94670 R5 2.77477 0.00001 0.00000 0.04386 0.04386 2.81863 R6 2.04249 -0.00031 0.00000 -0.01333 -0.01333 2.02917 R7 2.04190 0.00010 0.00000 -0.01359 -0.01359 2.02832 R8 2.52357 -0.00107 0.00000 0.00550 0.00550 2.52906 R9 2.07020 -0.00052 0.00000 -0.09311 -0.09310 1.97709 A1 1.97377 0.00018 0.00000 0.03347 0.03334 2.00710 A2 2.15999 -0.00005 0.00000 0.01338 0.01325 2.17324 A3 2.14941 -0.00013 0.00001 -0.04670 -0.04683 2.10259 A4 2.10576 0.00016 0.00000 -0.07624 -0.08215 2.02362 A5 2.18371 -0.00056 0.00000 -0.01724 -0.02419 2.15952 A6 1.99366 0.00040 0.00000 0.09147 0.08311 2.07677 A7 1.97355 0.00021 0.00000 0.04471 0.02760 2.00115 A8 2.14950 -0.00013 0.00001 -0.05404 -0.07023 2.07926 A9 2.16012 -0.00008 0.00000 0.00739 -0.00873 2.15139 A10 2.18297 -0.00041 0.00000 0.04068 0.03784 2.22082 A11 1.99491 0.00023 0.00000 0.00079 -0.00219 1.99273 A12 2.10528 0.00019 0.00000 -0.04221 -0.04492 2.06037 D1 -3.13151 0.00008 0.00000 0.12175 0.11645 -3.01506 D2 -0.00111 0.00005 0.00000 -0.11079 -0.10549 -0.10659 D3 0.00357 0.00003 0.00000 0.15373 0.14842 0.15199 D4 3.13397 0.00001 0.00000 -0.07881 -0.07351 3.06046 D5 0.38077 0.00031 0.00000 0.09846 0.10374 0.48451 D6 -2.76678 0.00016 -0.00001 -0.04405 -0.04040 -2.80718 D7 -2.77138 0.00028 0.00000 -0.12183 -0.12549 -2.89687 D8 0.36425 0.00014 -0.00001 -0.26434 -0.26963 0.09463 D9 3.14001 -0.00013 -0.00001 -0.28302 -0.27968 2.86034 D10 0.00473 0.00002 0.00000 -0.13224 -0.13078 -0.12605 D11 0.00561 -0.00008 0.00000 0.07189 0.07044 0.07605 D12 -3.12967 0.00007 0.00001 0.22268 0.21933 -2.91034 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.177713 0.001800 NO RMS Displacement 0.085602 0.001200 NO Predicted change in Energy=-3.933731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.661331 1.316799 0.079965 2 1 0 -3.888530 0.300720 0.327552 3 1 0 -4.516817 1.964998 -0.012850 4 6 0 -2.411028 1.793146 -0.138373 5 1 0 -2.331293 2.813726 -0.253544 6 6 0 -1.043078 -0.339404 -0.024451 7 1 0 -0.061181 -0.765264 -0.111299 8 1 0 -1.841285 -0.988238 -0.330941 9 6 0 -1.171136 0.989687 0.066234 10 1 0 -0.301026 1.562190 0.164989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070204 0.000000 3 H 1.077326 1.811198 0.000000 4 C 1.355668 2.151147 2.116515 0.000000 5 H 2.030030 3.012949 2.356860 1.030149 0.000000 6 C 3.099865 2.937731 4.168605 2.536146 3.413827 7 H 4.163250 3.997188 5.226539 3.473899 4.240615 8 H 2.965570 2.507237 3.997656 2.845661 3.834192 9 C 2.511625 2.815527 3.485837 1.491557 2.185255 10 H 3.370326 3.806300 4.238723 2.144173 2.421466 6 7 8 9 10 6 C 0.000000 7 H 1.073788 0.000000 8 H 1.073339 1.807410 0.000000 9 C 1.338322 2.084076 2.125802 0.000000 10 H 2.050021 2.356035 3.020435 1.046233 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.544608 -0.503914 -0.056748 2 1 0 1.195835 -1.491571 -0.276357 3 1 0 2.613032 -0.410542 0.045155 4 6 0 0.740650 0.573614 0.117661 5 1 0 1.217907 1.481979 0.208801 6 6 0 -1.554479 -0.500344 0.012622 7 1 0 -2.612795 -0.332543 0.082125 8 1 0 -1.230653 -1.464956 0.354264 9 6 0 -0.734322 0.550886 -0.102982 10 1 0 -1.162068 1.496186 -0.237312 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5671615 5.5591242 4.4701712 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5796658269 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001389 0.000632 0.002667 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.579127248982E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0044 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 0.021416484 0.006092087 -0.008840720 2 1 -0.000622346 -0.003541738 0.000359209 3 1 -0.003266904 -0.001066461 0.000409324 4 6 -0.018364666 -0.046846402 0.032458801 5 1 0.013029582 0.030838638 -0.011904725 6 6 -0.003787568 0.011490401 -0.022728788 7 1 0.002701872 -0.008293420 0.009977712 8 1 -0.003471913 -0.004953262 0.008023357 9 6 -0.027005416 -0.001642335 -0.015929735 10 1 0.019370875 0.017922492 0.008175565 ------------------------------------------------------------------- Cartesian Forces: Max 0.046846402 RMS 0.016467659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032891670 RMS 0.010414203 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 9 8 11 10 13 12 15 14 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99585. Iteration 1 RMS(Cart)= 0.07554966 RMS(Int)= 0.01864920 Iteration 2 RMS(Cart)= 0.01818588 RMS(Int)= 0.00035405 Iteration 3 RMS(Cart)= 0.00047802 RMS(Int)= 0.00002477 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02239 0.00358 0.01922 0.00000 0.01922 2.04161 R2 2.03585 0.00192 0.00664 0.00000 0.00664 2.04249 R3 2.56184 -0.01799 -0.03853 0.00000 -0.03853 2.52331 R4 1.94670 0.03289 0.12233 0.00000 0.12233 2.06903 R5 2.81863 -0.01967 -0.04368 0.00000 -0.04368 2.77495 R6 2.02917 0.00495 0.01327 0.00000 0.01327 2.04244 R7 2.02832 0.00329 0.01353 0.00000 0.01353 2.04185 R8 2.52906 0.00163 -0.00547 0.00000 -0.00547 2.52359 R9 1.97709 0.02669 0.09272 0.00000 0.09272 2.06981 A1 2.00710 -0.00183 -0.03320 0.00000 -0.03320 1.97391 A2 2.17324 -0.00220 -0.01320 0.00000 -0.01319 2.16005 A3 2.10259 0.00403 0.04663 0.00000 0.04663 2.14922 A4 2.02362 0.01238 0.08181 0.00000 0.08184 2.10545 A5 2.15952 -0.00294 0.02409 0.00000 0.02412 2.18364 A6 2.07677 -0.00822 -0.08276 0.00000 -0.08273 1.99404 A7 2.00115 -0.00426 -0.02748 0.00000 -0.02741 1.97373 A8 2.07926 0.00853 0.06994 0.00000 0.07001 2.14927 A9 2.15139 0.00142 0.00869 0.00000 0.00876 2.16015 A10 2.22082 -0.00992 -0.03769 0.00000 -0.03767 2.18314 A11 1.99273 0.00130 0.00218 0.00000 0.00219 1.99492 A12 2.06037 0.00922 0.04473 0.00000 0.04474 2.10511 D1 -3.01506 -0.00292 -0.11596 0.00000 -0.11594 -3.13101 D2 -0.10659 0.00217 0.10505 0.00000 0.10503 -0.00156 D3 0.15199 -0.00247 -0.14780 0.00000 -0.14779 0.00421 D4 3.06046 0.00263 0.07321 0.00000 0.07319 3.13365 D5 0.48451 -0.00659 -0.10331 0.00000 -0.10333 0.38117 D6 -2.80718 -0.00081 0.04023 0.00000 0.04021 -2.76697 D7 -2.89687 0.00124 0.12497 0.00000 0.12498 -2.77189 D8 0.09463 0.00702 0.26851 0.00000 0.26853 0.36316 D9 2.86034 0.01266 0.27851 0.00000 0.27851 3.13885 D10 -0.12605 0.00736 0.13024 0.00000 0.13025 0.00419 D11 0.07605 -0.00568 -0.07015 0.00000 -0.07015 0.00590 D12 -2.91034 -0.01097 -0.21842 0.00000 -0.21842 -3.12876 Item Value Threshold Converged? Maximum Force 0.032892 0.000450 NO RMS Force 0.010414 0.000300 NO Maximum Displacement 0.177847 0.001800 NO RMS Displacement 0.085232 0.001200 NO Predicted change in Energy=-1.582557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.637473 1.291201 0.086009 2 1 0 -3.836171 0.255052 0.318658 3 1 0 -4.535124 1.888475 0.010494 4 6 0 -2.411299 1.791375 -0.085121 5 1 0 -2.268351 2.853300 -0.310185 6 6 0 -1.065183 -0.301674 -0.118563 7 1 0 -0.128734 -0.835539 -0.039794 8 1 0 -1.905690 -0.948644 -0.324608 9 6 0 -1.163951 1.023209 0.016696 10 1 0 -0.274727 1.631605 0.213698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080375 0.000000 3 H 1.080841 1.803211 0.000000 4 C 1.335276 2.133913 2.128193 0.000000 5 H 2.114620 3.099097 2.484348 1.094885 0.000000 6 C 3.032453 2.859979 4.105350 2.488774 3.382040 7 H 4.104887 3.881103 5.180642 3.480349 4.273009 8 H 2.860871 2.364198 3.882713 2.796551 3.819229 9 C 2.488962 2.796785 3.480450 1.468442 2.162356 10 H 3.382342 3.819660 4.272968 2.163275 2.396149 6 7 8 9 10 6 C 0.000000 7 H 1.080811 0.000000 8 H 1.080499 1.803187 0.000000 9 C 1.335426 2.128335 2.134214 0.000000 10 H 2.114896 2.484426 3.099597 1.095297 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.515279 -0.502591 -0.054539 2 1 0 1.146853 -1.492089 -0.283382 3 1 0 2.589940 -0.465032 0.054592 4 6 0 0.730466 0.569934 0.074770 5 1 0 1.160075 1.551941 0.298087 6 6 0 -1.515237 -0.502622 0.053824 7 1 0 -2.589440 -0.465907 -0.059725 8 1 0 -1.147423 -1.491387 0.287345 9 6 0 -0.730465 0.570351 -0.073559 10 1 0 -1.160259 1.552047 -0.299890 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8993649 5.7858807 4.5767036 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6589862825 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000003 0.000015 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001388 -0.000629 -0.002653 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.466996855438E-01 A.U. after 7 cycles NFock= 6 Conv=0.98D-08 -V/T= 1.0036 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 0.000535180 0.000300314 0.000050594 2 1 0.000081564 -0.000180506 0.000109727 3 1 0.000324952 -0.000055869 -0.000030666 4 6 -0.000693389 0.000179865 -0.000253490 5 1 -0.000105322 -0.000195757 -0.000151706 6 6 0.000045694 0.000773029 -0.000293070 7 1 -0.000178784 0.000274160 -0.000013387 8 1 -0.000173283 0.000036123 0.000023174 9 6 0.000517554 -0.000885605 0.000503427 10 1 -0.000354165 -0.000245754 0.000055396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885605 RMS 0.000342011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001068726 RMS 0.000325731 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 9 8 11 10 13 12 15 14 16 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.01809 0.02539 0.02672 0.02676 Eigenvalues --- 0.02808 0.04701 0.10454 0.14204 0.15998 Eigenvalues --- 0.16020 0.16100 0.16380 0.20755 0.21581 Eigenvalues --- 0.31281 0.33967 0.37200 0.37230 0.37255 Eigenvalues --- 0.37276 0.49905 0.54776 0.85577 RFO step: Lambda=-4.73656224D-04 EMin= 2.60887555D-05 Quartic linear search produced a step of 0.00287. Iteration 1 RMS(Cart)= 0.10913261 RMS(Int)= 0.09881889 Iteration 2 RMS(Cart)= 0.11044665 RMS(Int)= 0.02936485 Iteration 3 RMS(Cart)= 0.04764006 RMS(Int)= 0.00086797 Iteration 4 RMS(Cart)= 0.00118573 RMS(Int)= 0.00016164 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00016164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04161 0.00018 0.00000 0.00243 0.00243 2.04405 R2 2.04249 -0.00030 0.00000 -0.00121 -0.00121 2.04128 R3 2.52331 -0.00087 0.00000 -0.00226 -0.00226 2.52104 R4 2.06903 -0.00017 0.00000 0.00430 0.00429 2.07333 R5 2.77495 -0.00008 0.00000 -0.00019 -0.00019 2.77476 R6 2.04244 -0.00029 0.00000 -0.00079 -0.00079 2.04164 R7 2.04185 0.00011 0.00000 0.00183 0.00183 2.04368 R8 2.52359 -0.00107 0.00000 -0.00094 -0.00094 2.52265 R9 2.06981 -0.00041 0.00000 0.00191 0.00191 2.07172 A1 1.97391 0.00017 0.00000 0.00446 0.00446 1.97836 A2 2.16005 -0.00006 0.00000 -0.00111 -0.00112 2.15893 A3 2.14922 -0.00012 0.00000 -0.00338 -0.00339 2.14583 A4 2.10545 0.00021 0.00000 0.01713 0.01712 2.12258 A5 2.18364 -0.00058 0.00000 -0.01633 -0.01633 2.16730 A6 1.99404 0.00037 0.00000 -0.00084 -0.00084 1.99320 A7 1.97373 0.00019 0.00000 0.00742 0.00742 1.98115 A8 2.14927 -0.00011 0.00000 -0.00398 -0.00398 2.14529 A9 2.16015 -0.00008 0.00000 -0.00343 -0.00343 2.15672 A10 2.18314 -0.00046 0.00000 -0.01571 -0.01618 2.16696 A11 1.99492 0.00023 0.00000 -0.00057 -0.00104 1.99388 A12 2.10511 0.00023 0.00000 0.01595 0.01545 2.12056 D1 -3.13101 0.00006 0.00000 0.01043 0.01044 -3.12056 D2 -0.00156 0.00006 0.00000 0.00610 0.00609 0.00452 D3 0.00421 0.00002 0.00000 0.00347 0.00348 0.00769 D4 3.13365 0.00002 0.00000 -0.00086 -0.00087 3.13278 D5 0.38117 0.00028 0.00000 0.51067 0.51050 0.89168 D6 -2.76697 0.00016 0.00000 0.45343 0.45357 -2.31340 D7 -2.77189 0.00028 0.00000 0.50670 0.50656 -2.26533 D8 0.36316 0.00016 0.00000 0.44946 0.44962 0.81278 D9 3.13885 -0.00008 0.00000 -0.02698 -0.02711 3.11174 D10 0.00419 0.00005 0.00000 0.03371 0.03385 0.03804 D11 0.00590 -0.00010 0.00000 -0.02803 -0.02816 -0.02226 D12 -3.12876 0.00003 0.00000 0.03266 0.03280 -3.09596 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.703167 0.001800 NO RMS Displacement 0.259882 0.001200 NO Predicted change in Energy=-4.575262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.650290 1.333344 0.183335 2 1 0 -3.849369 0.399062 0.690758 3 1 0 -4.541095 1.911393 -0.014550 4 6 0 -2.427598 1.745827 -0.155259 5 1 0 -2.262997 2.709894 -0.652489 6 6 0 -1.023370 -0.294623 -0.217441 7 1 0 -0.100124 -0.825893 -0.036841 8 1 0 -1.783420 -0.899631 -0.692688 9 6 0 -1.198409 0.987660 0.109885 10 1 0 -0.390032 1.581327 0.552572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081662 0.000000 3 H 1.080200 1.806401 0.000000 4 C 1.334078 2.133297 2.124637 0.000000 5 H 2.125576 3.108188 2.496858 1.097158 0.000000 6 C 3.116345 3.048327 4.157169 2.477733 3.279187 7 H 4.161065 4.010830 5.216843 3.470576 4.190326 8 H 3.039539 2.805115 3.995809 2.775292 3.641467 9 C 2.477218 2.776950 3.470204 1.468340 2.163482 10 H 3.290458 3.658396 4.202606 2.163275 2.496765 6 7 8 9 10 6 C 0.000000 7 H 1.080392 0.000000 8 H 1.081467 1.808053 0.000000 9 C 1.334927 2.125261 2.132658 0.000000 10 H 2.124436 2.495229 3.106020 1.096306 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.554921 -0.466113 -0.109430 2 1 0 1.263452 -1.371397 -0.624698 3 1 0 2.603338 -0.439337 0.149289 4 6 0 0.712968 0.530279 0.170004 5 1 0 1.049936 1.442712 0.677621 6 6 0 -1.553557 -0.469042 0.111857 7 1 0 -2.606002 -0.438788 -0.130406 8 1 0 -1.252681 -1.377636 0.615345 9 6 0 -0.713468 0.527006 -0.178265 10 1 0 -1.063229 1.451663 -0.652148 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8902626 5.4916181 4.6083433 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5416127230 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000402 0.004816 -0.000567 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465786714938E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0036 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 0.001047752 0.000945511 -0.000191233 2 1 0.000390540 0.000211048 -0.000606818 3 1 -0.000252833 -0.000199881 0.000147488 4 6 -0.002442414 0.000930425 0.000530639 5 1 -0.000518779 -0.001474054 0.000536025 6 6 -0.000281759 0.002185509 0.001352447 7 1 -0.000268282 -0.000290536 -0.000177794 8 1 0.000057788 0.000196086 0.000689533 9 6 0.003525017 -0.001243993 -0.003402790 10 1 -0.001257031 -0.001260116 0.001122502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525017 RMS 0.001290112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530242 RMS 0.000834362 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -1.21D-04 DEPred=-4.58D-04 R= 2.64D-01 Trust test= 2.64D-01 RLast= 9.64D-01 DXMaxT set to 7.14D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.01867 0.02472 0.02669 0.02688 Eigenvalues --- 0.02938 0.04903 0.10569 0.13814 0.15992 Eigenvalues --- 0.16016 0.16092 0.16424 0.18351 0.21561 Eigenvalues --- 0.31427 0.33968 0.37199 0.37230 0.37255 Eigenvalues --- 0.37280 0.50096 0.54817 0.79426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-4.85475148D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55215 0.44785 Iteration 1 RMS(Cart)= 0.09501952 RMS(Int)= 0.00361225 Iteration 2 RMS(Cart)= 0.00533113 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00001243 RMS(Int)= 0.00001802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04405 -0.00054 -0.00109 0.00061 -0.00048 2.04356 R2 2.04128 0.00007 0.00054 -0.00098 -0.00043 2.04085 R3 2.52104 -0.00155 0.00101 -0.00135 -0.00033 2.52071 R4 2.07333 -0.00162 -0.00192 -0.00204 -0.00397 2.06936 R5 2.77476 0.00162 0.00009 0.00198 0.00207 2.77683 R6 2.04164 -0.00012 0.00035 -0.00098 -0.00063 2.04102 R7 2.04368 -0.00045 -0.00082 0.00053 -0.00029 2.04338 R8 2.52265 -0.00253 0.00042 -0.00184 -0.00142 2.52123 R9 2.07172 -0.00116 -0.00085 -0.00258 -0.00344 2.06828 A1 1.97836 -0.00001 -0.00200 0.00056 -0.00144 1.97693 A2 2.15893 -0.00069 0.00050 -0.00191 -0.00142 2.15751 A3 2.14583 0.00070 0.00152 0.00140 0.00291 2.14874 A4 2.12258 -0.00021 -0.00767 0.00196 -0.00572 2.11686 A5 2.16730 -0.00012 0.00732 -0.00367 0.00364 2.17094 A6 1.99320 0.00033 0.00038 0.00180 0.00216 1.99536 A7 1.98115 -0.00020 -0.00332 -0.00012 -0.00345 1.97771 A8 2.14529 0.00065 0.00178 0.00150 0.00328 2.14857 A9 2.15672 -0.00045 0.00154 -0.00138 0.00015 2.15687 A10 2.16696 -0.00037 0.00725 -0.00344 0.00379 2.17075 A11 1.99388 0.00047 0.00046 0.00104 0.00150 1.99538 A12 2.12056 -0.00002 -0.00692 0.00316 -0.00377 2.11679 D1 -3.12056 -0.00041 -0.00468 -0.00866 -0.01334 -3.13390 D2 0.00452 -0.00028 -0.00273 -0.00139 -0.00412 0.00040 D3 0.00769 -0.00008 -0.00156 -0.00392 -0.00548 0.00221 D4 3.13278 0.00005 0.00039 0.00335 0.00374 3.13652 D5 0.89168 -0.00085 -0.22863 0.03861 -0.18999 0.70169 D6 -2.31340 0.00054 -0.20313 0.05214 -0.15103 -2.46443 D7 -2.26533 -0.00074 -0.22686 0.04541 -0.18141 -2.44674 D8 0.81278 0.00065 -0.20136 0.05893 -0.14246 0.67032 D9 3.11174 0.00076 0.01214 0.00167 0.01384 3.12558 D10 0.03804 -0.00074 -0.01516 -0.01270 -0.02790 0.01014 D11 -0.02226 0.00029 0.01261 0.00350 0.01614 -0.00612 D12 -3.09596 -0.00122 -0.01469 -0.01087 -0.02560 -3.12155 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.247821 0.001800 NO RMS Displacement 0.094429 0.001200 NO Predicted change in Energy=-1.113651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640178 1.313254 0.149684 2 1 0 -3.832581 0.331227 0.559617 3 1 0 -4.537385 1.893864 -0.006026 4 6 0 -2.418815 1.769649 -0.131864 5 1 0 -2.267263 2.774486 -0.539895 6 6 0 -1.045675 -0.295548 -0.181900 7 1 0 -0.120335 -0.833138 -0.036049 8 1 0 -1.845311 -0.915589 -0.563168 9 6 0 -1.179904 1.006887 0.074360 10 1 0 -0.339258 1.603268 0.442525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081407 0.000000 3 H 1.079970 1.805142 0.000000 4 C 1.333902 2.132121 2.125936 0.000000 5 H 2.120287 3.103009 2.492783 1.095059 0.000000 6 C 3.070772 2.951192 4.125106 2.480536 3.323484 7 H 4.126838 3.935903 5.191125 3.473715 4.228252 8 H 2.949143 2.600852 3.930737 2.779466 3.714194 9 C 2.480419 2.780050 3.473596 1.469433 2.164270 10 H 3.326551 3.719557 4.232011 2.163831 2.460509 6 7 8 9 10 6 C 0.000000 7 H 1.080060 0.000000 8 H 1.081312 1.805602 0.000000 9 C 1.334175 2.126163 2.131929 0.000000 10 H 2.120008 2.492597 3.102299 1.094488 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.532789 -0.483600 -0.093875 2 1 0 1.199575 -1.425888 -0.506793 3 1 0 2.592770 -0.458768 0.111447 4 6 0 0.721686 0.550227 0.135491 5 1 0 1.101678 1.490437 0.548730 6 6 0 -1.532218 -0.484796 0.094200 7 1 0 -2.593962 -0.458110 -0.102054 8 1 0 -1.196468 -1.427068 0.504845 9 6 0 -0.721929 0.549220 -0.138754 10 1 0 -1.105564 1.493089 -0.538550 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3478205 5.6421458 4.6087536 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6208039857 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000333 -0.002969 0.000385 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464723123842E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0035 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 0.000203619 -0.000001244 -0.000072703 2 1 0.000185353 0.000235231 -0.000017302 3 1 -0.000178004 0.000036207 0.000143056 4 6 -0.000572697 0.000219245 -0.000512958 5 1 -0.000123918 -0.000429449 0.000319699 6 6 -0.000117214 0.000570641 0.000070760 7 1 -0.000007555 -0.000161844 0.000005944 8 1 0.000072981 0.000148265 0.000210698 9 6 0.000788040 -0.000308836 -0.000501628 10 1 -0.000250606 -0.000308217 0.000354434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788040 RMS 0.000306875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604223 RMS 0.000239845 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -1.06D-04 DEPred=-1.11D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 1.2000D+00 1.0146D+00 Trust test= 9.55D-01 RLast= 3.38D-01 DXMaxT set to 1.01D+00 ITU= 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.01935 0.02420 0.02612 0.02703 Eigenvalues --- 0.02794 0.04619 0.10304 0.13677 0.15984 Eigenvalues --- 0.16015 0.16067 0.16273 0.18053 0.21559 Eigenvalues --- 0.30903 0.33256 0.37199 0.37230 0.37251 Eigenvalues --- 0.37272 0.49844 0.54698 0.77563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-4.91969668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31347 -0.08188 -0.23158 Iteration 1 RMS(Cart)= 0.04473173 RMS(Int)= 0.00086724 Iteration 2 RMS(Cart)= 0.00128438 RMS(Int)= 0.00001264 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 -0.00025 0.00041 -0.00060 -0.00019 2.04337 R2 2.04085 0.00015 -0.00042 0.00050 0.00008 2.04093 R3 2.52071 -0.00027 -0.00063 0.00004 -0.00059 2.52012 R4 2.06936 -0.00053 -0.00025 -0.00143 -0.00168 2.06768 R5 2.77683 0.00046 0.00060 0.00064 0.00124 2.77807 R6 2.04102 0.00007 -0.00038 0.00039 0.00001 2.04103 R7 2.04338 -0.00021 0.00033 -0.00041 -0.00008 2.04331 R8 2.52123 -0.00060 -0.00066 -0.00023 -0.00090 2.52033 R9 2.06828 -0.00024 -0.00064 -0.00049 -0.00113 2.06715 A1 1.97693 0.00001 0.00058 -0.00009 0.00048 1.97741 A2 2.15751 -0.00027 -0.00070 -0.00175 -0.00247 2.15504 A3 2.14874 0.00026 0.00013 0.00180 0.00192 2.15066 A4 2.11686 0.00002 0.00217 0.00143 0.00359 2.12045 A5 2.17094 -0.00017 -0.00264 -0.00130 -0.00396 2.16698 A6 1.99536 0.00015 0.00048 -0.00019 0.00028 1.99565 A7 1.97771 -0.00004 0.00064 -0.00048 0.00015 1.97786 A8 2.14857 0.00024 0.00011 0.00175 0.00185 2.15042 A9 2.15687 -0.00019 -0.00075 -0.00124 -0.00199 2.15488 A10 2.17075 -0.00026 -0.00256 -0.00187 -0.00446 2.16629 A11 1.99538 0.00024 0.00023 0.00048 0.00067 1.99605 A12 2.11679 0.00003 0.00240 0.00156 0.00392 2.12071 D1 -3.13390 0.00018 -0.00176 0.00842 0.00667 -3.12723 D2 0.00040 -0.00003 0.00012 -0.00257 -0.00245 -0.00205 D3 0.00221 -0.00001 -0.00091 -0.00074 -0.00165 0.00057 D4 3.13652 -0.00022 0.00097 -0.01173 -0.01077 3.12575 D5 0.70169 0.00001 0.05867 0.02588 0.08454 0.78623 D6 -2.46443 0.00031 0.05769 0.03406 0.09176 -2.37268 D7 -2.44674 -0.00019 0.06044 0.01558 0.07602 -2.37072 D8 0.67032 0.00012 0.05947 0.02376 0.08324 0.75356 D9 3.12558 0.00020 -0.00194 0.00472 0.00277 3.12835 D10 0.01014 -0.00013 -0.00091 -0.00399 -0.00489 0.00525 D11 -0.00612 0.00004 -0.00146 0.00133 -0.00014 -0.00626 D12 -3.12155 -0.00029 -0.00043 -0.00738 -0.00780 -3.12935 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.116364 0.001800 NO RMS Displacement 0.044806 0.001200 NO Predicted change in Energy=-1.051898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.641314 1.321096 0.163511 2 1 0 -3.829470 0.358563 0.618869 3 1 0 -4.539146 1.898018 -0.002298 4 6 0 -2.421879 1.761046 -0.149356 5 1 0 -2.267565 2.747202 -0.597567 6 6 0 -1.037318 -0.293219 -0.198932 7 1 0 -0.117565 -0.834195 -0.031759 8 1 0 -1.821930 -0.903852 -0.623972 9 6 0 -1.185114 1.001569 0.084686 10 1 0 -0.365404 1.592131 0.504102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081306 0.000000 3 H 1.080015 1.805383 0.000000 4 C 1.333591 2.130362 2.126783 0.000000 5 H 2.121368 3.102395 2.497106 1.094170 0.000000 6 C 3.085154 2.981565 4.135575 2.477796 3.304024 7 H 4.135241 3.952748 5.197713 3.472602 4.215333 8 H 2.980048 2.677417 3.952242 2.772522 3.678244 9 C 2.478150 2.773341 3.472854 1.470091 2.164348 10 H 3.304701 3.678941 4.215462 2.164400 2.483158 6 7 8 9 10 6 C 0.000000 7 H 1.080067 0.000000 8 H 1.081271 1.805665 0.000000 9 C 1.333701 2.126793 2.130343 0.000000 10 H 2.121384 2.497124 3.102249 1.093891 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.539200 -0.477330 -0.102222 2 1 0 1.216641 -1.401864 -0.560933 3 1 0 2.596374 -0.455684 0.117661 4 6 0 0.718596 0.542241 0.153805 5 1 0 1.082675 1.468987 0.607452 6 6 0 -1.539119 -0.477374 0.103023 7 1 0 -2.595956 -0.456942 -0.118839 8 1 0 -1.215252 -1.402715 0.559094 9 6 0 -0.718863 0.542315 -0.154218 10 1 0 -1.083372 1.469103 -0.606761 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5328540 5.5898962 4.6180192 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6083891518 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000091 0.001009 0.000114 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464546154288E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0035 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 0.000247610 0.000217942 0.000320969 2 1 0.000024843 0.000018714 -0.000219437 3 1 -0.000083264 -0.000065331 -0.000127315 4 6 -0.000516573 0.000323092 0.000071679 5 1 -0.000111191 -0.000182876 -0.000020704 6 6 -0.000019768 0.000315277 0.000200265 7 1 -0.000001702 -0.000063842 -0.000045585 8 1 0.000067699 0.000053544 0.000063990 9 6 0.000438312 -0.000491625 -0.000344481 10 1 -0.000045965 -0.000124895 0.000100617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516573 RMS 0.000219764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525903 RMS 0.000144215 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -1.77D-05 DEPred=-1.05D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.7064D+00 5.0756D-01 Trust test= 1.68D+00 RLast= 1.69D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.01944 0.02353 0.02535 0.02688 Eigenvalues --- 0.03213 0.04474 0.10007 0.13470 0.15826 Eigenvalues --- 0.16009 0.16034 0.16164 0.17712 0.21588 Eigenvalues --- 0.29976 0.32381 0.37200 0.37230 0.37246 Eigenvalues --- 0.37269 0.49652 0.54550 0.76303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.65737458D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90381 0.45515 -0.18917 -0.16980 Iteration 1 RMS(Cart)= 0.00802994 RMS(Int)= 0.00003618 Iteration 2 RMS(Cart)= 0.00003846 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04337 -0.00011 0.00026 -0.00049 -0.00023 2.04314 R2 2.04093 0.00005 -0.00037 0.00047 0.00010 2.04103 R3 2.52012 -0.00024 -0.00045 0.00007 -0.00038 2.51974 R4 2.06768 -0.00017 -0.00053 -0.00038 -0.00091 2.06677 R5 2.77807 0.00053 0.00059 0.00090 0.00149 2.77956 R6 2.04103 0.00002 -0.00036 0.00039 0.00003 2.04107 R7 2.04331 -0.00010 0.00021 -0.00040 -0.00019 2.04312 R8 2.52033 -0.00034 -0.00058 0.00002 -0.00057 2.51976 R9 2.06715 -0.00006 -0.00080 0.00027 -0.00053 2.06662 A1 1.97741 -0.00002 0.00019 -0.00020 -0.00001 1.97740 A2 2.15504 -0.00006 -0.00046 -0.00034 -0.00080 2.15424 A3 2.15066 0.00008 0.00028 0.00058 0.00086 2.15153 A4 2.12045 -0.00008 0.00051 0.00005 0.00056 2.12101 A5 2.16698 -0.00001 -0.00109 -0.00015 -0.00123 2.16575 A6 1.99565 0.00009 0.00061 0.00008 0.00069 1.99634 A7 1.97786 -0.00005 0.00001 -0.00035 -0.00034 1.97752 A8 2.15042 0.00010 0.00032 0.00066 0.00098 2.15141 A9 2.15488 -0.00005 -0.00034 -0.00031 -0.00065 2.15424 A10 2.16629 0.00007 -0.00096 0.00010 -0.00091 2.16538 A11 1.99605 0.00004 0.00030 0.00014 0.00038 1.99643 A12 2.12071 -0.00011 0.00089 -0.00025 0.00058 2.12129 D1 -3.12723 -0.00020 -0.00366 -0.00133 -0.00499 -3.13222 D2 -0.00205 -0.00012 -0.00021 -0.00322 -0.00343 -0.00548 D3 0.00057 0.00008 -0.00122 0.00300 0.00178 0.00235 D4 3.12575 0.00017 0.00223 0.00111 0.00334 3.12909 D5 0.78623 -0.00010 0.01035 0.00382 0.01417 0.80040 D6 -2.37268 0.00000 0.01397 0.00329 0.01727 -2.35540 D7 -2.37072 -0.00002 0.01358 0.00206 0.01563 -2.35509 D8 0.75356 0.00008 0.01720 0.00152 0.01873 0.77229 D9 3.12835 0.00003 0.00010 0.00000 0.00009 3.12844 D10 0.00525 -0.00008 -0.00380 0.00057 -0.00322 0.00203 D11 -0.00626 0.00004 0.00103 -0.00006 0.00096 -0.00530 D12 -3.12935 -0.00008 -0.00287 0.00050 -0.00236 -3.13171 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.021688 0.001800 NO RMS Displacement 0.008030 0.001200 NO Predicted change in Energy=-2.130507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640962 1.323384 0.167698 2 1 0 -3.827668 0.363194 0.628279 3 1 0 -4.539877 1.897283 -0.002998 4 6 0 -2.422341 1.760476 -0.151432 5 1 0 -2.268444 2.741873 -0.608961 6 6 0 -1.036115 -0.292465 -0.201510 7 1 0 -0.117667 -0.834967 -0.032014 8 1 0 -1.818482 -0.900574 -0.633991 9 6 0 -1.185512 1.000831 0.086632 10 1 0 -0.369635 1.589326 0.515578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081183 0.000000 3 H 1.080068 1.805320 0.000000 4 C 1.333391 2.129622 2.127137 0.000000 5 H 2.121112 3.101621 2.497986 1.093690 0.000000 6 C 3.087476 2.985164 4.136514 2.477639 3.300281 7 H 4.136661 3.954198 5.198266 3.473054 4.213370 8 H 2.984983 2.688356 3.953751 2.771046 3.670219 9 C 2.477871 2.771452 3.473244 1.470877 2.165137 10 H 3.300504 3.670708 4.213631 2.165132 2.489664 6 7 8 9 10 6 C 0.000000 7 H 1.080085 0.000000 8 H 1.081173 1.805395 0.000000 9 C 1.333401 2.127093 2.129622 0.000000 10 H 2.121214 2.498108 3.101656 1.093608 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.540268 -0.475860 -0.104555 2 1 0 1.218253 -1.397798 -0.568552 3 1 0 2.596316 -0.457397 0.121208 4 6 0 0.718463 0.541164 0.156656 5 1 0 1.079644 1.463856 0.619629 6 6 0 -1.540122 -0.476069 0.104489 7 1 0 -2.596321 -0.457541 -0.120644 8 1 0 -1.217810 -1.397891 0.568486 9 6 0 -0.718639 0.541224 -0.156737 10 1 0 -1.079900 1.464023 -0.619242 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5629764 5.5807220 4.6199171 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6070125956 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000143 0.000033 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464532955333E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 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 0.000056513 -0.000015991 -0.000071329 2 1 -0.000027855 0.000015404 0.000000006 3 1 -0.000006139 0.000011801 0.000019861 4 6 -0.000087716 0.000034393 0.000101005 5 1 0.000001836 0.000012315 -0.000007145 6 6 0.000021278 0.000068829 0.000036918 7 1 -0.000003878 -0.000012753 -0.000003611 8 1 0.000020906 -0.000028069 0.000020405 9 6 -0.000007549 -0.000096411 -0.000124106 10 1 0.000032605 0.000010482 0.000027996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124106 RMS 0.000046369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115029 RMS 0.000037569 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -1.32D-06 DEPred=-2.13D-06 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 1.7064D+00 1.0272D-01 Trust test= 6.20D-01 RLast= 3.42D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.01954 0.02161 0.02518 0.02697 Eigenvalues --- 0.03903 0.04489 0.10039 0.13764 0.15962 Eigenvalues --- 0.16007 0.16096 0.16268 0.18143 0.21526 Eigenvalues --- 0.29435 0.32030 0.37202 0.37230 0.37248 Eigenvalues --- 0.37274 0.49004 0.54472 0.76154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.49481709D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80350 0.11921 0.07487 -0.03601 0.03844 Iteration 1 RMS(Cart)= 0.01478268 RMS(Int)= 0.00009130 Iteration 2 RMS(Cart)= 0.00013451 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04314 -0.00001 -0.00003 -0.00009 -0.00012 2.04302 R2 2.04103 0.00001 0.00002 0.00008 0.00011 2.04114 R3 2.51974 -0.00004 0.00021 -0.00010 0.00011 2.51985 R4 2.06677 0.00001 0.00015 -0.00002 0.00013 2.06691 R5 2.77956 0.00008 -0.00039 0.00022 -0.00017 2.77939 R6 2.04107 0.00000 0.00002 0.00006 0.00008 2.04115 R7 2.04312 -0.00001 -0.00003 -0.00008 -0.00011 2.04301 R8 2.51976 -0.00003 0.00022 -0.00011 0.00011 2.51987 R9 2.06662 0.00004 0.00013 0.00013 0.00025 2.06687 A1 1.97740 -0.00002 -0.00020 -0.00003 -0.00023 1.97717 A2 2.15424 0.00004 0.00039 0.00016 0.00055 2.15479 A3 2.15153 -0.00002 -0.00020 -0.00013 -0.00032 2.15120 A4 2.12101 -0.00003 -0.00103 0.00003 -0.00101 2.12001 A5 2.16575 0.00007 0.00117 0.00003 0.00119 2.16694 A6 1.99634 -0.00003 -0.00013 -0.00005 -0.00018 1.99616 A7 1.97752 -0.00003 -0.00022 -0.00006 -0.00028 1.97724 A8 2.15141 -0.00001 -0.00019 -0.00006 -0.00025 2.15116 A9 2.15424 0.00004 0.00041 0.00012 0.00053 2.15477 A10 2.16538 0.00012 0.00114 0.00029 0.00141 2.16679 A11 1.99643 -0.00005 -0.00009 -0.00012 -0.00022 1.99621 A12 2.12129 -0.00007 -0.00100 -0.00017 -0.00118 2.12011 D1 -3.13222 0.00000 0.00010 0.00002 0.00011 -3.13211 D2 -0.00548 0.00001 0.00064 0.00007 0.00071 -0.00477 D3 0.00235 -0.00002 -0.00034 -0.00029 -0.00063 0.00172 D4 3.12909 -0.00001 0.00020 -0.00023 -0.00003 3.12906 D5 0.80040 -0.00003 -0.02848 0.00028 -0.02820 0.77220 D6 -2.35540 -0.00001 -0.02755 0.00014 -0.02742 -2.38282 D7 -2.35509 -0.00002 -0.02798 0.00033 -0.02765 -2.38274 D8 0.77229 0.00000 -0.02705 0.00019 -0.02686 0.74543 D9 3.12844 0.00001 0.00078 -0.00012 0.00066 3.12910 D10 0.00203 -0.00001 -0.00022 0.00004 -0.00019 0.00184 D11 -0.00530 0.00000 0.00087 -0.00044 0.00042 -0.00487 D12 -3.13171 -0.00003 -0.00013 -0.00029 -0.00042 -3.13213 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.037920 0.001800 NO RMS Displacement 0.014775 0.001200 NO Predicted change in Energy=-9.839320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640410 1.320328 0.162215 2 1 0 -3.827821 0.353579 0.608409 3 1 0 -4.539335 1.896116 -0.002314 4 6 0 -2.421373 1.763412 -0.147150 5 1 0 -2.268446 2.751742 -0.590013 6 6 0 -1.038918 -0.293177 -0.196169 7 1 0 -0.119057 -0.835087 -0.032254 8 1 0 -1.826578 -0.904637 -0.613924 9 6 0 -1.183505 1.002901 0.082027 10 1 0 -0.361261 1.593184 0.496456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081118 0.000000 3 H 1.080124 1.805174 0.000000 4 C 1.333447 2.129928 2.127051 0.000000 5 H 2.120632 3.101460 2.496882 1.093760 0.000000 6 C 3.082141 2.973822 4.133219 2.478537 3.307323 7 H 4.133226 3.946937 5.196077 3.473623 4.218568 8 H 2.973692 2.661237 3.946813 2.773111 3.683060 9 C 2.478623 2.773284 3.473692 1.470788 2.164990 10 H 3.307413 3.683231 4.218629 2.165010 2.481940 6 7 8 9 10 6 C 0.000000 7 H 1.080129 0.000000 8 H 1.081116 1.805217 0.000000 9 C 1.333460 2.127042 2.129928 0.000000 10 H 2.120685 2.496937 3.101485 1.093741 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.537733 -0.478368 -0.101678 2 1 0 1.211376 -1.406043 -0.550817 3 1 0 2.595453 -0.458418 0.116259 4 6 0 0.719663 0.543851 0.151129 5 1 0 1.086816 1.471713 0.598992 6 6 0 -1.537691 -0.478427 0.101698 7 1 0 -2.595420 -0.458547 -0.116234 8 1 0 -1.211182 -1.406100 0.550724 9 6 0 -0.719727 0.543883 -0.151151 10 1 0 -1.086905 1.471766 -0.598907 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4967198 5.5994554 4.6172006 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6128163422 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000383 0.000018 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464523157380E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0035 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 0.000000913 0.000006892 -0.000003112 2 1 -0.000011243 -0.000003528 0.000009875 3 1 -0.000000599 -0.000004943 0.000002979 4 6 0.000029038 -0.000003826 -0.000008682 5 1 -0.000002979 0.000006374 -0.000000194 6 6 0.000016359 0.000017771 0.000022730 7 1 -0.000007306 -0.000004398 -0.000008877 8 1 0.000005004 -0.000013252 -0.000012213 9 6 -0.000039271 -0.000000293 -0.000005362 10 1 0.000010084 -0.000000796 0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039271 RMS 0.000012374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023504 RMS 0.000009001 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -9.80D-07 DEPred=-9.84D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 5.52D-02 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00093 0.01916 0.02319 0.02541 0.02700 Eigenvalues --- 0.04299 0.04544 0.10049 0.13747 0.15982 Eigenvalues --- 0.16009 0.16118 0.16275 0.18254 0.21226 Eigenvalues --- 0.29991 0.31904 0.37184 0.37231 0.37249 Eigenvalues --- 0.37276 0.47805 0.54445 0.76402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.10591601D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84666 0.15193 0.00574 -0.00766 0.00332 Iteration 1 RMS(Cart)= 0.00301105 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 0.00001 0.00002 0.00000 0.00002 2.04304 R2 2.04114 0.00000 -0.00001 0.00002 0.00000 2.04114 R3 2.51985 0.00001 -0.00002 0.00000 -0.00002 2.51983 R4 2.06691 0.00001 -0.00001 0.00001 -0.00001 2.06690 R5 2.77939 -0.00001 0.00002 -0.00005 -0.00003 2.77935 R6 2.04115 -0.00001 -0.00001 0.00000 -0.00001 2.04114 R7 2.04301 0.00001 0.00002 0.00000 0.00002 2.04303 R8 2.51987 0.00000 -0.00002 -0.00002 -0.00003 2.51984 R9 2.06687 0.00001 -0.00003 0.00004 0.00001 2.06689 A1 1.97717 -0.00001 0.00004 -0.00008 -0.00004 1.97713 A2 2.15479 0.00001 -0.00009 0.00008 -0.00001 2.15478 A3 2.15120 0.00000 0.00005 0.00000 0.00005 2.15125 A4 2.12001 -0.00001 0.00019 -0.00002 0.00016 2.12017 A5 2.16694 0.00000 -0.00021 0.00006 -0.00016 2.16678 A6 1.99616 0.00000 0.00002 -0.00003 -0.00001 1.99615 A7 1.97724 -0.00002 0.00006 -0.00012 -0.00006 1.97718 A8 2.15116 0.00000 0.00003 0.00003 0.00006 2.15122 A9 2.15477 0.00001 -0.00009 0.00009 0.00000 2.15477 A10 2.16679 0.00002 -0.00025 0.00016 -0.00009 2.16670 A11 1.99621 0.00000 0.00003 -0.00005 -0.00002 1.99619 A12 2.12011 -0.00002 0.00021 -0.00011 0.00011 2.12021 D1 -3.13211 0.00001 0.00006 -0.00005 0.00002 -3.13209 D2 -0.00477 0.00000 -0.00010 0.00007 -0.00003 -0.00479 D3 0.00172 0.00000 0.00011 -0.00012 -0.00001 0.00170 D4 3.12906 0.00000 -0.00006 0.00000 -0.00006 3.12900 D5 0.77220 0.00001 0.00530 0.00026 0.00556 0.77775 D6 -2.38282 0.00001 0.00508 0.00044 0.00552 -2.37729 D7 -2.38274 0.00001 0.00515 0.00037 0.00552 -2.37722 D8 0.74543 0.00000 0.00493 0.00056 0.00548 0.75091 D9 3.12910 -0.00001 -0.00014 -0.00003 -0.00016 3.12894 D10 0.00184 0.00000 0.00010 -0.00023 -0.00012 0.00172 D11 -0.00487 0.00001 -0.00012 0.00025 0.00013 -0.00474 D12 -3.13213 0.00001 0.00012 0.00005 0.00017 -3.13196 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007781 0.001800 NO RMS Displacement 0.003012 0.001200 NO Predicted change in Energy=-6.499054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640603 1.320997 0.163320 2 1 0 -3.828066 0.355604 0.612445 3 1 0 -4.539464 1.896551 -0.002374 4 6 0 -2.421603 1.762797 -0.147983 5 1 0 -2.268431 2.749754 -0.593806 6 6 0 -1.038274 -0.293093 -0.197223 7 1 0 -0.118605 -0.834990 -0.032208 8 1 0 -1.824689 -0.904073 -0.618042 9 6 0 -1.183980 1.002430 0.082878 10 1 0 -0.362990 1.592381 0.500275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.080124 1.805161 0.000000 4 C 1.333438 2.129925 2.127069 0.000000 5 H 2.120717 3.101524 2.497065 1.093757 0.000000 6 C 3.083407 2.976459 4.134107 2.478450 3.305978 7 H 4.134124 3.948821 5.196749 3.473572 4.217527 8 H 2.976408 2.667283 3.948739 2.772987 3.680753 9 C 2.478498 2.773088 3.473614 1.470771 2.164966 10 H 3.306045 3.680889 4.217595 2.164987 2.483391 6 7 8 9 10 6 C 0.000000 7 H 1.080126 0.000000 8 H 1.081126 1.805186 0.000000 9 C 1.333442 2.127059 2.129918 0.000000 10 H 2.120737 2.497077 3.101529 1.093748 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538326 -0.477867 -0.102222 2 1 0 1.213017 -1.404463 -0.554363 3 1 0 2.595736 -0.458073 0.117231 4 6 0 0.719441 0.543283 0.152210 5 1 0 1.085372 1.470153 0.603108 6 6 0 -1.538296 -0.477912 0.102213 7 1 0 -2.595723 -0.458130 -0.117167 8 1 0 -1.212909 -1.404472 0.554368 9 6 0 -0.719478 0.543296 -0.152226 10 1 0 -1.085451 1.470189 -0.603025 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5122165 5.5951220 4.6174008 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6110163518 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000085 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522477908E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0035 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 0.000008466 0.000010561 -0.000005873 2 1 -0.000005311 -0.000002462 0.000003175 3 1 0.000002319 -0.000003255 0.000002521 4 6 -0.000013708 0.000000967 -0.000004550 5 1 -0.000003750 0.000007342 0.000000538 6 6 0.000014937 0.000020028 0.000002394 7 1 -0.000006528 -0.000002329 -0.000001547 8 1 0.000000082 -0.000009036 0.000000942 9 6 -0.000004152 -0.000021422 -0.000000472 10 1 0.000007644 -0.000000394 0.000002872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021422 RMS 0.000007892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017540 RMS 0.000006034 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -6.79D-08 DEPred=-6.50D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.11D-02 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00091 0.01956 0.02331 0.02543 0.02724 Eigenvalues --- 0.04430 0.04555 0.09957 0.13723 0.15413 Eigenvalues --- 0.15984 0.16009 0.16160 0.17821 0.20789 Eigenvalues --- 0.29954 0.31914 0.37059 0.37228 0.37249 Eigenvalues --- 0.37271 0.46921 0.54393 0.76419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.15721574D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10072 -0.07561 -0.02468 0.00309 -0.00352 Iteration 1 RMS(Cart)= 0.00013941 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R2 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R3 2.51983 -0.00001 0.00000 -0.00002 -0.00002 2.51981 R4 2.06690 0.00001 0.00000 0.00001 0.00001 2.06691 R5 2.77935 0.00002 0.00000 0.00003 0.00003 2.77939 R6 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R7 2.04303 0.00000 0.00000 0.00001 0.00001 2.04304 R8 2.51984 -0.00001 0.00000 -0.00002 -0.00002 2.51982 R9 2.06689 0.00001 0.00000 0.00002 0.00002 2.06691 A1 1.97713 0.00000 -0.00001 -0.00003 -0.00004 1.97710 A2 2.15478 0.00001 0.00000 0.00002 0.00003 2.15481 A3 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A4 2.12017 -0.00001 0.00000 -0.00002 -0.00001 2.12016 A5 2.16678 0.00000 0.00000 -0.00001 -0.00001 2.16677 A6 1.99615 0.00000 0.00000 0.00003 0.00002 1.99617 A7 1.97718 -0.00001 -0.00001 -0.00006 -0.00007 1.97711 A8 2.15122 0.00000 0.00001 0.00002 0.00003 2.15125 A9 2.15477 0.00001 0.00001 0.00003 0.00004 2.15481 A10 2.16670 0.00001 0.00001 0.00004 0.00005 2.16675 A11 1.99619 0.00000 -0.00001 0.00000 -0.00001 1.99618 A12 2.12021 -0.00001 -0.00001 -0.00004 -0.00004 2.12017 D1 -3.13209 0.00000 0.00003 0.00003 0.00006 -3.13203 D2 -0.00479 0.00000 0.00000 -0.00007 -0.00007 -0.00486 D3 0.00170 0.00000 -0.00002 0.00008 0.00005 0.00176 D4 3.12900 0.00000 -0.00004 -0.00003 -0.00007 3.12893 D5 0.77775 0.00000 0.00016 0.00017 0.00032 0.77808 D6 -2.37729 0.00000 0.00020 0.00006 0.00025 -2.37704 D7 -2.37722 0.00000 0.00014 0.00007 0.00021 -2.37701 D8 0.75091 0.00000 0.00018 -0.00004 0.00014 0.75105 D9 3.12894 0.00000 0.00001 -0.00002 -0.00001 3.12893 D10 0.00172 0.00000 -0.00004 0.00010 0.00006 0.00178 D11 -0.00474 0.00000 0.00002 -0.00016 -0.00013 -0.00488 D12 -3.13196 0.00000 -0.00002 -0.00003 -0.00006 -3.13202 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.625271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0801 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,9) 1.3334 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.46 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2574 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4769 -DE/DX = 0.0 ! ! A5 A(1,4,9) 124.1476 -DE/DX = 0.0 ! ! A6 A(5,4,9) 114.3709 -DE/DX = 0.0 ! ! A7 A(7,6,8) 113.2838 -DE/DX = 0.0 ! ! A8 A(7,6,9) 123.2558 -DE/DX = 0.0 ! ! A9 A(8,6,9) 123.4591 -DE/DX = 0.0 ! ! A10 A(4,9,6) 124.143 -DE/DX = 0.0 ! ! A11 A(4,9,10) 114.3732 -DE/DX = 0.0 ! ! A12 A(6,9,10) 121.4792 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4557 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) -0.2746 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0977 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) 179.2787 -DE/DX = 0.0 ! ! D5 D(1,4,9,6) 44.562 -DE/DX = 0.0 ! ! D6 D(1,4,9,10) -136.209 -DE/DX = 0.0 ! ! D7 D(5,4,9,6) -136.2047 -DE/DX = 0.0 ! ! D8 D(5,4,9,10) 43.0243 -DE/DX = 0.0 ! ! D9 D(7,6,9,4) 179.275 -DE/DX = 0.0 ! ! D10 D(7,6,9,10) 0.0985 -DE/DX = 0.0 ! ! D11 D(8,6,9,4) -0.2718 -DE/DX = 0.0 ! ! D12 D(8,6,9,10) -179.4483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640603 1.320997 0.163320 2 1 0 -3.828066 0.355604 0.612445 3 1 0 -4.539464 1.896551 -0.002374 4 6 0 -2.421603 1.762797 -0.147983 5 1 0 -2.268431 2.749754 -0.593806 6 6 0 -1.038274 -0.293093 -0.197223 7 1 0 -0.118605 -0.834990 -0.032208 8 1 0 -1.824689 -0.904073 -0.618042 9 6 0 -1.183980 1.002430 0.082878 10 1 0 -0.362990 1.592381 0.500275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.080124 1.805161 0.000000 4 C 1.333438 2.129925 2.127069 0.000000 5 H 2.120717 3.101524 2.497065 1.093757 0.000000 6 C 3.083407 2.976459 4.134107 2.478450 3.305978 7 H 4.134124 3.948821 5.196749 3.473572 4.217527 8 H 2.976408 2.667283 3.948739 2.772987 3.680753 9 C 2.478498 2.773088 3.473614 1.470771 2.164966 10 H 3.306045 3.680889 4.217595 2.164987 2.483391 6 7 8 9 10 6 C 0.000000 7 H 1.080126 0.000000 8 H 1.081126 1.805186 0.000000 9 C 1.333442 2.127059 2.129918 0.000000 10 H 2.120737 2.497077 3.101529 1.093748 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538326 -0.477867 -0.102222 2 1 0 1.213017 -1.404463 -0.554363 3 1 0 2.595736 -0.458073 0.117231 4 6 0 0.719441 0.543283 0.152210 5 1 0 1.085372 1.470153 0.603108 6 6 0 -1.538296 -0.477912 0.102213 7 1 0 -2.595723 -0.458130 -0.117167 8 1 0 -1.212909 -1.404472 0.554368 9 6 0 -0.719478 0.543296 -0.152226 10 1 0 -1.085451 1.470189 -0.603025 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5122165 5.5951220 4.6174008 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94200 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47185 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19575 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94200 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36780 0.47759 0.37311 0.22777 -0.04133 2 1PX -0.11686 -0.02856 0.10599 0.12950 -0.34816 3 1PY 0.10338 0.09707 -0.13105 -0.29624 -0.14091 4 1PZ 0.02203 0.02764 -0.01882 -0.11761 -0.09463 5 2 H 1S 0.14537 0.17416 0.22756 0.26516 0.14755 6 3 H 1S 0.12215 0.21094 0.22884 0.17465 -0.25331 7 4 C 1S 0.50839 0.32406 -0.28405 -0.30964 0.00226 8 1PX -0.05422 0.22631 0.23242 -0.14597 -0.29118 9 1PY -0.08925 -0.10314 -0.23134 -0.13394 -0.30504 10 1PZ -0.03969 -0.01369 -0.01214 -0.12953 -0.11789 11 5 H 1S 0.18136 0.13800 -0.19875 -0.27754 -0.26568 12 6 C 1S 0.36781 -0.47757 0.37313 -0.22776 -0.04135 13 1PX 0.11685 -0.02855 -0.10599 0.12945 0.34820 14 1PY 0.10339 -0.09707 -0.13105 0.29624 -0.14086 15 1PZ -0.02203 0.02764 0.01883 -0.11762 0.09460 16 7 H 1S 0.12215 -0.21093 0.22885 -0.17463 -0.25333 17 8 H 1S 0.14538 -0.17415 0.22756 -0.26516 0.14754 18 9 C 1S 0.50839 -0.32405 -0.28404 0.30965 0.00227 19 1PX 0.05422 0.22629 -0.23242 -0.14599 0.29118 20 1PY -0.08926 0.10314 -0.23135 0.13397 -0.30504 21 1PZ 0.03970 -0.01370 0.01213 -0.12953 0.11785 22 10 H 1S 0.18136 -0.13800 -0.19875 0.27757 -0.26566 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47185 -0.43499 -0.41334 1 1 C 1S -0.01895 -0.01253 0.01538 -0.00805 0.04584 2 1PX -0.15650 0.44841 0.19214 0.31090 -0.14285 3 1PY 0.40275 -0.07132 0.38443 0.11574 -0.06703 4 1PZ 0.16558 0.15129 0.08607 0.12724 0.42741 5 2 H 1S -0.27098 -0.09260 -0.31052 -0.21706 -0.04656 6 3 H 1S -0.09530 0.32547 0.17133 0.27261 -0.01833 7 4 C 1S 0.00868 -0.05361 -0.08176 0.05076 -0.02543 8 1PX 0.31051 -0.04393 0.06036 -0.40073 -0.08560 9 1PY -0.30637 0.24125 -0.20675 -0.14840 -0.32680 10 1PZ -0.00026 0.24778 -0.25005 -0.11125 0.38976 11 5 H 1S -0.11294 0.17832 -0.25738 -0.23391 -0.14546 12 6 C 1S -0.01897 0.01252 -0.01537 -0.00804 -0.04586 13 1PX 0.15621 0.44849 0.19220 -0.31085 -0.14293 14 1PY 0.40273 0.07158 -0.38442 0.11565 0.06707 15 1PZ -0.16569 0.15116 0.08607 -0.12736 0.42737 16 7 H 1S -0.09511 -0.32551 -0.17137 0.27258 0.01842 17 8 H 1S -0.27104 0.09243 0.31055 -0.21704 0.04648 18 9 C 1S 0.00866 0.05360 0.08175 0.05076 0.02545 19 1PX -0.31048 -0.04410 0.06028 0.40078 -0.08546 20 1PY -0.30625 -0.24144 0.20678 -0.14848 0.32672 21 1PZ 0.00010 0.24776 -0.25005 0.11105 0.38982 22 10 H 1S -0.11284 -0.17839 0.25741 -0.23391 0.14538 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19575 1 1 C 1S 0.02269 -0.02398 0.03302 0.00370 -0.08194 2 1PX 0.07058 -0.07672 -0.10635 0.13603 0.01770 3 1PY 0.23474 -0.23118 -0.13207 0.00091 -0.29752 4 1PZ -0.49376 0.48057 0.40995 0.03068 -0.09041 5 2 H 1S -0.00856 -0.00157 0.00259 0.09532 -0.25140 6 3 H 1S -0.01038 0.00734 -0.01032 -0.21662 0.08772 7 4 C 1S -0.00547 0.00903 -0.00687 -0.27188 -0.03596 8 1PX 0.07224 0.08606 0.09146 0.57614 0.04530 9 1PY 0.11065 0.16869 0.21616 0.02104 -0.35065 10 1PZ -0.41745 -0.41343 -0.49320 0.12135 -0.20124 11 5 H 1S -0.06054 0.04695 -0.06010 -0.05921 0.39827 12 6 C 1S 0.02268 0.02397 0.03303 -0.00367 -0.08192 13 1PX -0.07056 -0.07671 0.10634 0.13605 -0.01765 14 1PY 0.23474 0.23119 -0.13206 -0.00087 -0.29749 15 1PZ 0.49376 0.48059 -0.40994 0.03067 0.09040 16 7 H 1S -0.01038 -0.00734 -0.01033 0.21661 0.08773 17 8 H 1S -0.00857 0.00159 0.00258 -0.09530 -0.25140 18 9 C 1S -0.00547 -0.00903 -0.00688 0.27186 -0.03595 19 1PX -0.07223 0.08605 -0.09144 0.57616 -0.04521 20 1PY 0.11062 -0.16867 0.21612 -0.02099 -0.35063 21 1PZ 0.41747 -0.41346 0.49321 0.12131 0.20122 22 10 H 1S -0.06054 -0.04696 -0.06008 0.05917 0.39825 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07949 0.19040 -0.09232 0.17707 0.40766 2 1PX -0.07983 -0.22649 0.44258 0.37049 0.11962 3 1PY -0.18253 0.36084 -0.12692 0.07856 0.09175 4 1PZ -0.10778 0.11592 0.04465 0.10386 0.05650 5 2 H 1S -0.30251 0.13355 0.13403 0.08355 -0.15149 6 3 H 1S 0.04512 0.02352 -0.34987 -0.45931 -0.39328 7 4 C 1S -0.24516 -0.39079 0.26654 0.04305 -0.23171 8 1PX 0.04802 -0.15163 0.17607 -0.22222 -0.20518 9 1PY -0.29874 0.22513 -0.14662 -0.12024 0.03916 10 1PZ -0.07868 0.03268 -0.04451 -0.08820 -0.00866 11 5 H 1S 0.43702 0.15053 -0.10886 0.14919 0.18346 12 6 C 1S -0.07947 -0.19046 -0.09218 -0.17809 0.40731 13 1PX -0.07974 -0.22683 -0.44240 0.37074 -0.11878 14 1PY 0.18257 -0.36100 -0.12660 -0.07861 0.09156 15 1PZ -0.10778 0.11591 -0.04474 0.10389 -0.05623 16 7 H 1S -0.04505 -0.02381 -0.34985 0.46022 -0.39226 17 8 H 1S 0.30250 -0.13348 0.13420 -0.08300 -0.15173 18 9 C 1S 0.24510 0.39102 0.26628 -0.04261 -0.23181 19 1PX 0.04805 -0.15178 -0.17590 -0.22264 0.20466 20 1PY 0.29880 -0.22527 -0.14638 0.12008 0.03948 21 1PZ -0.07867 0.03273 0.04447 -0.08814 0.00843 22 10 H 1S -0.43701 -0.15062 -0.10884 -0.14947 0.18309 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20128 0.37796 2 1PX 0.07849 -0.06690 3 1PY 0.30197 -0.14906 4 1PZ 0.14614 -0.06873 5 2 H 1S 0.42486 -0.40847 6 3 H 1S 0.02429 -0.16857 7 4 C 1S -0.17931 0.01335 8 1PX -0.11243 -0.02085 9 1PY -0.15710 0.28342 10 1PZ -0.10936 0.08055 11 5 H 1S 0.27970 -0.20745 12 6 C 1S -0.20119 -0.37792 13 1PX -0.07870 -0.06693 14 1PY 0.30196 0.14907 15 1PZ -0.14618 -0.06875 16 7 H 1S 0.02406 0.16852 17 8 H 1S 0.42486 0.40847 18 9 C 1S -0.17926 -0.01339 19 1PX 0.11254 -0.02081 20 1PY -0.15716 -0.28344 21 1PZ 0.10938 0.08055 22 10 H 1S 0.27975 0.20750 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05134 0.04586 1.06592 4 1PZ -0.00989 0.02896 0.02952 1.04955 5 2 H 1S 0.55357 -0.27018 -0.68629 -0.34062 0.84622 6 3 H 1S 0.55680 0.79037 0.04336 0.17565 -0.00048 7 4 C 1S 0.32541 -0.32346 0.38967 0.09257 0.00428 8 1PX 0.30036 -0.11395 0.39576 -0.05574 -0.01144 9 1PY -0.39594 0.40494 -0.19126 -0.40213 0.01451 10 1PZ -0.09591 -0.05722 -0.39951 0.79968 0.00338 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.08890 12 6 C 1S -0.01061 0.01277 0.01819 -0.03162 0.00229 13 1PX -0.01277 0.00768 -0.00472 0.00012 0.00958 14 1PY 0.01819 0.00472 0.04766 -0.09509 -0.00111 15 1PZ 0.03163 0.00012 0.09509 -0.13939 -0.00728 16 7 H 1S 0.00387 -0.00206 -0.00700 0.01000 -0.00279 17 8 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.01504 18 9 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 19 1PX -0.01082 0.02878 -0.00664 -0.00264 -0.02848 20 1PY 0.00786 0.00177 -0.01070 0.03008 0.00012 21 1PZ -0.00458 0.02115 -0.01217 -0.01011 -0.00392 22 10 H 1S 0.03270 -0.04104 0.00362 0.07032 0.00638 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01170 0.97877 9 1PY 0.00992 0.05837 0.02667 1.03798 10 1PZ 0.00282 0.02511 0.00894 0.03114 0.99012 11 5 H 1S -0.02232 0.56275 0.27290 0.68033 0.32753 12 6 C 1S 0.00387 -0.00453 0.01081 0.00786 0.00458 13 1PX 0.00206 -0.01839 0.02878 -0.00177 0.02115 14 1PY -0.00700 0.00050 0.00663 -0.01070 0.01218 15 1PZ -0.01000 -0.01514 -0.00265 -0.03008 -0.01011 16 7 H 1S 0.00860 0.05261 -0.07809 -0.00600 -0.01769 17 8 H 1S -0.00279 -0.01915 0.02848 0.00012 0.00393 18 9 C 1S 0.05261 0.26146 -0.46085 -0.02298 -0.10656 19 1PX 0.07809 0.46086 -0.63712 -0.02240 -0.18301 20 1PY -0.00600 -0.02298 0.02240 0.09256 0.01956 21 1PZ 0.01769 0.10655 -0.18300 -0.01956 0.18115 22 10 H 1S -0.01135 -0.02063 0.02968 0.01341 -0.01622 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.03270 1.11921 13 1PX 0.04103 -0.03933 1.09645 14 1PY 0.00362 -0.05135 -0.04586 1.06592 15 1PZ -0.07033 0.00989 0.02895 -0.02952 1.04953 16 7 H 1S -0.01135 0.55679 -0.79039 0.04333 -0.17560 17 8 H 1S 0.00639 0.55357 0.27024 -0.68628 0.34061 18 9 C 1S -0.02063 0.32540 0.32343 0.38968 -0.09259 19 1PX -0.02968 -0.30034 -0.11392 -0.39575 -0.05572 20 1PY 0.01341 -0.39596 -0.40490 -0.19133 0.40210 21 1PZ 0.01623 0.09589 -0.05722 0.39951 0.79971 22 10 H 1S -0.00240 -0.00798 -0.00465 -0.02167 0.01317 16 17 18 19 20 16 7 H 1S 0.85116 17 8 H 1S -0.00049 0.84622 18 9 C 1S -0.01423 0.00428 1.10586 19 1PX -0.00119 0.01144 -0.01171 0.97877 20 1PY 0.00992 0.01451 0.05838 -0.02667 1.03798 21 1PZ -0.00282 -0.00337 -0.02511 0.00894 -0.03114 22 10 H 1S -0.02232 0.08890 0.56276 -0.27293 0.68034 21 22 21 1PZ 0.99012 22 10 H 1S -0.32747 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.11921 13 1PX 0.00000 0.00000 1.09645 14 1PY 0.00000 0.00000 0.00000 1.06592 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85116 17 8 H 1S 0.00000 0.84622 18 9 C 1S 0.00000 0.00000 1.10586 19 1PX 0.00000 0.00000 0.00000 0.97877 20 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 1PZ 0.99012 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06592 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97877 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.11921 13 1PX 1.09645 14 1PY 1.06592 15 1PZ 1.04953 16 7 H 1S 0.85116 17 8 H 1S 0.84622 18 9 C 1S 1.10586 19 1PX 0.97877 20 1PY 1.03798 21 1PZ 0.99012 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846223 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112728 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331112 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 C 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 7 8 9 10 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.851162 0.000000 0.000000 0.000000 8 H 0.000000 0.846221 0.000000 0.000000 9 C 0.000000 0.000000 4.112730 0.000000 10 H 0.000000 0.000000 0.000000 0.858771 Mulliken charges: 1 1 C -0.331117 2 H 0.153777 3 H 0.148839 4 C -0.112728 5 H 0.141225 6 C -0.331112 7 H 0.148838 8 H 0.153779 9 C -0.112730 10 H 0.141229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028501 4 C 0.028497 6 C -0.028495 9 C 0.028499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0001 Tot= 0.1427 N-N= 7.061101635178D+01 E-N=-1.143424447547D+02 KE=-1.311232318584D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034315 -1.013625 2 O -0.941999 -0.919929 3 O -0.802824 -0.789245 4 O -0.683116 -0.673574 5 O -0.614233 -0.577718 6 O -0.544817 -0.475389 7 O -0.536705 -0.498296 8 O -0.471848 -0.460857 9 O -0.434992 -0.423350 10 O -0.413337 -0.383754 11 O -0.358994 -0.340424 12 V 0.019431 -0.241455 13 V 0.063597 -0.213468 14 V 0.159983 -0.164493 15 V 0.195746 -0.190127 16 V 0.210845 -0.215661 17 V 0.214463 -0.145253 18 V 0.217527 -0.160827 19 V 0.232868 -0.178406 20 V 0.233335 -0.205573 21 V 0.235898 -0.192287 22 V 0.242628 -0.194998 Total kinetic energy from orbitals=-1.311232318584D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C4H6|FD915|07-Mar-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-3.6406026679,1.3209972871,0.16332046 77|H,-3.8280656212,0.3556044586,0.6124445108|H,-4.5394636354,1.8965514 345,-0.0023742061|C,-2.4216033945,1.7627974492,-0.1479831996|H,-2.2684 312161,2.7497543691,-0.5938056659|C,-1.0382736175,-0.2930934733,-0.197 222872|H,-0.1186052484,-0.8349899366,-0.032207685|H,-1.8246894602,-0.9 040725723,-0.6180420686|C,-1.1839795816,1.002430181,0.0828783877|H,-0. 3629902771,1.5923814225,0.5002749109||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0464522|RMSD=6.156e-009|RMSF=7.892e-006|Dipole=0.0295082,0.047 7498,-0.0009171|PG=C01 [X(C4H6)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:49:27 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6406026679,1.3209972871,0.1633204677 H,0,-3.8280656212,0.3556044586,0.6124445108 H,0,-4.5394636354,1.8965514345,-0.0023742061 C,0,-2.4216033945,1.7627974492,-0.1479831996 H,0,-2.2684312161,2.7497543691,-0.5938056659 C,0,-1.0382736175,-0.2930934733,-0.197222872 H,0,-0.1186052484,-0.8349899366,-0.032207685 H,0,-1.8246894602,-0.9040725723,-0.6180420686 C,0,-1.1839795816,1.002430181,0.0828783877 H,0,-0.3629902771,1.5923814225,0.5002749109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 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(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.3334 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2813 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.46 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2574 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4769 calculate D2E/DX2 analytically ! ! A5 A(1,4,9) 124.1476 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 114.3709 calculate D2E/DX2 analytically ! ! A7 A(7,6,8) 113.2838 calculate D2E/DX2 analytically ! ! A8 A(7,6,9) 123.2558 calculate D2E/DX2 analytically ! ! A9 A(8,6,9) 123.4591 calculate D2E/DX2 analytically ! ! A10 A(4,9,6) 124.143 calculate D2E/DX2 analytically ! ! A11 A(4,9,10) 114.3732 calculate D2E/DX2 analytically ! ! A12 A(6,9,10) 121.4792 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4557 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,9) -0.2746 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0977 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,9) 179.2787 calculate D2E/DX2 analytically ! ! D5 D(1,4,9,6) 44.562 calculate D2E/DX2 analytically ! ! D6 D(1,4,9,10) -136.209 calculate D2E/DX2 analytically ! ! D7 D(5,4,9,6) -136.2047 calculate D2E/DX2 analytically ! ! D8 D(5,4,9,10) 43.0243 calculate D2E/DX2 analytically ! ! D9 D(7,6,9,4) 179.275 calculate D2E/DX2 analytically ! ! D10 D(7,6,9,10) 0.0985 calculate D2E/DX2 analytically ! ! D11 D(8,6,9,4) -0.2718 calculate D2E/DX2 analytically ! ! D12 D(8,6,9,10) -179.4483 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640603 1.320997 0.163320 2 1 0 -3.828066 0.355604 0.612445 3 1 0 -4.539464 1.896551 -0.002374 4 6 0 -2.421603 1.762797 -0.147983 5 1 0 -2.268431 2.749754 -0.593806 6 6 0 -1.038274 -0.293093 -0.197223 7 1 0 -0.118605 -0.834990 -0.032208 8 1 0 -1.824689 -0.904073 -0.618042 9 6 0 -1.183980 1.002430 0.082878 10 1 0 -0.362990 1.592381 0.500275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.080124 1.805161 0.000000 4 C 1.333438 2.129925 2.127069 0.000000 5 H 2.120717 3.101524 2.497065 1.093757 0.000000 6 C 3.083407 2.976459 4.134107 2.478450 3.305978 7 H 4.134124 3.948821 5.196749 3.473572 4.217527 8 H 2.976408 2.667283 3.948739 2.772987 3.680753 9 C 2.478498 2.773088 3.473614 1.470771 2.164966 10 H 3.306045 3.680889 4.217595 2.164987 2.483391 6 7 8 9 10 6 C 0.000000 7 H 1.080126 0.000000 8 H 1.081126 1.805186 0.000000 9 C 1.333442 2.127059 2.129918 0.000000 10 H 2.120737 2.497077 3.101529 1.093748 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 1.538326 -0.477867 -0.102222 2 1 0 1.213017 -1.404463 -0.554363 3 1 0 2.595736 -0.458073 0.117231 4 6 0 0.719441 0.543283 0.152210 5 1 0 1.085372 1.470153 0.603108 6 6 0 -1.538296 -0.477912 0.102213 7 1 0 -2.595723 -0.458130 -0.117167 8 1 0 -1.212909 -1.404472 0.554368 9 6 0 -0.719478 0.543296 -0.152226 10 1 0 -1.085451 1.470189 -0.603025 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5122165 5.5951220 4.6174008 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907015124559 -0.903037705553 -0.193172484561 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 2.292269269183 -2.654051152640 -1.047593941420 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 4.905231019902 -0.865633346879 0.221535196221 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 1.359545751493 1.026655911294 0.287635658009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051056105062 2.778187015277 1.139709054206 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 C6 Shell 6 SP 6 bf 12 - 15 -2.906957894067 -0.903123260559 0.193155008223 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 16 - 16 -4.905206215028 -0.865740204129 -0.221412785530 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 17 - 17 -2.292066071831 -2.654068338613 1.047603297020 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 C9 Shell 9 SP 6 bf 18 - 21 -1.359616130375 1.026680387773 -0.287666389926 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 H10 Shell 10 S 6 bf 22 - 22 -2.051205216950 2.778254029250 -1.139551570957 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6110163518 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\cis-butadiene\cis_butadiene_attempt3.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=887849. 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) = 0.464522477911E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03432 -0.94200 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47185 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19575 0.21085 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94200 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.36780 0.47759 0.37311 0.22777 -0.04133 2 1PX -0.11686 -0.02856 0.10599 0.12950 -0.34816 3 1PY 0.10338 0.09707 -0.13105 -0.29624 -0.14091 4 1PZ 0.02203 0.02764 -0.01882 -0.11761 -0.09463 5 2 H 1S 0.14537 0.17416 0.22756 0.26516 0.14755 6 3 H 1S 0.12215 0.21094 0.22884 0.17465 -0.25331 7 4 C 1S 0.50839 0.32406 -0.28405 -0.30964 0.00226 8 1PX -0.05422 0.22631 0.23242 -0.14597 -0.29118 9 1PY -0.08925 -0.10314 -0.23134 -0.13394 -0.30504 10 1PZ -0.03969 -0.01369 -0.01214 -0.12953 -0.11789 11 5 H 1S 0.18136 0.13800 -0.19875 -0.27754 -0.26568 12 6 C 1S 0.36781 -0.47757 0.37313 -0.22776 -0.04135 13 1PX 0.11685 -0.02855 -0.10599 0.12945 0.34820 14 1PY 0.10339 -0.09707 -0.13105 0.29624 -0.14086 15 1PZ -0.02203 0.02764 0.01883 -0.11762 0.09460 16 7 H 1S 0.12215 -0.21093 0.22885 -0.17463 -0.25333 17 8 H 1S 0.14538 -0.17415 0.22756 -0.26516 0.14754 18 9 C 1S 0.50839 -0.32405 -0.28404 0.30965 0.00227 19 1PX 0.05422 0.22629 -0.23242 -0.14599 0.29118 20 1PY -0.08926 0.10314 -0.23135 0.13397 -0.30504 21 1PZ 0.03970 -0.01370 0.01213 -0.12953 0.11785 22 10 H 1S 0.18136 -0.13800 -0.19875 0.27757 -0.26566 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53670 -0.47185 -0.43499 -0.41334 1 1 C 1S -0.01895 -0.01253 0.01538 -0.00805 0.04584 2 1PX -0.15650 0.44841 0.19214 0.31090 -0.14285 3 1PY 0.40275 -0.07132 0.38443 0.11574 -0.06703 4 1PZ 0.16558 0.15129 0.08607 0.12724 0.42741 5 2 H 1S -0.27098 -0.09260 -0.31052 -0.21706 -0.04656 6 3 H 1S -0.09530 0.32547 0.17133 0.27261 -0.01833 7 4 C 1S 0.00868 -0.05361 -0.08176 0.05076 -0.02543 8 1PX 0.31051 -0.04393 0.06036 -0.40073 -0.08560 9 1PY -0.30637 0.24125 -0.20675 -0.14840 -0.32680 10 1PZ -0.00026 0.24778 -0.25005 -0.11125 0.38976 11 5 H 1S -0.11294 0.17832 -0.25738 -0.23391 -0.14546 12 6 C 1S -0.01897 0.01252 -0.01537 -0.00804 -0.04586 13 1PX 0.15621 0.44849 0.19220 -0.31085 -0.14293 14 1PY 0.40273 0.07158 -0.38442 0.11565 0.06707 15 1PZ -0.16569 0.15116 0.08607 -0.12736 0.42737 16 7 H 1S -0.09511 -0.32551 -0.17137 0.27258 0.01842 17 8 H 1S -0.27104 0.09243 0.31055 -0.21704 0.04648 18 9 C 1S 0.00866 0.05360 0.08175 0.05076 0.02545 19 1PX -0.31048 -0.04410 0.06028 0.40078 -0.08546 20 1PY -0.30625 -0.24144 0.20678 -0.14848 0.32672 21 1PZ 0.00010 0.24776 -0.25005 0.11105 0.38982 22 10 H 1S -0.11284 -0.17839 0.25741 -0.23391 0.14538 11 12 13 14 15 O V V V V Eigenvalues -- -0.35899 0.01943 0.06360 0.15998 0.19575 1 1 C 1S 0.02269 -0.02398 0.03302 0.00370 -0.08194 2 1PX 0.07058 -0.07672 -0.10635 0.13603 0.01770 3 1PY 0.23474 -0.23118 -0.13207 0.00091 -0.29752 4 1PZ -0.49376 0.48057 0.40995 0.03068 -0.09041 5 2 H 1S -0.00856 -0.00157 0.00259 0.09532 -0.25140 6 3 H 1S -0.01038 0.00734 -0.01032 -0.21662 0.08772 7 4 C 1S -0.00547 0.00903 -0.00687 -0.27188 -0.03596 8 1PX 0.07224 0.08606 0.09146 0.57614 0.04530 9 1PY 0.11065 0.16869 0.21616 0.02104 -0.35065 10 1PZ -0.41745 -0.41343 -0.49320 0.12135 -0.20124 11 5 H 1S -0.06054 0.04695 -0.06010 -0.05921 0.39827 12 6 C 1S 0.02268 0.02397 0.03303 -0.00367 -0.08192 13 1PX -0.07056 -0.07671 0.10634 0.13605 -0.01765 14 1PY 0.23474 0.23119 -0.13206 -0.00087 -0.29749 15 1PZ 0.49376 0.48059 -0.40994 0.03067 0.09040 16 7 H 1S -0.01038 -0.00734 -0.01033 0.21661 0.08773 17 8 H 1S -0.00857 0.00159 0.00258 -0.09530 -0.25140 18 9 C 1S -0.00547 -0.00903 -0.00688 0.27186 -0.03595 19 1PX -0.07223 0.08605 -0.09144 0.57616 -0.04521 20 1PY 0.11062 -0.16867 0.21612 -0.02099 -0.35063 21 1PZ 0.41747 -0.41346 0.49321 0.12131 0.20122 22 10 H 1S -0.06054 -0.04696 -0.06008 0.05917 0.39825 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07949 0.19040 -0.09232 0.17707 0.40766 2 1PX -0.07983 -0.22649 0.44258 0.37049 0.11962 3 1PY -0.18253 0.36084 -0.12692 0.07856 0.09175 4 1PZ -0.10778 0.11592 0.04465 0.10386 0.05650 5 2 H 1S -0.30251 0.13355 0.13403 0.08355 -0.15149 6 3 H 1S 0.04512 0.02352 -0.34987 -0.45931 -0.39328 7 4 C 1S -0.24516 -0.39079 0.26654 0.04305 -0.23171 8 1PX 0.04802 -0.15163 0.17607 -0.22222 -0.20518 9 1PY -0.29874 0.22513 -0.14662 -0.12024 0.03916 10 1PZ -0.07868 0.03268 -0.04451 -0.08820 -0.00866 11 5 H 1S 0.43702 0.15053 -0.10886 0.14919 0.18346 12 6 C 1S -0.07947 -0.19046 -0.09218 -0.17809 0.40731 13 1PX -0.07974 -0.22683 -0.44240 0.37074 -0.11878 14 1PY 0.18257 -0.36100 -0.12660 -0.07861 0.09156 15 1PZ -0.10778 0.11591 -0.04474 0.10389 -0.05623 16 7 H 1S -0.04505 -0.02381 -0.34985 0.46022 -0.39227 17 8 H 1S 0.30250 -0.13348 0.13420 -0.08300 -0.15173 18 9 C 1S 0.24510 0.39102 0.26628 -0.04261 -0.23181 19 1PX 0.04805 -0.15178 -0.17590 -0.22264 0.20466 20 1PY 0.29880 -0.22527 -0.14638 0.12008 0.03947 21 1PZ -0.07867 0.03273 0.04447 -0.08814 0.00843 22 10 H 1S -0.43701 -0.15062 -0.10884 -0.14947 0.18309 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20128 0.37796 2 1PX 0.07849 -0.06690 3 1PY 0.30197 -0.14906 4 1PZ 0.14614 -0.06873 5 2 H 1S 0.42486 -0.40847 6 3 H 1S 0.02429 -0.16857 7 4 C 1S -0.17931 0.01335 8 1PX -0.11243 -0.02085 9 1PY -0.15710 0.28342 10 1PZ -0.10936 0.08055 11 5 H 1S 0.27970 -0.20745 12 6 C 1S -0.20119 -0.37792 13 1PX -0.07870 -0.06693 14 1PY 0.30196 0.14907 15 1PZ -0.14618 -0.06875 16 7 H 1S 0.02406 0.16852 17 8 H 1S 0.42486 0.40847 18 9 C 1S -0.17926 -0.01339 19 1PX 0.11254 -0.02081 20 1PY -0.15716 -0.28344 21 1PZ 0.10938 0.08055 22 10 H 1S 0.27975 0.20750 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03933 1.09645 3 1PY -0.05134 0.04586 1.06592 4 1PZ -0.00989 0.02896 0.02952 1.04955 5 2 H 1S 0.55357 -0.27018 -0.68629 -0.34062 0.84622 6 3 H 1S 0.55680 0.79037 0.04336 0.17565 -0.00048 7 4 C 1S 0.32541 -0.32346 0.38967 0.09257 0.00428 8 1PX 0.30036 -0.11395 0.39576 -0.05574 -0.01144 9 1PY -0.39594 0.40494 -0.19126 -0.40213 0.01451 10 1PZ -0.09591 -0.05722 -0.39951 0.79968 0.00338 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 0.08890 12 6 C 1S -0.01061 0.01277 0.01819 -0.03162 0.00229 13 1PX -0.01277 0.00768 -0.00472 0.00012 0.00958 14 1PY 0.01819 0.00472 0.04766 -0.09509 -0.00111 15 1PZ 0.03163 0.00012 0.09509 -0.13939 -0.00728 16 7 H 1S 0.00387 -0.00206 -0.00700 0.01000 -0.00279 17 8 H 1S 0.00229 -0.00958 -0.00111 0.00728 0.01504 18 9 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 19 1PX -0.01082 0.02878 -0.00664 -0.00264 -0.02848 20 1PY 0.00786 0.00177 -0.01070 0.03008 0.00012 21 1PZ -0.00458 0.02115 -0.01217 -0.01011 -0.00392 22 10 H 1S 0.03270 -0.04104 0.00362 0.07032 0.00638 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01170 0.97877 9 1PY 0.00992 0.05837 0.02667 1.03798 10 1PZ 0.00282 0.02511 0.00894 0.03114 0.99012 11 5 H 1S -0.02232 0.56275 0.27290 0.68033 0.32753 12 6 C 1S 0.00387 -0.00453 0.01081 0.00786 0.00458 13 1PX 0.00206 -0.01839 0.02878 -0.00177 0.02115 14 1PY -0.00700 0.00050 0.00663 -0.01070 0.01218 15 1PZ -0.01000 -0.01514 -0.00265 -0.03008 -0.01011 16 7 H 1S 0.00860 0.05261 -0.07809 -0.00600 -0.01769 17 8 H 1S -0.00279 -0.01915 0.02848 0.00012 0.00393 18 9 C 1S 0.05261 0.26146 -0.46085 -0.02298 -0.10656 19 1PX 0.07809 0.46086 -0.63712 -0.02240 -0.18301 20 1PY -0.00600 -0.02298 0.02240 0.09256 0.01956 21 1PZ 0.01769 0.10655 -0.18300 -0.01956 0.18115 22 10 H 1S -0.01135 -0.02063 0.02968 0.01341 -0.01622 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.03270 1.11921 13 1PX 0.04103 -0.03933 1.09645 14 1PY 0.00362 -0.05135 -0.04586 1.06592 15 1PZ -0.07033 0.00989 0.02895 -0.02952 1.04953 16 7 H 1S -0.01135 0.55679 -0.79039 0.04333 -0.17560 17 8 H 1S 0.00639 0.55357 0.27024 -0.68628 0.34061 18 9 C 1S -0.02063 0.32540 0.32343 0.38968 -0.09259 19 1PX -0.02968 -0.30034 -0.11392 -0.39575 -0.05572 20 1PY 0.01341 -0.39596 -0.40490 -0.19133 0.40210 21 1PZ 0.01623 0.09589 -0.05722 0.39951 0.79971 22 10 H 1S -0.00240 -0.00798 -0.00465 -0.02167 0.01317 16 17 18 19 20 16 7 H 1S 0.85116 17 8 H 1S -0.00049 0.84622 18 9 C 1S -0.01423 0.00428 1.10586 19 1PX -0.00119 0.01144 -0.01171 0.97877 20 1PY 0.00992 0.01451 0.05838 -0.02667 1.03798 21 1PZ -0.00282 -0.00337 -0.02511 0.00894 -0.03114 22 10 H 1S -0.02232 0.08890 0.56276 -0.27293 0.68034 21 22 21 1PZ 0.99012 22 10 H 1S -0.32747 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06592 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97877 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.11921 13 1PX 0.00000 0.00000 1.09645 14 1PY 0.00000 0.00000 0.00000 1.06592 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04953 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85116 17 8 H 1S 0.00000 0.84622 18 9 C 1S 0.00000 0.00000 1.10586 19 1PX 0.00000 0.00000 0.00000 0.97877 20 1PY 0.00000 0.00000 0.00000 0.00000 1.03798 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 1PZ 0.99012 22 10 H 1S 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09645 3 1PY 1.06592 4 1PZ 1.04955 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97877 9 1PY 1.03798 10 1PZ 0.99012 11 5 H 1S 0.85877 12 6 C 1S 1.11921 13 1PX 1.09645 14 1PY 1.06592 15 1PZ 1.04953 16 7 H 1S 0.85116 17 8 H 1S 0.84622 18 9 C 1S 1.10586 19 1PX 0.97877 20 1PY 1.03798 21 1PZ 0.99012 22 10 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846223 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331112 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 C 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 7 8 9 10 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.851162 0.000000 0.000000 0.000000 8 H 0.000000 0.846221 0.000000 0.000000 9 C 0.000000 0.000000 4.112730 0.000000 10 H 0.000000 0.000000 0.000000 0.858771 Mulliken charges: 1 1 C -0.331117 2 H 0.153777 3 H 0.148839 4 C -0.112729 5 H 0.141225 6 C -0.331112 7 H 0.148838 8 H 0.153779 9 C -0.112730 10 H 0.141229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028501 4 C 0.028497 6 C -0.028495 9 C 0.028499 APT charges: 1 1 C -0.427424 2 H 0.168140 3 H 0.195535 4 C -0.085391 5 H 0.149129 6 C -0.427416 7 H 0.195533 8 H 0.168139 9 C -0.085401 10 H 0.149140 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063750 4 C 0.063738 6 C -0.063745 9 C 0.063739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0001 Tot= 0.1427 N-N= 7.061101635178D+01 E-N=-1.143424447585D+02 KE=-1.311232318517D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034315 -1.013625 2 O -0.941999 -0.919929 3 O -0.802824 -0.789245 4 O -0.683116 -0.673574 5 O -0.614233 -0.577718 6 O -0.544817 -0.475389 7 O -0.536705 -0.498296 8 O -0.471848 -0.460857 9 O -0.434992 -0.423350 10 O -0.413337 -0.383754 11 O -0.358994 -0.340424 12 V 0.019431 -0.241455 13 V 0.063597 -0.213468 14 V 0.159983 -0.164493 15 V 0.195746 -0.190127 16 V 0.210845 -0.215661 17 V 0.214463 -0.145253 18 V 0.217527 -0.160827 19 V 0.232868 -0.178406 20 V 0.233335 -0.205573 21 V 0.235898 -0.192287 22 V 0.242628 -0.194998 Total kinetic energy from orbitals=-1.311232318517D+01 Exact polarizability: 50.203 0.000 36.608 -3.202 0.000 11.224 Approx polarizability: 30.368 0.000 29.173 -1.594 0.000 7.186 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 --- -2.7749 -1.5727 -0.1449 0.3643 0.3862 3.0910 Low frequencies --- 77.9318 281.9850 431.3862 Diagonal vibrational polarizability: 1.8276127 2.9952752 5.6200151 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 -- 77.9317 281.9850 431.3862 Red. masses -- 1.6799 2.2356 1.3832 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.1994 0.7310 7.4244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 7 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 8 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 9 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 10 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 4 5 6 A A A Frequencies -- 601.6953 675.2315 915.4212 Red. masses -- 1.7110 1.3261 1.5076 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8399 0.5697 4.9993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 0.02 -0.01 -0.12 -0.01 -0.03 2 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 0.36 -0.16 0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 -0.14 0.52 0.16 4 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 -0.08 -0.01 -0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 0.02 -0.06 0.03 6 6 -0.05 -0.03 0.02 0.02 0.02 0.01 0.12 -0.01 0.03 7 1 -0.11 0.38 0.29 -0.08 0.17 0.52 0.14 0.52 -0.16 8 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 -0.36 -0.16 -0.02 9 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 0.08 -0.01 0.02 10 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 -0.02 -0.06 -0.03 7 8 9 A A A Frequencies -- 935.3166 972.9566 1038.7010 Red. masses -- 1.1659 1.3855 1.5461 Frc consts -- 0.6010 0.7727 0.9828 IR Inten -- 29.0045 4.7902 38.7654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 2 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 6 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 7 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 8 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 -0.20 -0.09 9 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 10 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 10 11 12 A A A Frequencies -- 1045.1587 1046.8562 1136.8912 Red. masses -- 1.3422 1.3381 1.6109 Frc consts -- 0.8638 0.8640 1.2268 IR Inten -- 18.0827 134.7875 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 2 1 -0.09 -0.19 0.46 0.13 0.18 -0.46 0.27 -0.12 0.00 3 1 -0.09 -0.18 0.43 0.08 0.21 -0.42 0.04 0.04 -0.01 4 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 5 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 6 6 -0.02 0.04 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 7 1 0.09 -0.18 -0.43 0.08 -0.21 -0.42 -0.04 0.04 0.01 8 1 0.09 -0.19 -0.46 0.13 -0.17 -0.46 -0.27 -0.12 0.00 9 6 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.11 0.06 -0.09 10 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 13 14 15 A A A Frequencies -- 1259.3403 1285.9697 1328.6497 Red. masses -- 1.1427 1.3863 1.0874 Frc consts -- 1.0677 1.3508 1.1309 IR Inten -- 0.3141 0.2118 10.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 2 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 3 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 6 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 7 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 8 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 9 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 10 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 16 17 18 A A A Frequencies -- 1350.5326 1778.3723 1789.3968 Red. masses -- 1.2726 8.4041 9.0935 Frc consts -- 1.3676 15.6598 17.1552 IR Inten -- 24.4853 2.3314 0.9380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.24 -0.30 -0.07 -0.24 0.29 0.07 2 1 -0.42 0.12 -0.04 -0.11 -0.16 -0.10 0.11 0.18 0.08 3 1 -0.02 0.49 0.20 0.20 0.03 0.08 -0.19 0.01 -0.02 4 6 0.08 0.00 0.02 -0.27 0.33 0.07 0.38 -0.28 -0.05 5 1 -0.09 0.06 0.00 0.23 0.06 0.10 0.01 -0.20 -0.09 6 6 -0.03 -0.06 0.02 0.24 0.30 -0.07 0.24 0.29 -0.07 7 1 0.02 0.49 -0.20 0.20 -0.03 0.08 0.19 0.01 0.02 8 1 0.42 0.12 0.04 -0.11 0.16 -0.10 -0.11 0.18 -0.08 9 6 -0.08 0.00 -0.02 -0.27 -0.33 0.07 -0.37 -0.28 0.05 10 1 0.09 0.06 0.00 0.23 -0.06 0.10 -0.01 -0.20 0.09 19 20 21 A A A Frequencies -- 2721.5914 2723.6263 2746.5888 Red. masses -- 1.0803 1.0833 1.0828 Frc consts -- 4.7146 4.7347 4.8129 IR Inten -- 34.4544 0.0513 73.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 2 1 0.11 0.38 0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 3 1 0.39 -0.02 0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 4 6 0.01 0.02 0.01 0.00 0.02 0.01 0.02 0.04 0.02 5 1 -0.13 -0.33 -0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 6 6 -0.04 0.03 -0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 7 1 0.39 0.02 0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 8 1 0.11 -0.38 0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 9 6 0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 10 1 -0.13 0.33 -0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 22 23 24 A A A Frequencies -- 2752.6613 2784.5508 2790.5873 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8453 4.8195 4.8379 IR Inten -- 128.2834 140.8243 74.8195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 2 1 0.05 0.20 0.09 -0.15 -0.42 -0.21 0.15 0.43 0.21 3 1 0.24 -0.01 0.04 0.49 0.01 0.10 -0.49 -0.01 -0.10 4 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.53 0.26 -0.01 -0.04 -0.02 0.00 0.02 0.01 6 6 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.04 0.01 7 1 -0.24 -0.01 -0.05 0.49 -0.01 0.10 0.49 -0.01 0.10 8 1 -0.05 0.20 -0.09 -0.15 0.42 -0.21 -0.15 0.43 -0.21 9 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.20 0.53 -0.26 -0.01 0.04 -0.02 0.00 0.02 -0.01 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89378 322.55619 390.85652 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03242 0.26852 0.22160 Rotational constants (GHZ): 21.51222 5.59512 4.61740 Zero-point vibrational energy 206184.7 (Joules/Mol) 49.27934 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.13 405.71 620.67 865.70 971.51 (Kelvin) 1317.09 1345.71 1399.87 1494.46 1503.75 1506.19 1635.73 1811.91 1850.22 1911.63 1943.11 2558.68 2574.54 3915.76 3918.69 3951.72 3960.46 4006.34 4015.03 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249638D-23 -23.602690 -54.347202 Total V=0 0.330577D+13 12.519272 28.826690 Vib (Bot) 0.434186D-35 -35.362325 -81.424761 Vib (Bot) 1 0.264345D+01 0.422171 0.972085 Vib (Bot) 2 0.681100D+00 -0.166789 -0.384047 Vib (Bot) 3 0.403467D+00 -0.394192 -0.907660 Vib (Bot) 4 0.247732D+00 -0.606017 -1.395407 Vib (V=0) 0.574960D+01 0.759638 1.749131 Vib (V=0) 1 0.319032D+01 0.503835 1.160122 Vib (V=0) 2 0.134492D+01 0.128698 0.296338 Vib (V=0) 3 0.114248D+01 0.057850 0.133205 Vib (V=0) 4 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368148D+05 4.566023 10.513656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008466 0.000010561 -0.000005872 2 1 -0.000005311 -0.000002462 0.000003174 3 1 0.000002319 -0.000003255 0.000002522 4 6 -0.000013707 0.000000966 -0.000004551 5 1 -0.000003750 0.000007342 0.000000539 6 6 0.000014937 0.000020028 0.000002394 7 1 -0.000006529 -0.000002329 -0.000001547 8 1 0.000000082 -0.000009035 0.000000942 9 6 -0.000004152 -0.000021422 -0.000000474 10 1 0.000007644 -0.000000394 0.000002873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021422 RMS 0.000007892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017540 RMS 0.000006034 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10953 0.11245 0.13357 0.14019 Eigenvalues --- 0.26894 0.26927 0.27511 0.27647 0.28096 Eigenvalues --- 0.28164 0.42690 0.77714 0.78878 Angle between quadratic step and forces= 60.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013841 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00000 0.00000 0.00002 0.00002 2.04305 R2 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R3 2.51983 -0.00001 0.00000 -0.00002 -0.00002 2.51982 R4 2.06690 0.00001 0.00000 0.00002 0.00002 2.06692 R5 2.77935 0.00002 0.00000 0.00002 0.00002 2.77938 R6 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R7 2.04303 0.00000 0.00000 0.00002 0.00002 2.04305 R8 2.51984 -0.00001 0.00000 -0.00002 -0.00002 2.51982 R9 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 A1 1.97713 0.00000 0.00000 -0.00006 -0.00006 1.97708 A2 2.15478 0.00001 0.00000 0.00004 0.00004 2.15483 A3 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A4 2.12017 -0.00001 0.00000 -0.00004 -0.00004 2.12013 A5 2.16678 0.00000 0.00000 0.00001 0.00001 2.16680 A6 1.99615 0.00000 0.00000 0.00002 0.00002 1.99617 A7 1.97718 -0.00001 0.00000 -0.00010 -0.00010 1.97708 A8 2.15122 0.00000 0.00000 0.00004 0.00004 2.15126 A9 2.15477 0.00001 0.00000 0.00006 0.00006 2.15483 A10 2.16670 0.00001 0.00000 0.00009 0.00009 2.16680 A11 1.99619 0.00000 0.00000 -0.00002 -0.00002 1.99617 A12 2.12021 -0.00001 0.00000 -0.00008 -0.00008 2.12013 D1 -3.13209 0.00000 0.00000 0.00006 0.00006 -3.13203 D2 -0.00479 0.00000 0.00000 -0.00005 -0.00005 -0.00484 D3 0.00170 0.00000 0.00000 0.00003 0.00003 0.00174 D4 3.12900 0.00000 0.00000 -0.00007 -0.00007 3.12893 D5 0.77775 0.00000 0.00000 0.00022 0.00022 0.77798 D6 -2.37729 0.00000 0.00000 0.00020 0.00020 -2.37710 D7 -2.37722 0.00000 0.00000 0.00012 0.00012 -2.37710 D8 0.75091 0.00000 0.00000 0.00010 0.00010 0.75101 D9 3.12894 0.00000 0.00000 -0.00001 -0.00001 3.12893 D10 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D11 -0.00474 0.00000 0.00000 -0.00010 -0.00010 -0.00484 D12 -3.13196 0.00000 0.00000 -0.00007 -0.00007 -3.13203 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-3.623345D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0801 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,9) 1.3334 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.46 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2574 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4769 -DE/DX = 0.0 ! ! A5 A(1,4,9) 124.1476 -DE/DX = 0.0 ! ! A6 A(5,4,9) 114.3709 -DE/DX = 0.0 ! ! A7 A(7,6,8) 113.2838 -DE/DX = 0.0 ! ! A8 A(7,6,9) 123.2558 -DE/DX = 0.0 ! ! A9 A(8,6,9) 123.4591 -DE/DX = 0.0 ! ! A10 A(4,9,6) 124.143 -DE/DX = 0.0 ! ! A11 A(4,9,10) 114.3732 -DE/DX = 0.0 ! ! A12 A(6,9,10) 121.4792 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4557 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) -0.2746 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0977 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) 179.2787 -DE/DX = 0.0 ! ! D5 D(1,4,9,6) 44.562 -DE/DX = 0.0 ! ! D6 D(1,4,9,10) -136.209 -DE/DX = 0.0 ! ! D7 D(5,4,9,6) -136.2047 -DE/DX = 0.0 ! ! D8 D(5,4,9,10) 43.0243 -DE/DX = 0.0 ! ! D9 D(7,6,9,4) 179.275 -DE/DX = 0.0 ! ! D10 D(7,6,9,10) 0.0985 -DE/DX = 0.0 ! ! D11 D(8,6,9,4) -0.2718 -DE/DX = 0.0 ! ! D12 D(8,6,9,10) -179.4483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C4H6|FD915|07-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.6406026679,1.3209972871,0.1633204677|H,-3.8280 656212,0.3556044586,0.6124445108|H,-4.5394636354,1.8965514345,-0.00237 42061|C,-2.4216033945,1.7627974492,-0.1479831996|H,-2.2684312161,2.749 7543691,-0.5938056659|C,-1.0382736175,-0.2930934733,-0.197222872|H,-0. 1186052484,-0.8349899366,-0.032207685|H,-1.8246894602,-0.9040725723,-0 .6180420686|C,-1.1839795816,1.002430181,0.0828783877|H,-0.3629902771,1 .5923814225,0.5002749109||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464 522|RMSD=1.009e-009|RMSF=7.892e-006|ZeroPoint=0.0785316|Thermal=0.0834 483|Dipole=0.0295082,0.0477498,-0.000917|DipoleDeriv=-0.4868563,0.0883 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REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 15:49:30 2018.