Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7616. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\e x1_minopt_butyldiene_pm6_test2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.51496 -0.71874 1.73301 H -0.34066 -1.76394 1.5844 H -1.48902 -0.83705 1.30628 C 0.75714 0.14174 1.8468 H 0.6217 0.35109 2.88734 C 1.36683 0.82225 0.59473 H 1.89066 1.72317 0.8373 C 0.87496 0.58654 -0.85613 H 1.18476 1.30342 -1.58757 H -0.09807 0.21881 -1.10691 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) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.55 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.55 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.1339 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.93 estimate D2E/DX2 ! ! A3 A(3,1,4) 147.4828 estimate D2E/DX2 ! ! A4 A(1,4,5) 94.3943 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.7 estimate D2E/DX2 ! ! A6 A(5,4,6) 138.542 estimate D2E/DX2 ! ! A7 A(4,6,7) 112.278 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.37 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.7094 estimate D2E/DX2 ! ! A10 A(6,8,9) 116.4939 estimate D2E/DX2 ! ! A11 A(6,8,10) 124.0709 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -110.3552 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 92.7494 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 115.3675 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -41.5279 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 151.3211 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.9683 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 7.5463 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -150.7431 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 163.523 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 21.6417 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 6.7337 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -135.1476 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 -0.514955 -0.718737 1.733008 2 1 0 -0.340664 -1.763936 1.584404 3 1 0 -1.489022 -0.837053 1.306283 4 6 0 0.757141 0.141740 1.846803 5 1 0 0.621698 0.351091 2.887345 6 6 0 1.366830 0.822248 0.594729 7 1 0 1.890659 1.723171 0.837302 8 6 0 0.874958 0.586538 -0.856133 9 1 0 1.184757 1.303421 -1.587573 10 1 0 -0.098074 0.218814 -1.106907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.501729 0.000000 4 C 1.540000 2.214866 2.509073 0.000000 5 H 1.941393 2.664045 2.892505 1.070000 0.000000 6 C 2.685411 3.253205 3.378680 1.550000 2.456277 7 H 3.542906 4.206765 4.265786 2.192003 2.774083 8 C 3.215472 3.599818 3.505860 2.741822 3.759415 9 H 4.243160 4.668728 4.483873 3.650657 4.609648 10 H 3.019588 3.351612 2.978771 3.075994 4.060741 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.550000 2.278444 0.000000 9 H 2.242124 2.560177 1.070000 0.000000 10 H 2.325004 3.161977 1.070000 1.747303 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 -1.601874 -0.547264 -0.072307 2 1 0 -1.884192 -1.001269 0.854557 3 1 0 -1.725464 -1.494128 -0.555083 4 6 0 -0.771838 0.742819 0.063067 5 1 0 -1.554189 1.381192 -0.290919 6 6 0 0.777297 0.691315 0.057702 7 1 0 1.211741 1.590857 -0.325681 8 6 0 1.609407 -0.616254 0.076601 9 1 0 2.639312 -0.530680 -0.200660 10 1 0 1.234835 -1.569666 -0.232595 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5639783 5.2169360 4.0010583 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.027102402706 -1.034178787416 -0.136639899143 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 -3.560606819256 -1.892124010940 1.614878060310 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 -3.260654912778 -2.823493217793 -1.048955212962 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 -1.458561787510 1.403724793290 0.119180126114 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 -2.936992363715 2.610074161020 -0.549756627761 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 1.468878649525 1.306395130139 0.109041164199 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 2.289858128672 3.006283303913 -0.615448319332 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 C8 Shell 8 SP 6 bf 17 - 20 3.041338810561 -1.164551438295 0.144754374170 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 H9 Shell 9 S 6 bf 21 - 21 4.987576622703 -1.002840092752 -0.379192144359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.333499725153 -2.966238329752 -0.439540347937 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 68.1105606177 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) = 0.260279228682 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0205 ********************************************************************** 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 -- -0.94767 -0.88554 -0.79769 -0.70452 -0.56955 Alpha occ. eigenvalues -- -0.52855 -0.48200 -0.47238 -0.45513 -0.36225 Alpha occ. eigenvalues -- -0.28695 Alpha virt. eigenvalues -- -0.04491 0.02702 0.13735 0.15564 0.16465 Alpha virt. eigenvalues -- 0.20962 0.21523 0.22707 0.22769 0.23306 Alpha virt. eigenvalues -- 0.25218 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.94767 -0.88554 -0.79769 -0.70452 -0.56955 1 1 C 1S 0.37905 -0.45855 0.37238 0.18277 0.02960 2 1PX 0.07839 -0.01377 -0.07962 -0.10494 -0.15197 3 1PY 0.07417 -0.02764 -0.20009 -0.34412 0.02340 4 1PZ 0.02957 -0.04183 0.04053 0.02427 -0.01022 5 2 H 1S 0.17395 -0.23568 0.26058 0.20462 0.03549 6 3 H 1S 0.15034 -0.20601 0.27478 0.26231 0.01363 7 4 C 1S 0.50282 -0.28538 -0.31591 -0.33784 -0.05538 8 1PX 0.04242 0.18942 -0.16838 0.25784 -0.35437 9 1PY -0.07449 0.07421 -0.15552 -0.08352 0.24914 10 1PZ -0.03195 0.01886 0.02817 0.04884 -0.08154 11 5 H 1S 0.21853 -0.18911 -0.14756 -0.31950 0.26287 12 6 C 1S 0.48847 0.29365 -0.33198 0.36147 -0.05355 13 1PX -0.06295 0.18134 0.16780 0.12763 0.36500 14 1PY -0.05534 -0.08861 -0.19708 0.13527 0.34939 15 1PZ -0.03091 -0.02156 0.02999 -0.03595 -0.11007 16 7 H 1S 0.20916 0.14761 -0.22254 0.29061 0.30730 17 8 C 1S 0.36133 0.50765 0.36215 -0.20892 -0.01592 18 1PX -0.06406 0.01147 0.08980 -0.10169 0.43302 19 1PY 0.07839 0.05241 -0.13697 0.23931 0.15331 20 1PZ -0.03287 -0.04686 -0.04702 0.04110 -0.04770 21 9 H 1S 0.15387 0.26124 0.22490 -0.15818 0.29733 22 10 H 1S 0.16149 0.22329 0.23791 -0.21187 -0.20202 6 7 8 9 10 O O O O O Eigenvalues -- -0.52855 -0.48200 -0.47238 -0.45513 -0.36225 1 1 C 1S 0.05781 0.00139 -0.03883 -0.17674 0.01801 2 1PX 0.09971 0.10790 -0.14816 -0.28837 0.20603 3 1PY 0.30178 0.07845 0.16420 -0.35034 -0.03780 4 1PZ 0.10345 0.30036 0.61207 0.21070 -0.13552 5 2 H 1S -0.01059 0.14428 0.36426 0.20966 -0.14189 6 3 H 1S -0.19159 -0.16768 -0.34626 0.05977 0.10272 7 4 C 1S -0.04819 0.10215 -0.06466 0.09970 0.03772 8 1PX -0.24837 0.30085 -0.14178 0.10420 -0.11472 9 1PY -0.27593 -0.24085 0.01617 0.51847 -0.03121 10 1PZ 0.03761 0.19721 0.19832 0.12391 0.32654 11 5 H 1S -0.03151 -0.26733 -0.00286 0.24675 -0.00682 12 6 C 1S 0.05460 -0.03200 0.02462 0.02478 0.02871 13 1PX 0.31211 -0.30820 0.14543 -0.11896 0.14938 14 1PY -0.40693 0.10554 0.16524 -0.26257 0.22038 15 1PZ 0.09021 0.09776 0.01639 0.22490 0.61160 16 7 H 1S -0.14658 -0.07962 0.17448 -0.26510 0.08504 17 8 C 1S 0.03550 -0.03641 -0.00071 0.08218 0.07544 18 1PX -0.10155 0.51863 -0.22283 -0.00454 0.02889 19 1PY 0.53617 0.04377 -0.22125 0.22801 -0.13107 20 1PZ 0.10135 0.01034 0.01018 0.14289 0.55126 21 9 H 1S -0.03538 0.37017 -0.18738 0.03824 -0.04463 22 10 H 1S -0.31525 -0.20333 0.21187 -0.14102 0.04409 11 12 13 14 15 O V V V V Eigenvalues -- -0.28695 -0.04491 0.02702 0.13735 0.15564 1 1 C 1S -0.13729 -0.11149 -0.01791 0.16487 -0.25184 2 1PX 0.57863 0.47109 0.24270 0.11092 -0.28308 3 1PY -0.34612 -0.25705 -0.08303 0.17182 -0.18744 4 1PZ 0.13588 0.24917 0.10525 -0.07914 0.05668 5 2 H 1S -0.06401 0.11958 0.09296 0.08254 -0.02644 6 3 H 1S 0.11836 -0.03703 -0.06328 -0.07307 0.11321 7 4 C 1S 0.13019 -0.02766 -0.09780 0.24629 0.43909 8 1PX -0.13070 0.01976 0.03283 0.41791 0.22683 9 1PY 0.05113 -0.02452 -0.01444 0.32621 -0.34296 10 1PZ 0.48695 -0.49698 -0.49942 -0.05161 -0.08373 11 5 H 1S 0.04854 0.08726 0.08845 -0.27047 -0.00817 12 6 C 1S -0.07706 -0.06887 0.08585 -0.41565 -0.07884 13 1PX 0.13930 0.01761 0.06893 0.27848 0.53072 14 1PY -0.02868 -0.03455 0.10817 0.28603 -0.19504 15 1PZ -0.15759 -0.28762 0.62529 -0.01959 0.03589 16 7 H 1S 0.03352 0.03805 -0.07359 -0.03568 0.02889 17 8 C 1S -0.05676 0.08067 -0.10097 0.21473 -0.14439 18 1PX -0.05318 0.04329 -0.02006 -0.15816 0.20155 19 1PY 0.07819 -0.04885 0.03940 0.28216 -0.17564 20 1PZ -0.38648 0.51128 -0.45178 -0.00866 -0.01777 21 9 H 1S -0.00303 -0.02806 0.03339 -0.09962 -0.10231 22 10 H 1S 0.01358 -0.04548 0.06692 0.02281 0.06698 16 17 18 19 20 V V V V V Eigenvalues -- 0.16465 0.20962 0.21523 0.22707 0.22769 1 1 C 1S 0.25287 0.00550 0.02920 -0.04646 0.17937 2 1PX 0.23621 0.03473 -0.01096 -0.02422 -0.00424 3 1PY 0.21357 -0.11051 0.21396 -0.05440 0.09665 4 1PZ -0.11971 -0.30432 0.41647 -0.07669 0.22596 5 2 H 1S 0.09690 0.27611 -0.35898 0.07660 -0.29831 6 3 H 1S -0.13866 -0.29216 0.41547 -0.05331 0.08229 7 4 C 1S -0.13830 0.01224 0.08686 0.05913 -0.30509 8 1PX 0.19621 0.10561 -0.07102 0.01165 0.47494 9 1PY 0.40035 -0.03815 0.24763 -0.08455 -0.17766 10 1PZ 0.07453 0.04525 -0.13382 0.02203 0.12383 11 5 H 1S -0.01831 0.08961 -0.30263 0.02206 0.61208 12 6 C 1S 0.28624 -0.25393 -0.03908 0.19750 -0.10492 13 1PX 0.30010 -0.03686 0.01086 0.22305 0.08881 14 1PY -0.33123 -0.28394 -0.17290 0.30463 0.07655 15 1PZ -0.05537 0.11851 0.07460 -0.13143 -0.02256 16 7 H 1S -0.14704 0.46585 0.17296 -0.47147 -0.02073 17 8 C 1S -0.25368 0.01880 -0.03100 -0.20995 0.11539 18 1PX 0.28843 -0.27107 -0.20634 -0.42472 -0.06152 19 1PY -0.33035 -0.24944 -0.23875 -0.11850 -0.05645 20 1PZ 0.02189 -0.04151 -0.02330 0.09760 -0.02707 21 9 H 1S -0.04362 0.26144 0.23686 0.54049 -0.02672 22 10 H 1S 0.04949 -0.35477 -0.26591 -0.08162 -0.15502 21 22 V V Eigenvalues -- 0.23306 0.25218 1 1 C 1S 0.03631 -0.46261 2 1PX 0.00536 0.13505 3 1PY 0.06348 0.45719 4 1PZ 0.05733 -0.12254 5 2 H 1S -0.05966 0.48785 6 3 H 1S 0.04397 0.51510 7 4 C 1S -0.06149 -0.11182 8 1PX 0.11716 0.08256 9 1PY 0.02088 -0.04317 10 1PZ 0.01891 0.04779 11 5 H 1S 0.09445 0.12295 12 6 C 1S -0.17370 -0.01459 13 1PX -0.04998 -0.01086 14 1PY -0.18888 0.01382 15 1PZ 0.03116 -0.00488 16 7 H 1S 0.26250 0.00307 17 8 C 1S -0.45956 0.02256 18 1PX -0.07678 0.00062 19 1PY 0.34345 0.00145 20 1PZ 0.16561 -0.00817 21 9 H 1S 0.35425 -0.01529 22 10 H 1S 0.57656 -0.02092 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.16431 2 1PX -0.06079 1.10147 3 1PY 0.04802 -0.07625 1.06683 4 1PZ -0.05219 -0.11869 0.05243 1.12345 5 2 H 1S 0.52821 -0.39384 -0.16062 0.70014 0.83728 6 3 H 1S 0.55859 0.09934 -0.64341 -0.47387 0.08511 7 4 C 1S 0.21096 0.36502 0.24958 0.05216 0.00045 8 1PX -0.21564 -0.11938 -0.25396 -0.01197 -0.00014 9 1PY -0.48839 -0.41165 -0.47911 0.02649 0.00940 10 1PZ -0.18376 0.62243 -0.38429 0.46792 0.10642 11 5 H 1S 0.02302 -0.10194 0.06623 -0.05569 -0.00320 12 6 C 1S 0.00048 -0.03319 0.00764 -0.00002 0.02230 13 1PX 0.01233 0.06469 0.00615 -0.00186 -0.04149 14 1PY 0.01170 -0.00772 0.01120 -0.00910 -0.00956 15 1PZ -0.00575 0.00613 -0.01536 -0.01345 -0.02833 16 7 H 1S 0.03872 0.03838 0.03876 -0.00042 -0.00439 17 8 C 1S -0.00591 -0.04888 0.01513 -0.01819 -0.00292 18 1PX 0.02051 -0.02425 0.02888 -0.01768 -0.00560 19 1PY -0.02159 0.02273 -0.04013 0.01688 0.00289 20 1PZ 0.08166 -0.27360 0.17788 -0.15345 -0.03921 21 9 H 1S 0.00154 0.00834 -0.00497 0.00478 0.00412 22 10 H 1S -0.00033 0.03286 -0.01374 0.00830 0.00285 6 7 8 9 10 6 3 H 1S 0.84479 7 4 C 1S -0.00411 1.19305 8 1PX 0.01820 -0.01221 0.94298 9 1PY 0.06752 0.09948 -0.05607 1.02218 10 1PZ 0.00078 0.10250 -0.05472 -0.00144 0.89990 11 5 H 1S 0.04538 0.61783 -0.45856 0.57695 -0.10846 12 6 C 1S -0.00501 0.26713 0.45419 -0.01089 -0.04371 13 1PX 0.00796 -0.48752 -0.66322 0.00713 0.13659 14 1PY 0.00525 -0.01444 -0.02877 0.09801 0.07281 15 1PZ 0.03073 0.05787 -0.00431 0.02581 0.37082 16 7 H 1S -0.00365 -0.02613 -0.02742 0.01266 0.00721 17 8 C 1S -0.00054 -0.01573 -0.02012 0.00846 0.00103 18 1PX -0.00407 0.02502 0.04136 0.00313 0.00352 19 1PY 0.00836 -0.00140 -0.03273 0.00359 0.00452 20 1PZ -0.00667 -0.03861 0.00761 -0.00440 0.04425 21 9 H 1S 0.00122 0.04422 0.05643 -0.00224 -0.00486 22 10 H 1S 0.00831 -0.00963 -0.01679 0.00098 0.01096 11 12 13 14 15 11 5 H 1S 0.82446 12 6 C 1S -0.04084 1.16113 13 1PX 0.06177 0.02894 0.96787 14 1PY -0.00234 0.04612 0.04758 1.02498 15 1PZ -0.01980 -0.00202 0.00274 0.02191 0.96633 16 7 H 1S -0.00079 0.60022 0.35717 0.66668 -0.18326 17 8 C 1S 0.03542 0.28468 0.22678 -0.38382 0.14241 18 1PX -0.04361 -0.28100 -0.12048 0.38138 0.04668 19 1PY 0.04851 0.39147 0.30790 -0.47434 -0.05064 20 1PZ -0.02060 0.11561 0.02991 0.12142 0.88980 21 9 H 1S -0.01596 -0.02877 -0.00051 0.01842 -0.03795 22 10 H 1S 0.00358 -0.01812 -0.02038 0.02667 -0.04911 16 17 18 19 20 16 7 H 1S 0.86168 17 8 C 1S -0.03078 1.16315 18 1PX 0.01684 0.02408 1.08555 19 1PY -0.03676 -0.05020 0.06781 1.04411 20 1PZ -0.04780 0.03591 0.00229 -0.02684 0.98720 21 9 H 1S -0.00984 0.56664 0.78839 0.11140 -0.13638 22 10 H 1S 0.06219 0.58474 -0.34362 -0.70315 -0.11804 21 22 21 9 H 1S 0.86555 22 10 H 1S -0.00216 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.16431 2 1PX 0.00000 1.10147 3 1PY 0.00000 0.00000 1.06683 4 1PZ 0.00000 0.00000 0.00000 1.12345 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83728 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84479 7 4 C 1S 0.00000 1.19305 8 1PX 0.00000 0.00000 0.94298 9 1PY 0.00000 0.00000 0.00000 1.02218 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.89990 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.82446 12 6 C 1S 0.00000 1.16113 13 1PX 0.00000 0.00000 0.96787 14 1PY 0.00000 0.00000 0.00000 1.02498 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.96633 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86168 17 8 C 1S 0.00000 1.16315 18 1PX 0.00000 0.00000 1.08555 19 1PY 0.00000 0.00000 0.00000 1.04411 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98720 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.86555 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.16431 2 1PX 1.10147 3 1PY 1.06683 4 1PZ 1.12345 5 2 H 1S 0.83728 6 3 H 1S 0.84479 7 4 C 1S 1.19305 8 1PX 0.94298 9 1PY 1.02218 10 1PZ 0.89990 11 5 H 1S 0.82446 12 6 C 1S 1.16113 13 1PX 0.96787 14 1PY 1.02498 15 1PZ 0.96633 16 7 H 1S 0.86168 17 8 C 1S 1.16315 18 1PX 1.08555 19 1PY 1.04411 20 1PZ 0.98720 21 9 H 1S 0.86555 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.456065 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837280 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058112 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.824455 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120313 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.861682 0.000000 0.000000 0.000000 8 C 0.000000 4.280008 0.000000 0.000000 9 H 0.000000 0.000000 0.865554 0.000000 10 H 0.000000 0.000000 0.000000 0.851739 Mulliken charges: 1 1 C -0.456065 2 H 0.162720 3 H 0.155207 4 C -0.058112 5 H 0.175545 6 C -0.120313 7 H 0.138318 8 C -0.280008 9 H 0.134446 10 H 0.148261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138138 4 C 0.117433 6 C 0.018005 8 C 0.002700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5067 Y= -0.2640 Z= -0.8209 Tot= 1.0001 N-N= 6.811056061768D+01 E-N=-1.100235718453D+02 KE=-1.269253357603D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.947669 -0.944635 2 O -0.885542 -0.887662 3 O -0.797686 -0.796085 4 O -0.704523 -0.698177 5 O -0.569547 -0.537247 6 O -0.528545 -0.474635 7 O -0.482003 -0.463740 8 O -0.472379 -0.467082 9 O -0.455129 -0.428603 10 O -0.362255 -0.350475 11 O -0.286952 -0.297925 12 V -0.044914 -0.292039 13 V 0.027020 -0.247324 14 V 0.137351 -0.201183 15 V 0.155638 -0.176855 16 V 0.164649 -0.169789 17 V 0.209617 -0.209476 18 V 0.215234 -0.197148 19 V 0.227065 -0.190556 20 V 0.227691 -0.191507 21 V 0.233060 -0.202286 22 V 0.252183 -0.191334 Total kinetic energy from orbitals=-1.269253357603D+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 0.088299162 0.026645618 -0.030872621 2 1 0.009806191 -0.015680804 0.041913014 3 1 0.003092096 0.035701305 -0.017171549 4 6 -0.102255956 -0.032089596 -0.091668027 5 1 0.041394612 0.002970906 0.008827501 6 6 -0.109483571 -0.035039208 -0.061903053 7 1 0.017189524 -0.008201272 -0.007622181 8 6 0.028012908 0.053535230 0.152559082 9 1 0.013899002 -0.007133921 -0.001375868 10 1 0.010046032 -0.020708257 0.007313703 ------------------------------------------------------------------- Cartesian Forces: Max 0.152559082 RMS 0.051655389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168754864 RMS 0.042985968 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 0.00230 0.00237 0.00547 0.00773 Eigenvalues --- 0.00989 0.01660 0.14449 0.15379 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21874 0.22190 Eigenvalues --- 0.27651 0.27651 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.59444674D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.10161115 RMS(Int)= 0.00249708 Iteration 2 RMS(Cart)= 0.00281428 RMS(Int)= 0.00040870 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00040866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01109 0.00000 0.01080 0.01080 2.03280 R2 2.02201 0.00009 0.00000 0.00008 0.00008 2.02209 R3 2.91018 -0.10921 0.00000 -0.12711 -0.12711 2.78307 R4 2.02201 0.00393 0.00000 0.00382 0.00382 2.02583 R5 2.92908 -0.09544 0.00000 -0.11329 -0.11329 2.81579 R6 2.02201 -0.00022 0.00000 -0.00021 -0.00021 2.02179 R7 2.92908 -0.16875 0.00000 -0.20031 -0.20031 2.72876 R8 2.02201 0.00019 0.00000 0.00018 0.00018 2.02219 R9 2.02201 -0.00373 0.00000 -0.00363 -0.00363 2.01837 A1 1.55568 0.03531 0.00000 0.06326 0.06421 1.61989 A2 2.00591 0.01674 0.00000 0.03270 0.03357 2.03948 A3 2.57406 -0.05328 0.00000 -0.08172 -0.08094 2.49312 A4 1.64749 0.04042 0.00000 0.06738 0.06756 1.71505 A5 2.10661 -0.01478 0.00000 -0.01748 -0.01736 2.08925 A6 2.41801 -0.02435 0.00000 -0.04147 -0.04167 2.37634 A7 1.95962 0.01621 0.00000 0.02670 0.02656 1.98618 A8 2.17067 -0.01662 0.00000 -0.02078 -0.02093 2.14974 A9 2.08932 0.00372 0.00000 0.00616 0.00598 2.09531 A10 2.03320 0.00482 0.00000 0.01416 0.01337 2.04658 A11 2.16545 -0.00243 0.00000 0.00218 0.00142 2.16687 A12 1.91063 0.01144 0.00000 0.02609 0.02519 1.93583 D1 -1.92606 0.03247 0.00000 0.10884 0.10904 -1.81702 D2 1.61878 0.03542 0.00000 0.10412 0.10359 1.72237 D3 2.01354 0.00314 0.00000 0.01921 0.01974 2.03329 D4 -0.72480 0.00609 0.00000 0.01449 0.01429 -0.71051 D5 2.64105 0.01514 0.00000 0.04446 0.04427 2.68532 D6 -0.12162 0.00399 0.00000 0.00738 0.00705 -0.11457 D7 0.13171 -0.00226 0.00000 -0.00183 -0.00151 0.13020 D8 -2.63096 -0.01341 0.00000 -0.03891 -0.03873 -2.66969 D9 2.85401 0.01822 0.00000 0.05393 0.05408 2.90810 D10 0.37772 -0.00964 0.00000 -0.02796 -0.02820 0.34952 D11 0.11753 0.00428 0.00000 0.01082 0.01105 0.12858 D12 -2.35877 -0.02358 0.00000 -0.07107 -0.07123 -2.43000 Item Value Threshold Converged? Maximum Force 0.168755 0.000450 NO RMS Force 0.042986 0.000300 NO Maximum Displacement 0.262973 0.001800 NO RMS Displacement 0.101661 0.001200 NO Predicted change in Energy=-7.114576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465506 -0.694523 1.656441 2 1 0 -0.315614 -1.757719 1.590825 3 1 0 -1.415768 -0.745165 1.167123 4 6 0 0.740001 0.139915 1.795798 5 1 0 0.650593 0.366730 2.839729 6 6 0 1.317443 0.809215 0.596278 7 1 0 1.871015 1.696600 0.821588 8 6 0 0.836826 0.577880 -0.745595 9 1 0 1.159814 1.258030 -1.505975 10 1 0 -0.125475 0.176333 -0.976952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075713 0.000000 3 H 1.070044 1.554068 0.000000 4 C 1.472737 2.181135 2.413698 0.000000 5 H 1.942191 2.646998 2.881627 1.072022 0.000000 6 C 2.562046 3.200804 3.195685 1.490050 2.381922 7 H 3.445835 4.159975 4.109082 2.156744 2.707559 8 C 3.014109 3.498856 3.237765 2.580671 3.596361 9 H 4.056477 4.567472 4.218041 3.511144 4.465296 10 H 2.794417 3.220277 2.666659 2.904912 3.899434 6 7 8 9 10 6 C 0.000000 7 H 1.069888 0.000000 8 C 1.443998 2.185668 0.000000 9 H 2.155401 2.472995 1.070095 0.000000 10 H 2.226568 3.087382 1.068078 1.761222 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 -1.516678 -0.516450 -0.066620 2 1 0 -1.902152 -0.939148 0.844365 3 1 0 -1.560031 -1.453363 -0.581701 4 6 0 -0.726182 0.720083 0.056080 5 1 0 -1.467642 1.412092 -0.291182 6 6 0 0.762138 0.648368 0.052851 7 1 0 1.236747 1.543076 -0.291975 8 6 0 1.493170 -0.596765 0.071995 9 1 0 2.538719 -0.554774 -0.151989 10 1 0 1.079666 -1.539305 -0.213349 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6947290 5.8342379 4.4337007 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 69.5958427219 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000295 0.002994 0.007024 Ang= 0.88 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) = 0.188716420643 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0147 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 0.066210418 0.011264391 -0.027381064 2 1 0.002420876 -0.009930862 0.041924727 3 1 0.006303739 0.028179546 -0.017923692 4 6 -0.093784178 -0.030472664 -0.057690284 5 1 0.041336928 0.000331923 0.010176251 6 6 -0.078072267 -0.014786411 -0.041091223 7 1 0.019846673 -0.004001756 -0.004020291 8 6 0.018281822 0.045565639 0.100258412 9 1 0.010548287 -0.005801999 -0.006423625 10 1 0.006907701 -0.020347807 0.002170789 ------------------------------------------------------------------- Cartesian Forces: Max 0.100258412 RMS 0.038594316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104221056 RMS 0.029438959 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= -7.16D-02 DEPred=-7.11D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0619D+00 Trust test= 1.01D+00 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00233 0.00491 0.00740 Eigenvalues --- 0.00987 0.01332 0.12869 0.15401 0.15486 Eigenvalues --- 0.16000 0.16000 0.16140 0.22014 0.22229 Eigenvalues --- 0.26308 0.27957 0.34546 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40599 RFO step: Lambda=-2.89076951D-02 EMin= 2.28533798D-03 Quartic linear search produced a step of 1.33901. Iteration 1 RMS(Cart)= 0.13136947 RMS(Int)= 0.07428190 Iteration 2 RMS(Cart)= 0.05412977 RMS(Int)= 0.01626162 Iteration 3 RMS(Cart)= 0.01373964 RMS(Int)= 0.00816032 Iteration 4 RMS(Cart)= 0.00032697 RMS(Int)= 0.00815322 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00815322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 0.00760 0.01446 0.00435 0.01881 2.05161 R2 2.02209 0.00126 0.00011 0.00656 0.00668 2.02877 R3 2.78307 -0.07774 -0.17020 -0.06028 -0.23048 2.55259 R4 2.02583 0.00653 0.00512 0.02236 0.02747 2.05330 R5 2.81579 -0.04940 -0.15170 0.07928 -0.07242 2.74337 R6 2.02179 0.00610 -0.00028 0.03377 0.03349 2.05528 R7 2.72876 -0.10422 -0.26822 0.02020 -0.24802 2.48074 R8 2.02219 0.00406 0.00024 0.02137 0.02161 2.04380 R9 2.01837 0.00096 -0.00486 0.01755 0.01269 2.03106 A1 1.61989 0.02903 0.08598 0.05676 0.14556 1.76545 A2 2.03948 0.01814 0.04495 0.07670 0.12430 2.16378 A3 2.49312 -0.04480 -0.10838 -0.09966 -0.20543 2.28769 A4 1.71505 0.03461 0.09046 0.10917 0.19891 1.91396 A5 2.08925 -0.00632 -0.02325 0.04122 0.01500 2.10425 A6 2.37634 -0.02575 -0.05580 -0.08833 -0.15217 2.22418 A7 1.98618 0.00900 0.03556 -0.00401 0.02484 2.01102 A8 2.14974 -0.00738 -0.02802 0.03851 0.00377 2.15351 A9 2.09531 0.00201 0.00801 0.01416 0.01537 2.11068 A10 2.04658 0.00775 0.01791 0.07574 0.07475 2.12132 A11 2.16687 0.00028 0.00190 0.04601 0.02905 2.19592 A12 1.93583 0.00489 0.03373 -0.00555 0.00886 1.94469 D1 -1.81702 0.03244 0.14601 0.37240 0.52950 -1.28752 D2 1.72237 0.03403 0.13871 0.28623 0.41305 2.13542 D3 2.03329 0.00607 0.02644 0.24088 0.27920 2.31248 D4 -0.71051 0.00766 0.01913 0.15471 0.16275 -0.54776 D5 2.68532 0.01577 0.05928 0.15567 0.20631 2.89163 D6 -0.11457 0.00357 0.00944 -0.00073 -0.00093 -0.11550 D7 0.13020 -0.00287 -0.00202 -0.05224 -0.04461 0.08559 D8 -2.66969 -0.01507 -0.05186 -0.20864 -0.25185 -2.92154 D9 2.90810 0.01757 0.07242 0.13297 0.20699 3.11509 D10 0.34952 -0.00986 -0.03776 -0.09712 -0.13667 0.21285 D11 0.12858 0.00352 0.01480 -0.02982 -0.01322 0.11536 D12 -2.43000 -0.02392 -0.09537 -0.25991 -0.35688 -2.78688 Item Value Threshold Converged? Maximum Force 0.104221 0.000450 NO RMS Force 0.029439 0.000300 NO Maximum Displacement 0.469448 0.001800 NO RMS Displacement 0.168960 0.001200 NO Predicted change in Energy=-1.072223D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408828 -0.710561 1.582748 2 1 0 -0.395630 -1.766873 1.833146 3 1 0 -1.251170 -0.665068 0.918702 4 6 0 0.651747 0.113127 1.728711 5 1 0 0.803135 0.331017 2.782380 6 6 0 1.180626 0.844277 0.591511 7 1 0 1.863267 1.654270 0.838095 8 6 0 0.763284 0.664871 -0.640134 9 1 0 1.161539 1.243607 -1.462431 10 1 0 -0.114643 0.118630 -0.933466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085665 0.000000 3 H 1.073576 1.667972 0.000000 4 C 1.350773 2.154602 2.209704 0.000000 5 H 1.998213 2.596002 2.947142 1.086560 0.000000 6 C 2.434428 3.293076 2.880765 1.451729 2.281631 7 H 3.362938 4.218646 3.884011 2.153161 2.579752 8 C 2.864763 3.656990 2.873453 2.434808 3.438989 9 H 3.944355 4.727430 3.890244 3.423633 4.356569 10 H 2.665602 3.359795 2.310066 2.770302 3.833397 6 7 8 9 10 6 C 0.000000 7 H 1.087608 0.000000 8 C 1.312750 2.091420 0.000000 9 H 2.092488 2.439977 1.081533 0.000000 10 H 2.128342 3.067368 1.074792 1.781577 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 -1.444246 -0.487605 -0.051876 2 1 0 -2.172842 -0.794022 0.692385 3 1 0 -1.249655 -1.419575 -0.547994 4 6 0 -0.711230 0.643984 0.030466 5 1 0 -1.340434 1.503553 -0.183672 6 6 0 0.739294 0.586637 0.015926 7 1 0 1.238978 1.536833 -0.158245 8 6 0 1.418250 -0.536347 0.051106 9 1 0 2.499127 -0.545392 0.014532 10 1 0 1.012413 -1.521412 -0.090737 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2465553 6.3372871 4.8517473 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 71.1858013838 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.002478 0.009029 0.001699 Ang= 1.09 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) = 0.977583178720E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0075 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 0.001585770 -0.029581551 -0.020171295 2 1 -0.006608836 0.007059387 0.030512615 3 1 0.006553054 0.008593785 -0.015613250 4 6 -0.034623882 -0.001565655 0.005322721 5 1 0.031733923 -0.004058549 0.000324577 6 6 -0.001454168 0.023370306 0.038672248 7 1 0.011093399 -0.002824929 0.000474865 8 6 -0.014029274 0.012222498 -0.034746559 9 1 0.002989795 -0.002209438 -0.003669193 10 1 0.002760220 -0.011005854 -0.001106728 ------------------------------------------------------------------- Cartesian Forces: Max 0.038672248 RMS 0.017135408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039848480 RMS 0.012784295 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 2 3 DE= -9.10D-02 DEPred=-1.07D-01 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1811D+00 Trust test= 8.48D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00247 0.00292 0.00428 Eigenvalues --- 0.00506 0.00721 0.11112 0.15839 0.15932 Eigenvalues --- 0.16000 0.16005 0.16169 0.22050 0.22110 Eigenvalues --- 0.27641 0.28296 0.36566 0.37203 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.57597 RFO step: Lambda=-4.06566106D-02 EMin= 2.30051046D-03 Quartic linear search produced a step of 0.30992. Iteration 1 RMS(Cart)= 0.09581042 RMS(Int)= 0.08955881 Iteration 2 RMS(Cart)= 0.04976320 RMS(Int)= 0.03794867 Iteration 3 RMS(Cart)= 0.03513121 RMS(Int)= 0.00736364 Iteration 4 RMS(Cart)= 0.00230207 RMS(Int)= 0.00701079 Iteration 5 RMS(Cart)= 0.00000559 RMS(Int)= 0.00701079 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00701079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05161 0.00009 0.00583 -0.00438 0.00145 2.05306 R2 2.02877 0.00488 0.00207 0.00954 0.01160 2.04037 R3 2.55259 0.00786 -0.07143 0.08412 0.01269 2.56528 R4 2.05330 0.00392 0.00851 -0.00080 0.00771 2.06101 R5 2.74337 0.01064 -0.02244 0.02909 0.00665 2.75002 R6 2.05528 0.00497 0.01038 -0.00217 0.00821 2.06349 R7 2.48074 0.03985 -0.07687 0.17421 0.09735 2.57808 R8 2.04380 0.00271 0.00670 -0.00256 0.00414 2.04794 R9 2.03106 0.00364 0.00393 0.00245 0.00638 2.03745 A1 1.76545 0.01454 0.04511 0.06070 0.09466 1.86011 A2 2.16378 0.00759 0.03852 0.02195 0.04938 2.21316 A3 2.28769 -0.01855 -0.06367 -0.00757 -0.08233 2.20536 A4 1.91396 0.01788 0.06165 0.05144 0.10983 2.02378 A5 2.10425 0.00888 0.00465 0.03363 0.03379 2.13804 A6 2.22418 -0.02477 -0.04716 -0.06034 -0.11360 2.11058 A7 2.01102 -0.00355 0.00770 -0.00910 -0.00660 2.00443 A8 2.15351 0.00635 0.00117 0.02212 0.01809 2.17160 A9 2.11068 -0.00196 0.00476 -0.00315 -0.00358 2.10709 A10 2.12132 0.00334 0.02317 0.00628 0.01563 2.13695 A11 2.19592 -0.00113 0.00900 -0.00106 -0.00587 2.19006 A12 1.94469 0.00004 0.00275 0.02236 0.01129 1.95598 D1 -1.28752 0.02624 0.16410 0.45124 0.62425 -0.66327 D2 2.13542 0.02388 0.12801 0.37906 0.49903 2.63446 D3 2.31248 0.01038 0.08653 0.18766 0.28222 2.59471 D4 -0.54776 0.00802 0.05044 0.11548 0.15701 -0.39075 D5 2.89163 0.00904 0.06394 0.10015 0.15635 3.04798 D6 -0.11550 0.00215 -0.00029 0.01776 0.00966 -0.10584 D7 0.08559 -0.00265 -0.01383 -0.00946 -0.01548 0.07011 D8 -2.92154 -0.00954 -0.07805 -0.09186 -0.16217 -3.08371 D9 3.11509 0.00723 0.06415 0.08733 0.15130 -3.01680 D10 0.21285 -0.00528 -0.04236 -0.06877 -0.11107 0.10178 D11 0.11536 0.00002 -0.00410 0.00069 -0.00347 0.11189 D12 -2.78688 -0.01249 -0.11061 -0.15542 -0.26584 -3.05272 Item Value Threshold Converged? Maximum Force 0.039848 0.000450 NO RMS Force 0.012784 0.000300 NO Maximum Displacement 0.573115 0.001800 NO RMS Displacement 0.159617 0.001200 NO Predicted change in Energy=-4.621790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403034 -0.792315 1.567092 2 1 0 -0.562135 -1.703841 2.136426 3 1 0 -1.157160 -0.776066 0.794551 4 6 0 0.617062 0.091088 1.714633 5 1 0 0.942968 0.277205 2.738665 6 6 0 1.119410 0.896733 0.611762 7 1 0 1.879072 1.630675 0.888531 8 6 0 0.712660 0.769339 -0.684208 9 1 0 1.186903 1.305763 -1.497716 10 1 0 -0.082420 0.128716 -1.030475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086432 0.000000 3 H 1.079717 1.736505 0.000000 4 C 1.357485 2.188650 2.178617 0.000000 5 H 2.080427 2.559799 3.049507 1.090640 0.000000 6 C 2.466450 3.451837 2.830978 1.455246 2.222310 7 H 3.396959 4.316912 3.875556 2.155328 2.476119 8 C 2.958359 3.962032 2.840991 2.494714 3.465731 9 H 4.040159 5.032280 3.883701 3.481285 4.366275 10 H 2.774607 3.690210 2.303131 2.833074 3.908949 6 7 8 9 10 6 C 0.000000 7 H 1.091951 0.000000 8 C 1.364263 2.139141 0.000000 9 H 2.149828 2.505762 1.083722 0.000000 10 H 2.175129 3.128244 1.078170 1.793024 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 -1.473632 -0.516202 -0.020644 2 1 0 -2.455890 -0.665616 0.418877 3 1 0 -1.160080 -1.474404 -0.407069 4 6 0 -0.729823 0.618734 0.017224 5 1 0 -1.281979 1.554636 -0.076082 6 6 0 0.724879 0.601797 -0.018792 7 1 0 1.193937 1.586299 -0.074448 8 6 0 1.484321 -0.530651 0.026176 9 1 0 2.564354 -0.503276 0.111236 10 1 0 1.105183 -1.539709 0.003703 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3353980 6.0185060 4.6224150 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 70.5676854053 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005064 0.003677 -0.004854 Ang= 0.91 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) = 0.624072316997E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0048 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 0.010683099 -0.001437022 -0.002487187 2 1 -0.000810531 0.012066389 0.011531679 3 1 0.008267501 0.000601768 -0.008937068 4 6 -0.036809518 -0.014401670 0.001218994 5 1 0.016278214 -0.004512988 -0.004111251 6 6 -0.012896960 0.004076923 -0.028802946 7 1 0.001750602 -0.001310023 -0.002160939 8 6 0.013865970 0.005285705 0.027331079 9 1 -0.001708793 0.001344453 0.003132864 10 1 0.001380417 -0.001713534 0.003284775 ------------------------------------------------------------------- Cartesian Forces: Max 0.036809518 RMS 0.012159580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036554608 RMS 0.009005401 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 4 DE= -3.54D-02 DEPred=-4.62D-02 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-01 DXNew= 1.4270D+00 2.9319D+00 Trust test= 7.65D-01 RLast= 9.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00230 0.00230 0.00232 0.00262 Eigenvalues --- 0.00287 0.01711 0.05890 0.15981 0.16000 Eigenvalues --- 0.16012 0.16091 0.16238 0.22016 0.22211 Eigenvalues --- 0.27617 0.30243 0.36641 0.37215 0.37223 Eigenvalues --- 0.37230 0.37230 0.37354 0.63768 RFO step: Lambda=-2.64820035D-02 EMin= 2.04537594D-03 Quartic linear search produced a step of 0.53035. Iteration 1 RMS(Cart)= 0.10627075 RMS(Int)= 0.10008408 Iteration 2 RMS(Cart)= 0.07727589 RMS(Int)= 0.03187662 Iteration 3 RMS(Cart)= 0.02996976 RMS(Int)= 0.00589486 Iteration 4 RMS(Cart)= 0.00133388 RMS(Int)= 0.00576962 Iteration 5 RMS(Cart)= 0.00000262 RMS(Int)= 0.00576962 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00576962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05306 -0.00396 0.00077 -0.01185 -0.01108 2.04198 R2 2.04037 0.00063 0.00615 0.00311 0.00927 2.04964 R3 2.56528 -0.02095 0.00673 -0.09117 -0.08444 2.48084 R4 2.06101 0.00023 0.00409 0.00476 0.00885 2.06986 R5 2.75002 0.00297 0.00352 0.03209 0.03562 2.78564 R6 2.06349 -0.00021 0.00435 0.00534 0.00969 2.07318 R7 2.57808 -0.03655 0.05163 -0.14163 -0.09000 2.48808 R8 2.04794 -0.00243 0.00219 -0.00401 -0.00182 2.04612 R9 2.03745 -0.00105 0.00339 -0.00033 0.00306 2.04050 A1 1.86011 0.01040 0.05020 0.06285 0.10623 1.96634 A2 2.21316 -0.00535 0.02619 -0.03596 -0.01660 2.19656 A3 2.20536 -0.00486 -0.04366 -0.03506 -0.08554 2.11982 A4 2.02378 0.00710 0.05825 0.05882 0.11036 2.13415 A5 2.13804 0.00560 0.01792 0.03897 0.05043 2.18847 A6 2.11058 -0.01212 -0.06025 -0.08363 -0.15018 1.96039 A7 2.00443 0.00108 -0.00350 0.00217 -0.00302 2.00140 A8 2.17160 0.00153 0.00959 0.01501 0.02291 2.19451 A9 2.10709 -0.00262 -0.00190 -0.01623 -0.01983 2.08727 A10 2.13695 0.00022 0.00829 0.00850 0.00974 2.14670 A11 2.19006 -0.00356 -0.00311 -0.01962 -0.02977 2.16028 A12 1.95598 0.00335 0.00599 0.01594 0.01484 1.97082 D1 -0.66327 0.01290 0.33107 0.26067 0.60056 -0.06271 D2 2.63446 0.00982 0.26466 0.16651 0.42253 3.05699 D3 2.59471 0.00985 0.14968 0.36100 0.51932 3.11403 D4 -0.39075 0.00677 0.08327 0.26685 0.34130 -0.04945 D5 3.04798 0.00260 0.08292 -0.00172 0.07155 3.11953 D6 -0.10584 0.00199 0.00512 0.08700 0.08255 -0.02329 D7 0.07011 -0.00240 -0.00821 -0.11354 -0.11218 -0.04207 D8 -3.08371 -0.00301 -0.08601 -0.02482 -0.10118 3.09830 D9 -3.01680 -0.00183 0.08024 -0.24125 -0.16065 3.10574 D10 0.10178 -0.00117 -0.05891 0.04081 -0.01837 0.08341 D11 0.11189 -0.00245 -0.00184 -0.14745 -0.14902 -0.03713 D12 -3.05272 -0.00178 -0.14099 0.13461 -0.00674 -3.05946 Item Value Threshold Converged? Maximum Force 0.036555 0.000450 NO RMS Force 0.009005 0.000300 NO Maximum Displacement 0.453969 0.001800 NO RMS Displacement 0.192854 0.001200 NO Predicted change in Energy=-2.354245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410616 -0.835684 1.578239 2 1 0 -0.767017 -1.485871 2.364279 3 1 0 -0.916929 -1.005000 0.634109 4 6 0 0.551321 0.050618 1.690469 5 1 0 1.054355 0.250476 2.642699 6 6 0 1.098060 0.861410 0.587451 7 1 0 1.886231 1.564890 0.883225 8 6 0 0.721329 0.799332 -0.672610 9 1 0 1.131611 1.440090 -1.442978 10 1 0 -0.095016 0.187037 -1.025622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080567 0.000000 3 H 1.084621 1.801999 0.000000 4 C 1.312802 2.133737 2.094274 0.000000 5 H 2.111625 2.531762 3.081659 1.095322 0.000000 6 C 2.477477 3.485019 2.746970 1.474095 2.144574 7 H 3.394304 4.305855 3.811049 2.174085 2.348499 8 C 3.003481 4.081669 2.765324 2.484677 3.376896 9 H 4.084771 5.163452 3.806477 3.476471 4.256043 10 H 2.815253 3.839483 2.202543 2.795265 3.844692 6 7 8 9 10 6 C 0.000000 7 H 1.097078 0.000000 8 C 1.316637 2.088947 0.000000 9 H 2.111548 2.448723 1.082759 0.000000 10 H 2.116652 3.076933 1.079788 1.802482 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 -1.504121 -0.497431 -0.005335 2 1 0 -2.582150 -0.505212 0.068261 3 1 0 -1.081142 -1.495129 -0.051058 4 6 0 -0.741061 0.570832 -0.004886 5 1 0 -1.154466 1.584941 0.015377 6 6 0 0.733029 0.567017 -0.004326 7 1 0 1.193561 1.562517 -0.025998 8 6 0 1.499241 -0.503416 0.020695 9 1 0 2.580429 -0.455568 -0.012623 10 1 0 1.121232 -1.513562 -0.030845 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2332466 5.8882272 4.6110733 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 70.9113974481 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002816 0.000946 0.002310 Ang= 0.43 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) = 0.488822333368E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.020767176 -0.020449215 -0.007070095 2 1 -0.000083647 0.002773153 0.001421200 3 1 -0.002058553 -0.002523663 0.000150236 4 6 0.025862800 0.021214813 0.004679033 5 1 -0.000841309 -0.001888422 0.001777751 6 6 0.007574470 0.002768173 0.022800803 7 1 0.000578477 -0.001503621 0.001932706 8 6 -0.012926580 0.005257343 -0.022565161 9 1 0.001435265 -0.002267467 -0.001049216 10 1 0.001226252 -0.003381093 -0.002077257 ------------------------------------------------------------------- Cartesian Forces: Max 0.025862800 RMS 0.010628228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030893876 RMS 0.007467074 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 4 5 DE= -1.35D-02 DEPred=-2.35D-02 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 2.4000D+00 3.1230D+00 Trust test= 5.74D-01 RLast= 1.04D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00234 0.00236 0.00254 Eigenvalues --- 0.00583 0.01306 0.06147 0.15993 0.16000 Eigenvalues --- 0.16020 0.16078 0.16175 0.21990 0.22229 Eigenvalues --- 0.27833 0.31680 0.36703 0.37171 0.37223 Eigenvalues --- 0.37230 0.37232 0.37373 0.71099 RFO step: Lambda=-5.93473105D-03 EMin= 2.29947755D-03 Quartic linear search produced a step of -0.12801. Iteration 1 RMS(Cart)= 0.07395008 RMS(Int)= 0.00896207 Iteration 2 RMS(Cart)= 0.00915284 RMS(Int)= 0.00415305 Iteration 3 RMS(Cart)= 0.00011493 RMS(Int)= 0.00415123 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00415123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04198 -0.00061 0.00142 -0.00966 -0.00825 2.03373 R2 2.04964 0.00122 -0.00119 -0.00247 -0.00366 2.04598 R3 2.48084 0.03089 0.01081 0.07400 0.08480 2.56564 R4 2.06986 0.00081 -0.00113 -0.00577 -0.00690 2.06296 R5 2.78564 0.00041 -0.00456 0.00429 -0.00027 2.78536 R6 2.07318 -0.00003 -0.00124 -0.00997 -0.01121 2.06197 R7 2.48808 0.02754 0.01152 -0.00306 0.00846 2.49655 R8 2.04612 -0.00005 0.00023 -0.00913 -0.00889 2.03723 R9 2.04050 0.00167 -0.00039 -0.00316 -0.00355 2.03696 A1 1.96634 -0.00071 -0.01360 -0.01897 -0.03248 1.93386 A2 2.19656 -0.00468 0.00212 -0.06752 -0.06531 2.13125 A3 2.11982 0.00544 0.01095 0.08671 0.09775 2.21757 A4 2.13415 -0.00279 -0.01413 -0.05603 -0.07014 2.06401 A5 2.18847 0.00025 -0.00646 -0.00078 -0.00725 2.18122 A6 1.96039 0.00255 0.01923 0.05754 0.07673 2.03712 A7 2.00140 -0.00225 0.00039 -0.00178 -0.00147 1.99993 A8 2.19451 -0.00018 -0.00293 -0.00609 -0.00910 2.18541 A9 2.08727 0.00242 0.00254 0.00789 0.01034 2.09761 A10 2.14670 0.00065 -0.00125 0.00190 -0.01295 2.13374 A11 2.16028 0.00100 0.00381 0.00834 -0.00145 2.15884 A12 1.97082 -0.00114 -0.00190 0.01827 0.00251 1.97333 D1 -0.06271 0.00154 -0.07688 0.16585 0.08942 0.02671 D2 3.05699 0.00238 -0.05409 0.21131 0.15676 -3.06944 D3 3.11403 -0.00013 -0.06648 0.15749 0.09147 -3.07769 D4 -0.04945 0.00072 -0.04369 0.20295 0.15880 0.10935 D5 3.11953 -0.00003 -0.00916 -0.03105 -0.04062 3.07890 D6 -0.02329 -0.00065 -0.01057 -0.00499 -0.01607 -0.03936 D7 -0.04207 0.00068 0.01436 0.00932 0.02419 -0.01788 D8 3.09830 0.00006 0.01295 0.03537 0.04874 -3.13615 D9 3.10574 0.00274 0.02056 0.08146 0.10086 -3.07658 D10 0.08341 -0.00283 0.00235 -0.23436 -0.23094 -0.14753 D11 -0.03713 0.00208 0.01908 0.10868 0.12668 0.08955 D12 -3.05946 -0.00348 0.00086 -0.20714 -0.20512 3.01860 Item Value Threshold Converged? Maximum Force 0.030894 0.000450 NO RMS Force 0.007467 0.000300 NO Maximum Displacement 0.217969 0.001800 NO RMS Displacement 0.076836 0.001200 NO Predicted change in Energy=-4.117252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427516 -0.839365 1.558289 2 1 0 -0.807778 -1.387184 2.402984 3 1 0 -0.948402 -1.120344 0.651681 4 6 0 0.597913 0.043071 1.672703 5 1 0 1.059699 0.174552 2.653115 6 6 0 1.110713 0.888786 0.579846 7 1 0 1.900199 1.581998 0.874414 8 6 0 0.671617 0.872757 -0.666061 9 1 0 1.121111 1.470841 -1.442238 10 1 0 -0.024229 0.142184 -1.045472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076204 0.000000 3 H 1.082686 1.777088 0.000000 4 C 1.357678 2.134224 2.187946 0.000000 5 H 2.106770 2.447255 3.116883 1.091669 0.000000 6 C 2.511973 3.490628 2.877797 1.473952 2.193440 7 H 3.427673 4.299501 3.932783 2.168296 2.418909 8 C 3.014497 4.088397 2.886755 2.482665 3.413946 9 H 4.091266 5.164751 3.921940 3.466282 4.296050 10 H 2.811700 3.852891 2.308333 2.790226 3.854283 6 7 8 9 10 6 C 0.000000 7 H 1.091146 0.000000 8 C 1.321115 2.094158 0.000000 9 H 2.104214 2.446673 1.078053 0.000000 10 H 2.118293 3.076109 1.077911 1.798487 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 -1.516671 -0.504736 -0.013333 2 1 0 -2.589540 -0.432417 -0.057339 3 1 0 -1.202459 -1.539987 0.028307 4 6 0 -0.720149 0.594131 0.023204 5 1 0 -1.195384 1.576885 0.032605 6 6 0 0.753380 0.570798 -0.003246 7 1 0 1.222659 1.555551 -0.028525 8 6 0 1.497768 -0.520451 -0.023453 9 1 0 2.574428 -0.483290 0.016807 10 1 0 1.104326 -1.515198 0.109117 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5893307 5.8317253 4.5471122 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 70.6117930578 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000150 -0.000005 0.005496 Ang= 0.63 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) = 0.496668107991E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0038 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 0.020063234 0.013040335 0.000774658 2 1 0.000624271 -0.001123810 0.002601129 3 1 0.003156152 0.006032200 0.000235445 4 6 -0.024925745 -0.015416556 -0.007059227 5 1 0.001925345 0.002576474 -0.001476200 6 6 0.002134115 -0.002955296 0.024470853 7 1 0.001042611 0.001614325 0.002389072 8 6 0.005305223 -0.010829273 -0.019672722 9 1 -0.003221833 0.004474368 -0.001957701 10 1 -0.006103371 0.002587233 -0.000305307 ------------------------------------------------------------------- Cartesian Forces: Max 0.024925745 RMS 0.009629025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029978953 RMS 0.007133534 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 7.85D-04 DEPred=-4.12D-03 R=-1.91D-01 Trust test=-1.91D-01 RLast= 4.76D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55852. Iteration 1 RMS(Cart)= 0.04328932 RMS(Int)= 0.00232975 Iteration 2 RMS(Cart)= 0.00224172 RMS(Int)= 0.00105230 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00105230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03373 0.00239 0.00460 0.00000 0.00460 2.03834 R2 2.04598 -0.00328 0.00204 0.00000 0.00204 2.04802 R3 2.56564 -0.02998 -0.04737 0.00000 -0.04737 2.51828 R4 2.06296 -0.00020 0.00386 0.00000 0.00386 2.06681 R5 2.78536 -0.00688 0.00015 0.00000 0.00015 2.78552 R6 2.06197 0.00242 0.00626 0.00000 0.00626 2.06823 R7 2.49655 0.02207 -0.00473 0.00000 -0.00473 2.49182 R8 2.03723 0.00255 0.00497 0.00000 0.00497 2.04219 R9 2.03696 0.00229 0.00198 0.00000 0.00198 2.03894 A1 1.93386 0.00471 0.01814 0.00000 0.01814 1.95200 A2 2.13125 0.00175 0.03648 0.00000 0.03647 2.16773 A3 2.21757 -0.00643 -0.05459 0.00000 -0.05459 2.16297 A4 2.06401 0.00388 0.03917 0.00000 0.03932 2.10332 A5 2.18122 -0.00051 0.00405 0.00000 0.00419 2.18542 A6 2.03712 -0.00333 -0.04286 0.00000 -0.04271 1.99442 A7 1.99993 -0.00161 0.00082 0.00000 0.00084 2.00077 A8 2.18541 -0.00013 0.00508 0.00000 0.00511 2.19052 A9 2.09761 0.00174 -0.00578 0.00000 -0.00576 2.09186 A10 2.13374 0.00214 0.00723 0.00000 0.01068 2.14443 A11 2.15884 0.00100 0.00081 0.00000 0.00426 2.16310 A12 1.97333 -0.00151 -0.00140 0.00000 0.00205 1.97538 D1 0.02671 -0.00024 -0.04995 0.00000 -0.05025 -0.02353 D2 -3.06944 -0.00119 -0.08755 0.00000 -0.08725 3.12650 D3 -3.07769 -0.00145 -0.05109 0.00000 -0.05139 -3.12908 D4 0.10935 -0.00241 -0.08869 0.00000 -0.08839 0.02095 D5 3.07890 0.00034 0.02269 0.00000 0.02300 3.10190 D6 -0.03936 0.00062 0.00898 0.00000 0.00931 -0.03006 D7 -0.01788 -0.00077 -0.01351 0.00000 -0.01384 -0.03172 D8 -3.13615 -0.00049 -0.02722 0.00000 -0.02753 3.11951 D9 -3.07658 -0.00456 -0.05633 0.00000 -0.05629 -3.13287 D10 -0.14753 0.00513 0.12898 0.00000 0.12896 -0.01857 D11 0.08955 -0.00422 -0.07075 0.00000 -0.07073 0.01882 D12 3.01860 0.00547 0.11456 0.00000 0.11452 3.13312 Item Value Threshold Converged? Maximum Force 0.029979 0.000450 NO RMS Force 0.007134 0.000300 NO Maximum Displacement 0.120874 0.001800 NO RMS Displacement 0.043077 0.001200 NO Predicted change in Energy=-1.373247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418160 -0.836852 1.569417 2 1 0 -0.786150 -1.442931 2.382262 3 1 0 -0.929266 -1.056380 0.639294 4 6 0 0.572000 0.047732 1.683234 5 1 0 1.057023 0.217125 2.648770 6 6 0 1.104241 0.873837 0.584581 7 1 0 1.893464 1.572214 0.879939 8 6 0 0.699864 0.832647 -0.669822 9 1 0 1.126635 1.453888 -1.444289 10 1 0 -0.066322 0.166017 -1.034125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078641 0.000000 3 H 1.083767 1.791045 0.000000 4 C 1.332614 2.134312 2.136042 0.000000 5 H 2.109985 2.494814 3.099218 1.093710 0.000000 6 C 2.492802 3.488932 2.804261 1.474032 2.166651 7 H 3.409191 4.304463 3.864611 2.171542 2.380055 8 C 3.008554 4.086773 2.817139 2.483811 3.394036 9 H 4.088558 5.166507 3.856098 3.473657 4.276395 10 H 2.812111 3.844290 2.244829 2.793830 3.850744 6 7 8 9 10 6 C 0.000000 7 H 1.094459 0.000000 8 C 1.318614 2.091268 0.000000 9 H 2.110278 2.450319 1.080681 0.000000 10 H 2.119300 3.079252 1.078959 1.802774 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 -1.509479 -0.501058 -0.009015 2 1 0 -2.587547 -0.473589 0.012912 3 1 0 -1.132039 -1.516965 -0.013602 4 6 0 -0.732101 0.581197 0.007307 5 1 0 -1.173496 1.581760 0.022945 6 6 0 0.741841 0.569264 -0.003734 7 1 0 1.205948 1.560188 -0.026461 8 6 0 1.499044 -0.510257 0.001023 9 1 0 2.578943 -0.469154 0.000370 10 1 0 1.112359 -1.517118 0.030355 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9420409 5.8634947 4.5812535 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 70.7735697456 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000107 -0.000016 0.002318 Ang= 0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000059 -0.000014 -0.003181 Ang= -0.36 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) = 0.474248779490E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.001586851 -0.004220995 -0.003539863 2 1 0.000295134 0.001052496 0.001816474 3 1 0.000339886 0.001449421 0.000554202 4 6 0.002234681 0.003464219 -0.000797606 5 1 0.000294261 0.000079636 0.000184372 6 6 0.005139487 0.000195304 0.023188633 7 1 0.000759898 -0.000130717 0.002080265 8 6 -0.005153147 -0.002119556 -0.021140391 9 1 -0.000652725 0.000634043 -0.001185928 10 1 -0.001670625 -0.000403850 -0.001160158 ------------------------------------------------------------------- Cartesian Forces: Max 0.023188633 RMS 0.006086122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024694597 RMS 0.004436262 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00240 0.00319 Eigenvalues --- 0.00625 0.01960 0.07352 0.15083 0.16001 Eigenvalues --- 0.16016 0.16090 0.16200 0.21969 0.22137 Eigenvalues --- 0.27561 0.36511 0.36838 0.37211 0.37220 Eigenvalues --- 0.37229 0.37292 0.44464 0.56873 RFO step: Lambda=-2.85707813D-03 EMin= 2.29722929D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.05230551 RMS(Int)= 0.00568132 Iteration 2 RMS(Cart)= 0.00504006 RMS(Int)= 0.00350997 Iteration 3 RMS(Cart)= 0.00001043 RMS(Int)= 0.00350995 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00350995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03834 0.00068 0.00000 0.00141 0.00141 2.03975 R2 2.04802 -0.00093 0.00000 -0.00551 -0.00551 2.04252 R3 2.51828 0.00195 0.00001 0.04295 0.04295 2.56123 R4 2.06681 0.00031 0.00000 -0.00281 -0.00281 2.06401 R5 2.78552 -0.00292 0.00000 -0.03621 -0.03621 2.74931 R6 2.06823 0.00103 0.00000 -0.00364 -0.00364 2.06458 R7 2.49182 0.02469 0.00000 0.07716 0.07716 2.56898 R8 2.04219 0.00096 0.00000 -0.00099 -0.00099 2.04120 R9 2.03894 0.00183 0.00000 0.00277 0.00277 2.04170 A1 1.95200 0.00182 0.00000 -0.00448 -0.00962 1.94238 A2 2.16773 -0.00176 0.00000 -0.03229 -0.03738 2.13035 A3 2.16297 -0.00002 0.00001 0.04222 0.03715 2.20013 A4 2.10332 0.00023 0.00000 -0.03381 -0.03382 2.06950 A5 2.18542 -0.00015 0.00000 -0.01552 -0.01553 2.16989 A6 1.99442 -0.00008 0.00000 0.04938 0.04938 2.04380 A7 2.00077 -0.00194 0.00000 -0.00842 -0.00844 1.99234 A8 2.19052 -0.00016 0.00000 -0.01366 -0.01367 2.17684 A9 2.09186 0.00210 0.00000 0.02200 0.02199 2.11384 A10 2.14443 0.00079 0.00000 0.00169 -0.00861 2.13582 A11 2.16310 0.00036 0.00000 0.00755 -0.00274 2.16036 A12 1.97538 -0.00113 0.00000 -0.00327 -0.01385 1.96153 D1 -0.02353 0.00082 0.00001 0.12408 0.12369 0.10015 D2 3.12650 0.00077 0.00001 0.11568 0.11546 -3.04123 D3 -3.12908 -0.00074 0.00001 -0.08021 -0.07998 3.07413 D4 0.02095 -0.00079 0.00001 -0.08861 -0.08820 -0.06725 D5 3.10190 0.00011 0.00000 -0.00160 -0.00148 3.10042 D6 -0.03006 -0.00011 0.00000 0.00786 0.00790 -0.02215 D7 -0.03172 0.00006 0.00000 -0.00920 -0.00924 -0.04096 D8 3.11951 -0.00016 0.00000 0.00027 0.00014 3.11965 D9 -3.13287 -0.00048 0.00001 -0.16833 -0.16734 2.98298 D10 -0.01857 0.00066 -0.00001 0.12014 0.11906 0.10049 D11 0.01882 -0.00068 0.00001 -0.15825 -0.15717 -0.13834 D12 3.13312 0.00046 -0.00001 0.13023 0.12923 -3.02084 Item Value Threshold Converged? Maximum Force 0.024695 0.000450 NO RMS Force 0.004436 0.000300 NO Maximum Displacement 0.137376 0.001800 NO RMS Displacement 0.052383 0.001200 NO Predicted change in Energy=-1.581634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382604 -0.864216 1.538603 2 1 0 -0.815708 -1.378186 2.383194 3 1 0 -0.929852 -1.071992 0.629983 4 6 0 0.603106 0.054616 1.683792 5 1 0 1.031715 0.208520 2.676547 6 6 0 1.138602 0.861800 0.598275 7 1 0 1.901890 1.579052 0.909025 8 6 0 0.737577 0.780177 -0.698106 9 1 0 1.053939 1.491144 -1.447223 10 1 0 -0.085337 0.166383 -1.034830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079387 0.000000 3 H 1.080853 1.783405 0.000000 4 C 1.355344 2.134272 2.174792 0.000000 5 H 2.108548 2.452888 3.110608 1.092225 0.000000 6 C 2.485441 3.467391 2.831795 1.454870 2.181149 7 H 3.403652 4.278290 3.889044 2.147325 2.399937 8 C 2.993611 4.070090 2.823946 2.493583 3.435344 9 H 4.065284 5.138164 3.849659 3.474207 4.318691 10 H 2.788022 3.821260 2.240174 2.806662 3.876067 6 7 8 9 10 6 C 0.000000 7 H 1.092531 0.000000 8 C 1.359444 2.139321 0.000000 9 H 2.141799 2.505724 1.080155 0.000000 10 H 2.156077 3.118217 1.080423 1.795274 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 -1.491114 -0.524671 0.013774 2 1 0 -2.566094 -0.485974 -0.075654 3 1 0 -1.129267 -1.541782 -0.039096 4 6 0 -0.727666 0.595161 0.004651 5 1 0 -1.225947 1.567087 -0.000786 6 6 0 0.727200 0.596198 0.001280 7 1 0 1.173406 1.592271 -0.047328 8 6 0 1.502441 -0.520122 0.031572 9 1 0 2.571911 -0.485737 -0.116024 10 1 0 1.110822 -1.525263 -0.028777 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9483288 5.9289736 4.5735046 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 70.5841802324 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000020 -0.000022 -0.003532 Ang= -0.40 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) = 0.506925127818E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0039 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 0.005986902 0.020988211 0.006505378 2 1 0.003307916 -0.003418627 0.000577208 3 1 0.005834291 0.000056790 -0.001263613 4 6 -0.020643576 -0.024907124 -0.002058999 5 1 0.002038902 0.001864290 -0.001056536 6 6 -0.004844966 -0.000761001 -0.028950990 7 1 0.001161265 -0.000105245 -0.002679476 8 6 -0.003371608 0.015468031 0.029687881 9 1 0.005643680 -0.004534874 -0.000905708 10 1 0.004887194 -0.004650452 0.000144856 ------------------------------------------------------------------- Cartesian Forces: Max 0.029687881 RMS 0.011162883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030074294 RMS 0.007344132 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 DE= 3.27D-03 DEPred=-1.58D-03 R=-2.07D+00 Trust test=-2.07D+00 RLast= 3.79D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77388. Iteration 1 RMS(Cart)= 0.04074340 RMS(Int)= 0.00275444 Iteration 2 RMS(Cart)= 0.00300875 RMS(Int)= 0.00060979 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00060978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03975 0.00075 -0.00109 0.00000 -0.00109 2.03865 R2 2.04252 -0.00190 0.00426 0.00000 0.00426 2.04678 R3 2.56123 -0.02358 -0.03324 0.00000 -0.03324 2.52799 R4 2.06401 0.00010 0.00217 0.00000 0.00217 2.06618 R5 2.74931 0.00630 0.02802 0.00000 0.02802 2.77733 R6 2.06458 -0.00002 0.00282 0.00000 0.00282 2.06740 R7 2.56898 -0.03007 -0.05971 0.00000 -0.05971 2.50927 R8 2.04120 -0.00070 0.00077 0.00000 0.00077 2.04197 R9 2.04170 -0.00113 -0.00214 0.00000 -0.00214 2.03956 A1 1.94238 0.00330 0.00744 0.00000 0.00833 1.95072 A2 2.13035 0.00194 0.02893 0.00000 0.02982 2.16017 A3 2.20013 -0.00439 -0.02875 0.00000 -0.02786 2.17226 A4 2.06950 0.00171 0.02617 0.00000 0.02618 2.09568 A5 2.16989 0.00266 0.01202 0.00000 0.01202 2.18191 A6 2.04380 -0.00437 -0.03821 0.00000 -0.03821 2.00559 A7 1.99234 0.00211 0.00653 0.00000 0.00653 1.99887 A8 2.17684 0.00117 0.01058 0.00000 0.01058 2.18743 A9 2.11384 -0.00325 -0.01702 0.00000 -0.01701 2.09683 A10 2.13582 0.00105 0.00666 0.00000 0.00848 2.14430 A11 2.16036 -0.00024 0.00212 0.00000 0.00394 2.16429 A12 1.96153 0.00146 0.01072 0.00000 0.01254 1.97406 D1 0.10015 -0.00358 -0.09572 0.00000 -0.09570 0.00445 D2 -3.04123 -0.00412 -0.08935 0.00000 -0.08936 -3.13059 D3 3.07413 0.00357 0.06189 0.00000 0.06190 3.13604 D4 -0.06725 0.00303 0.06826 0.00000 0.06824 0.00099 D5 3.10042 0.00102 0.00114 0.00000 0.00112 3.10154 D6 -0.02215 -0.00046 -0.00612 0.00000 -0.00613 -0.02828 D7 -0.04096 0.00048 0.00715 0.00000 0.00716 -0.03380 D8 3.11965 -0.00100 -0.00011 0.00000 -0.00009 3.11956 D9 2.98298 0.00694 0.12950 0.00000 0.12948 3.11246 D10 0.10049 -0.00464 -0.09214 0.00000 -0.09210 0.00838 D11 -0.13834 0.00530 0.12163 0.00000 0.12160 -0.01675 D12 -3.02084 -0.00628 -0.10001 0.00000 -0.09999 -3.12082 Item Value Threshold Converged? Maximum Force 0.030074 0.000450 NO RMS Force 0.007344 0.000300 NO Maximum Displacement 0.107639 0.001800 NO RMS Displacement 0.040637 0.001200 NO Predicted change in Energy=-1.984947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410261 -0.843040 1.562557 2 1 0 -0.792824 -1.429143 2.383507 3 1 0 -0.930131 -1.060107 0.637495 4 6 0 0.579060 0.049263 1.683495 5 1 0 1.051324 0.215328 2.655532 6 6 0 1.112098 0.871030 0.587784 7 1 0 1.895470 1.573762 0.886756 8 6 0 0.708437 0.820812 -0.676222 9 1 0 1.110899 1.463319 -1.446173 10 1 0 -0.070744 0.166072 -1.035470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078810 0.000000 3 H 1.083108 1.789860 0.000000 4 C 1.337754 2.134892 2.145338 0.000000 5 H 2.109731 2.485792 3.102478 1.093374 0.000000 6 C 2.491143 3.484845 2.811132 1.469699 2.170074 7 H 3.407936 4.299375 3.870842 2.166063 2.384637 8 C 3.005332 4.083874 2.819329 2.486020 3.403640 9 H 4.084810 5.163037 3.856833 3.475231 4.287775 10 H 2.807725 3.841290 2.245189 2.797975 3.858103 6 7 8 9 10 6 C 0.000000 7 H 1.094023 0.000000 8 C 1.327846 2.102113 0.000000 9 H 2.118440 2.463799 1.080562 0.000000 10 H 2.128623 3.089100 1.079290 1.802168 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 -1.505441 -0.506451 -0.003922 2 1 0 -2.583827 -0.476332 -0.006663 3 1 0 -1.131968 -1.523009 -0.019735 4 6 0 -0.731135 0.584384 0.006697 5 1 0 -1.185583 1.578783 0.017390 6 6 0 0.738507 0.575440 -0.002560 7 1 0 1.198532 1.567631 -0.031239 8 6 0 1.499862 -0.512404 0.007955 9 1 0 2.579173 -0.472984 -0.025935 10 1 0 1.112916 -1.519904 0.017163 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7121495 5.8770811 4.5784015 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 70.7259155740 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000811 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000020 0.000024 0.002720 Ang= 0.31 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) = 0.471040304102E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 0.000407334 0.001604134 -0.001224712 2 1 0.001027373 0.000125544 0.001429860 3 1 0.001668643 0.001181203 0.000195758 4 6 -0.003302586 -0.003125849 -0.001135437 5 1 0.000685061 0.000465463 -0.000134015 6 6 0.002393356 0.000064582 0.010278264 7 1 0.000797591 -0.000147654 0.000966423 8 6 -0.004305768 0.001802989 -0.008751080 9 1 0.000698336 -0.000686639 -0.000905616 10 1 -0.000069341 -0.001283774 -0.000719446 ------------------------------------------------------------------- Cartesian Forces: Max 0.010278264 RMS 0.002884051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011001337 RMS 0.002199014 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 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00232 0.00256 0.00378 Eigenvalues --- 0.01526 0.02615 0.07362 0.15070 0.16000 Eigenvalues --- 0.16030 0.16107 0.16245 0.21953 0.22306 Eigenvalues --- 0.31013 0.36114 0.36704 0.37170 0.37220 Eigenvalues --- 0.37230 0.37322 0.38977 0.69180 RFO step: Lambda=-1.56106459D-03 EMin= 2.30068539D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.04881500 RMS(Int)= 0.00342988 Iteration 2 RMS(Cart)= 0.00353809 RMS(Int)= 0.00153381 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00153380 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03865 0.00066 0.00000 0.00206 0.00206 2.04072 R2 2.04678 -0.00120 0.00000 -0.00370 -0.00370 2.04307 R3 2.52799 -0.00427 0.00000 -0.02148 -0.02148 2.50651 R4 2.06618 0.00025 0.00000 0.00199 0.00199 2.06817 R5 2.77733 -0.00096 0.00000 -0.02586 -0.02586 2.75147 R6 2.06740 0.00074 0.00000 0.00332 0.00332 2.07072 R7 2.50927 0.01100 0.00000 0.07175 0.07175 2.58102 R8 2.04197 0.00050 0.00000 0.00154 0.00154 2.04351 R9 2.03956 0.00107 0.00000 0.00600 0.00600 2.04557 A1 1.95072 0.00222 0.00000 0.04590 0.04151 1.99223 A2 2.16017 -0.00106 0.00000 -0.02091 -0.02524 2.13493 A3 2.17226 -0.00115 0.00000 -0.02363 -0.02796 2.14430 A4 2.09568 0.00057 0.00000 0.02432 0.02396 2.11964 A5 2.18191 0.00048 0.00000 0.00408 0.00374 2.18564 A6 2.00559 -0.00105 0.00000 -0.02814 -0.02846 1.97712 A7 1.99887 -0.00100 0.00000 -0.01129 -0.01162 1.98725 A8 2.18743 0.00013 0.00000 -0.00240 -0.00273 2.18469 A9 2.09683 0.00087 0.00000 0.01418 0.01384 2.11067 A10 2.14430 0.00055 0.00000 0.00816 0.00567 2.14996 A11 2.16429 -0.00005 0.00000 -0.00371 -0.00621 2.15809 A12 1.97406 -0.00044 0.00000 -0.00045 -0.00295 1.97111 D1 0.00445 -0.00018 0.00000 -0.08493 -0.08431 -0.07986 D2 -3.13059 -0.00034 0.00000 -0.13611 -0.13614 3.01646 D3 3.13604 0.00027 0.00000 0.09924 0.09927 -3.04788 D4 0.00099 0.00011 0.00000 0.04806 0.04744 0.04843 D5 3.10154 0.00032 0.00000 0.04318 0.04266 -3.13898 D6 -0.02828 -0.00019 0.00000 -0.00521 -0.00539 -0.03367 D7 -0.03380 0.00016 0.00000 -0.00582 -0.00564 -0.03944 D8 3.11956 -0.00035 0.00000 -0.05422 -0.05369 3.06587 D9 3.11246 0.00125 0.00000 0.10744 0.10750 -3.06322 D10 0.00838 -0.00059 0.00000 -0.03345 -0.03319 -0.02481 D11 -0.01675 0.00072 0.00000 0.05670 0.05644 0.03969 D12 -3.12082 -0.00111 0.00000 -0.08419 -0.08425 3.07811 Item Value Threshold Converged? Maximum Force 0.011001 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.122450 0.001800 NO RMS Displacement 0.049360 0.001200 NO Predicted change in Energy=-8.407552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440114 -0.807576 1.570322 2 1 0 -0.728026 -1.470263 2.372904 3 1 0 -0.913428 -1.027846 0.623572 4 6 0 0.546648 0.070001 1.694665 5 1 0 1.067470 0.212468 2.646623 6 6 0 1.084790 0.887100 0.616364 7 1 0 1.901476 1.548533 0.926624 8 6 0 0.675566 0.840114 -0.685857 9 1 0 1.145288 1.411282 -1.474849 10 1 0 -0.086341 0.163485 -1.051108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079901 0.000000 3 H 1.081148 1.813911 0.000000 4 C 1.326387 2.111212 2.117624 0.000000 5 H 2.114645 2.475946 3.091128 1.094429 0.000000 6 C 2.471294 3.453824 2.767661 1.456015 2.139481 7 H 3.383585 4.256659 3.827957 2.147442 2.332174 8 C 3.008317 4.082149 2.780068 2.505311 3.413642 9 H 4.087774 5.159245 3.819820 3.493311 4.292987 10 H 2.817803 3.847695 2.215377 2.819341 3.873873 6 7 8 9 10 6 C 0.000000 7 H 1.095779 0.000000 8 C 1.365816 2.145882 0.000000 9 H 2.156757 2.521454 1.081378 0.000000 10 H 2.162321 3.127491 1.082468 1.803736 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 -1.491540 -0.524040 -0.022006 2 1 0 -2.564140 -0.493520 0.099579 3 1 0 -1.072268 -1.520365 -0.001313 4 6 0 -0.744330 0.571710 -0.004317 5 1 0 -1.193024 1.567765 0.061428 6 6 0 0.711458 0.595792 -0.013364 7 1 0 1.138226 1.604838 0.007253 8 6 0 1.516676 -0.507379 -0.003794 9 1 0 2.594791 -0.452679 0.059885 10 1 0 1.142825 -1.522534 0.034054 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4025102 5.8987806 4.5779364 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 70.6830002324 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000061 -0.000040 -0.007142 Ang= -0.82 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) = 0.495711619772E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0038 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 -0.000037380 -0.015979879 -0.002901982 2 1 -0.005012154 0.002090986 0.000997222 3 1 -0.004565331 0.001673455 0.001333315 4 6 0.007721211 0.005783037 0.004400009 5 1 -0.001932153 0.000010812 0.002397551 6 6 -0.007387176 0.004240907 -0.040245349 7 1 -0.002021127 0.000935112 -0.003189853 8 6 0.015454156 -0.003317557 0.031555114 9 1 -0.001882646 0.001552178 0.003145539 10 1 -0.000337400 0.003010948 0.002508435 ------------------------------------------------------------------- Cartesian Forces: Max 0.040245349 RMS 0.010686208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039484618 RMS 0.007904799 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 10 9 DE= 2.47D-03 DEPred=-8.41D-04 R=-2.93D+00 Trust test=-2.93D+00 RLast= 2.77D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80888. Iteration 1 RMS(Cart)= 0.04015276 RMS(Int)= 0.00203706 Iteration 2 RMS(Cart)= 0.00230240 RMS(Int)= 0.00023812 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00023812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04072 0.00079 -0.00167 0.00000 -0.00167 2.03905 R2 2.04307 0.00049 0.00300 0.00000 0.00300 2.04607 R3 2.50651 0.01529 0.01737 0.00000 0.01737 2.52388 R4 2.06817 0.00117 -0.00161 0.00000 -0.00161 2.06656 R5 2.75147 0.00963 0.02092 0.00000 0.02092 2.77239 R6 2.07072 -0.00185 -0.00268 0.00000 -0.00268 2.06804 R7 2.58102 -0.03948 -0.05804 0.00000 -0.05804 2.52298 R8 2.04351 -0.00229 -0.00125 0.00000 -0.00125 2.04226 R9 2.04557 -0.00249 -0.00486 0.00000 -0.00486 2.04071 A1 1.99223 -0.00263 -0.03358 0.00000 -0.03290 1.95933 A2 2.13493 0.00181 0.02041 0.00000 0.02109 2.15602 A3 2.14430 0.00202 0.02262 0.00000 0.02330 2.16760 A4 2.11964 -0.00287 -0.01938 0.00000 -0.01933 2.10031 A5 2.18564 0.00134 -0.00303 0.00000 -0.00297 2.18267 A6 1.97712 0.00161 0.02302 0.00000 0.02308 2.00020 A7 1.98725 0.00330 0.00940 0.00000 0.00945 1.99670 A8 2.18469 -0.00007 0.00221 0.00000 0.00226 2.18696 A9 2.11067 -0.00319 -0.01120 0.00000 -0.01114 2.09953 A10 2.14996 -0.00106 -0.00458 0.00000 -0.00420 2.14577 A11 2.15809 -0.00054 0.00502 0.00000 0.00541 2.16349 A12 1.97111 0.00196 0.00239 0.00000 0.00278 1.97389 D1 -0.07986 0.00346 0.06820 0.00000 0.06814 -0.01172 D2 3.01646 0.00555 0.11012 0.00000 0.11016 3.12662 D3 -3.04788 -0.00506 -0.08030 0.00000 -0.08034 -3.12822 D4 0.04843 -0.00298 -0.03837 0.00000 -0.03832 0.01012 D5 -3.13898 -0.00153 -0.03450 0.00000 -0.03442 3.10978 D6 -0.03367 -0.00032 0.00436 0.00000 0.00439 -0.02928 D7 -0.03944 0.00031 0.00456 0.00000 0.00454 -0.03491 D8 3.06587 0.00151 0.04343 0.00000 0.04335 3.10922 D9 -3.06322 -0.00311 -0.08695 0.00000 -0.08698 3.13298 D10 -0.02481 0.00159 0.02685 0.00000 0.02683 0.00202 D11 0.03969 -0.00170 -0.04565 0.00000 -0.04563 -0.00594 D12 3.07811 0.00301 0.06815 0.00000 0.06818 -3.13690 Item Value Threshold Converged? Maximum Force 0.039485 0.000450 NO RMS Force 0.007905 0.000300 NO Maximum Displacement 0.099852 0.001800 NO RMS Displacement 0.040042 0.001200 NO Predicted change in Energy=-1.146094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415901 -0.836353 1.563998 2 1 0 -0.780866 -1.437411 2.382418 3 1 0 -0.927370 -1.054471 0.634947 4 6 0 0.572889 0.053194 1.685558 5 1 0 1.054531 0.214835 2.653959 6 6 0 1.106895 0.874128 0.593203 7 1 0 1.896766 1.569111 0.894408 8 6 0 0.702195 0.824580 -0.678120 9 1 0 1.117847 1.453914 -1.452151 10 1 0 -0.073658 0.165772 -1.038958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079018 0.000000 3 H 1.082733 1.794926 0.000000 4 C 1.335581 2.130767 2.140440 0.000000 5 H 2.110731 2.484418 3.100884 1.093575 0.000000 6 C 2.487388 3.479675 2.803475 1.467084 2.164284 7 H 3.403386 4.292209 3.863450 2.162539 2.374751 8 C 3.005982 4.084478 2.812554 2.489725 3.405683 9 H 4.085934 5.164183 3.851089 3.479111 4.289460 10 H 2.810119 3.843976 2.240486 2.802443 3.861717 6 7 8 9 10 6 C 0.000000 7 H 1.094359 0.000000 8 C 1.335103 2.110491 0.000000 9 H 2.125969 2.475141 1.080718 0.000000 10 H 2.135281 3.096746 1.079898 1.802698 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 -1.502860 -0.509740 -0.007346 2 1 0 -2.581249 -0.479290 0.013346 3 1 0 -1.121228 -1.522947 -0.016245 4 6 0 -0.733615 0.582000 0.004614 5 1 0 -1.186962 1.576954 0.025816 6 6 0 0.733438 0.579327 -0.004617 7 1 0 1.187268 1.574961 -0.023866 8 6 0 1.503094 -0.511555 0.005701 9 1 0 2.582873 -0.469154 -0.009523 10 1 0 1.118958 -1.520715 0.020363 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6539297 5.8806330 4.5776626 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 70.7148477443 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000021 -0.000004 -0.001331 Ang= -0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000042 0.000036 0.005810 Ang= 0.67 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) = 0.469553975293E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 0.000328349 -0.001738706 -0.001445113 2 1 -0.000062000 0.000566660 0.001249881 3 1 0.000535955 0.001330695 0.000460594 4 6 -0.001268490 -0.001493123 -0.000147993 5 1 0.000168662 0.000374268 0.000315565 6 6 0.000194257 0.000784498 -0.000104609 7 1 0.000223469 0.000018315 0.000151804 8 6 -0.000223358 0.000923040 -0.000370384 9 1 0.000190399 -0.000316214 -0.000058472 10 1 -0.000087243 -0.000449433 -0.000051272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738706 RMS 0.000721883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332595 RMS 0.000509635 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00232 0.00278 0.00476 Eigenvalues --- 0.01868 0.04705 0.07448 0.15374 0.16001 Eigenvalues --- 0.16048 0.16120 0.16282 0.21950 0.22306 Eigenvalues --- 0.33486 0.36652 0.37073 0.37159 0.37223 Eigenvalues --- 0.37230 0.37518 0.56318 0.78825 RFO step: Lambda=-5.15131156D-04 EMin= 2.29960173D-03 Quartic linear search produced a step of -0.00087. Iteration 1 RMS(Cart)= 0.04851635 RMS(Int)= 0.00412171 Iteration 2 RMS(Cart)= 0.00337733 RMS(Int)= 0.00207684 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00207682 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00207682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03905 0.00065 0.00000 -0.00055 -0.00055 2.03850 R2 2.04607 -0.00092 0.00000 -0.00251 -0.00251 2.04356 R3 2.52388 -0.00072 0.00000 -0.02290 -0.02290 2.50098 R4 2.06656 0.00041 0.00000 0.00297 0.00297 2.06953 R5 2.77239 0.00097 0.00000 0.00976 0.00976 2.78215 R6 2.06804 0.00021 0.00000 0.00334 0.00334 2.07137 R7 2.52298 0.00049 -0.00001 0.00972 0.00971 2.53269 R8 2.04226 -0.00007 0.00000 -0.00026 -0.00026 2.04200 R9 2.04071 0.00035 0.00000 0.00332 0.00332 2.04403 A1 1.95933 0.00133 -0.00001 0.03816 0.03167 1.99100 A2 2.15602 -0.00064 0.00000 -0.01603 -0.02240 2.13362 A3 2.16760 -0.00067 0.00000 -0.01795 -0.02433 2.14327 A4 2.10031 -0.00007 0.00000 0.02063 0.01959 2.11990 A5 2.18267 0.00062 0.00000 0.01396 0.01298 2.19565 A6 2.00020 -0.00054 0.00000 -0.03437 -0.03530 1.96489 A7 1.99670 -0.00017 0.00000 -0.00583 -0.00585 1.99085 A8 2.18696 0.00008 0.00000 0.00500 0.00499 2.19194 A9 2.09953 0.00008 0.00000 0.00085 0.00083 2.10036 A10 2.14577 0.00016 0.00000 0.00545 0.00343 2.14919 A11 2.16349 -0.00021 0.00000 -0.00705 -0.00907 2.15442 A12 1.97389 0.00005 0.00000 0.00262 0.00060 1.97448 D1 -0.01172 0.00048 0.00001 0.03648 0.03545 0.02373 D2 3.12662 0.00072 0.00002 0.12429 0.12436 -3.03221 D3 -3.12822 -0.00069 -0.00002 -0.18774 -0.18780 2.96716 D4 0.01012 -0.00045 -0.00001 -0.09993 -0.09890 -0.08878 D5 3.10978 -0.00005 -0.00001 -0.04497 -0.04436 3.06542 D6 -0.02928 -0.00021 0.00000 -0.05598 -0.05535 -0.08463 D7 -0.03491 0.00018 0.00000 0.03847 0.03784 0.00294 D8 3.10922 0.00002 0.00001 0.02746 0.02686 3.13608 D9 3.13298 0.00039 -0.00002 0.09045 0.09036 -3.05985 D10 0.00202 -0.00014 0.00001 -0.03610 -0.03600 -0.03398 D11 -0.00594 0.00023 -0.00001 0.07885 0.07874 0.07280 D12 -3.13690 -0.00031 0.00001 -0.04771 -0.04761 3.09867 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.122575 0.001800 NO RMS Displacement 0.048566 0.001200 NO Predicted change in Energy=-2.827188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388426 -0.879913 1.558685 2 1 0 -0.775882 -1.420329 2.408084 3 1 0 -0.978815 -0.989607 0.659326 4 6 0 0.589773 0.004464 1.670735 5 1 0 1.066013 0.210883 2.635067 6 6 0 1.089293 0.877038 0.595277 7 1 0 1.855626 1.590985 0.918542 8 6 0 0.691151 0.844202 -0.684038 9 1 0 1.136650 1.453642 -1.457194 10 1 0 -0.032056 0.135932 -1.065222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078726 0.000000 3 H 1.081406 1.812418 0.000000 4 C 1.323462 2.106830 2.114615 0.000000 5 H 2.112777 2.470819 3.086430 1.095147 0.000000 6 C 2.489716 3.470308 2.786671 1.472249 2.145938 7 H 3.398660 4.267503 3.841967 2.164539 2.339793 8 C 3.027848 4.103840 2.820686 2.502078 3.399717 9 H 4.106928 5.182456 3.863200 3.490434 4.277387 10 H 2.836164 3.878026 2.266552 2.808811 3.860507 6 7 8 9 10 6 C 0.000000 7 H 1.096124 0.000000 8 C 1.340239 2.117062 0.000000 9 H 2.132451 2.485942 1.080581 0.000000 10 H 2.136333 3.100942 1.081654 1.804404 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 -1.509585 -0.511949 0.010956 2 1 0 -2.585035 -0.452480 -0.048382 3 1 0 -1.114584 -1.509063 -0.127519 4 6 0 -0.742758 0.566526 0.031452 5 1 0 -1.172260 1.573725 0.010820 6 6 0 0.728554 0.578224 -0.019749 7 1 0 1.166216 1.582058 -0.067254 8 6 0 1.518222 -0.504541 -0.002872 9 1 0 2.596802 -0.448595 0.031650 10 1 0 1.142259 -1.515199 0.081963 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9381794 5.8157441 4.5554309 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 70.6950441668 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000169 -0.000030 -0.001928 Ang= -0.22 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) = 0.488382568743E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 -0.017909740 0.001485430 0.001465960 2 1 0.001218911 -0.005408118 -0.000885487 3 1 0.002423326 -0.006028340 -0.001480878 4 6 0.011051413 0.017643878 0.000291099 5 1 0.002058035 -0.004266340 0.000594471 6 6 -0.001008434 -0.001145839 -0.006422427 7 1 -0.000983357 -0.000345616 -0.000536600 8 6 0.007075196 -0.006282035 0.005265641 9 1 -0.002529845 0.002363950 0.001171105 10 1 -0.001395503 0.001983031 0.000537115 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909740 RMS 0.005885245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017271227 RMS 0.004052325 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 DE= 1.88D-03 DEPred=-2.83D-04 R=-6.66D+00 Trust test=-6.66D+00 RLast= 3.03D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88970. Iteration 1 RMS(Cart)= 0.04292794 RMS(Int)= 0.00280190 Iteration 2 RMS(Cart)= 0.00272182 RMS(Int)= 0.00020378 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00020373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03850 0.00157 0.00049 0.00000 0.00049 2.03899 R2 2.04356 0.00052 0.00223 0.00000 0.00223 2.04579 R3 2.50098 0.01727 0.02038 0.00000 0.02038 2.52136 R4 2.06953 0.00061 -0.00264 0.00000 -0.00264 2.06689 R5 2.78215 -0.00165 -0.00868 0.00000 -0.00868 2.77346 R6 2.07137 -0.00107 -0.00297 0.00000 -0.00297 2.06841 R7 2.53269 -0.00755 -0.00864 0.00000 -0.00864 2.52405 R8 2.04200 -0.00055 0.00023 0.00000 0.00023 2.04223 R9 2.04403 -0.00055 -0.00295 0.00000 -0.00295 2.04108 A1 1.99100 -0.00275 -0.02818 0.00000 -0.02754 1.96345 A2 2.13362 0.00199 0.01993 0.00000 0.02056 2.15418 A3 2.14327 0.00235 0.02164 0.00000 0.02227 2.16555 A4 2.11990 -0.00133 -0.01742 0.00000 -0.01733 2.10257 A5 2.19565 -0.00129 -0.01154 0.00000 -0.01145 2.18420 A6 1.96489 0.00283 0.03141 0.00000 0.03151 1.99640 A7 1.99085 0.00094 0.00520 0.00000 0.00521 1.99606 A8 2.19194 -0.00122 -0.00444 0.00000 -0.00444 2.18751 A9 2.10036 0.00028 -0.00074 0.00000 -0.00074 2.09962 A10 2.14919 -0.00018 -0.00305 0.00000 -0.00285 2.14634 A11 2.15442 0.00051 0.00807 0.00000 0.00827 2.16269 A12 1.97448 0.00012 -0.00053 0.00000 -0.00033 1.97415 D1 0.02373 -0.00274 -0.03154 0.00000 -0.03149 -0.00775 D2 -3.03221 -0.00609 -0.11064 0.00000 -0.11070 3.14028 D3 2.96716 0.00718 0.16709 0.00000 0.16714 3.13430 D4 -0.08878 0.00383 0.08799 0.00000 0.08793 -0.00085 D5 3.06542 0.00095 0.03947 0.00000 0.03941 3.10483 D6 -0.08463 0.00161 0.04924 0.00000 0.04918 -0.03544 D7 0.00294 -0.00198 -0.03367 0.00000 -0.03361 -0.03067 D8 3.13608 -0.00133 -0.02389 0.00000 -0.02384 3.11224 D9 -3.05985 -0.00343 -0.08039 0.00000 -0.08039 -3.14024 D10 -0.03398 0.00171 0.03203 0.00000 0.03203 -0.00195 D11 0.07280 -0.00274 -0.07006 0.00000 -0.07005 0.00275 D12 3.09867 0.00240 0.04236 0.00000 0.04236 3.14103 Item Value Threshold Converged? Maximum Force 0.017271 0.000450 NO RMS Force 0.004052 0.000300 NO Maximum Displacement 0.109435 0.001800 NO RMS Displacement 0.043238 0.001200 NO Predicted change in Energy=-6.856653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412828 -0.841056 1.563643 2 1 0 -0.780594 -1.435861 2.385328 3 1 0 -0.933470 -1.047518 0.637198 4 6 0 0.574843 0.047882 1.684067 5 1 0 1.056096 0.214469 2.652019 6 6 0 1.105069 0.874596 0.593465 7 1 0 1.892340 1.571801 0.897038 8 6 0 0.701086 0.826785 -0.678748 9 1 0 1.119913 1.453874 -1.452869 10 1 0 -0.069127 0.162326 -1.041878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078986 0.000000 3 H 1.082587 1.797259 0.000000 4 C 1.334244 2.128490 2.137954 0.000000 5 H 2.111027 2.483574 3.100079 1.093749 0.000000 6 C 2.487713 3.479182 2.802156 1.467653 2.162362 7 H 3.402946 4.290176 3.861807 2.162762 2.370994 8 C 3.008457 4.086992 2.813628 2.491088 3.405139 9 H 4.088440 5.166648 3.852496 3.480557 4.288391 10 H 2.813120 3.847873 2.242790 2.803314 3.861829 6 7 8 9 10 6 C 0.000000 7 H 1.094553 0.000000 8 C 1.335670 2.111216 0.000000 9 H 2.126797 2.476411 1.080703 0.000000 10 H 2.135512 3.097316 1.080092 1.803004 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 -1.503668 -0.509857 -0.005353 2 1 0 -2.582076 -0.476675 0.006644 3 1 0 -1.120603 -1.522141 -0.028497 4 6 0 -0.734612 0.580370 0.007576 5 1 0 -1.185288 1.576814 0.024233 6 6 0 0.732975 0.579246 -0.006328 7 1 0 1.185113 1.575797 -0.028796 8 6 0 1.504773 -0.510808 0.004791 9 1 0 2.584549 -0.467146 -0.004964 10 1 0 1.121493 -1.520358 0.027259 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6843601 5.8732200 4.5747558 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 70.7114055328 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000004 -0.000197 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000169 0.000027 0.001730 Ang= 0.20 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) = 0.469270279684E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 -0.001679747 -0.001373470 -0.001201832 2 1 0.000131948 -0.000040062 0.000984953 3 1 0.000814647 0.000549380 0.000334588 4 6 0.000010276 0.000543336 -0.000088611 5 1 0.000352421 -0.000141283 0.000327151 6 6 0.000030273 0.000550900 -0.000813597 7 1 0.000088054 -0.000021527 0.000076214 8 6 0.000568171 0.000127202 0.000255013 9 1 -0.000108498 -0.000025248 0.000100638 10 1 -0.000207544 -0.000169228 0.000025482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679747 RMS 0.000584597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107830 RMS 0.000384659 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00234 0.00285 0.01716 Eigenvalues --- 0.04601 0.04728 0.07354 0.15138 0.16000 Eigenvalues --- 0.16058 0.16125 0.16298 0.21934 0.22344 Eigenvalues --- 0.34335 0.36576 0.36891 0.37158 0.37224 Eigenvalues --- 0.37230 0.37590 0.62422 0.78123 RFO step: Lambda=-3.71867021D-05 EMin= 2.29635875D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.01317680 RMS(Int)= 0.00016243 Iteration 2 RMS(Cart)= 0.00017490 RMS(Int)= 0.00005157 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03899 0.00073 0.00000 0.00171 0.00171 2.04070 R2 2.04579 -0.00078 0.00000 -0.00224 -0.00224 2.04355 R3 2.52136 0.00111 0.00000 0.00374 0.00374 2.52509 R4 2.06689 0.00042 0.00000 0.00126 0.00126 2.06814 R5 2.77346 0.00066 0.00000 0.00266 0.00266 2.77612 R6 2.06841 0.00007 0.00000 0.00018 0.00018 2.06859 R7 2.52405 -0.00044 0.00000 -0.00129 -0.00129 2.52276 R8 2.04223 -0.00013 0.00000 -0.00062 -0.00062 2.04161 R9 2.04108 0.00024 0.00000 0.00081 0.00081 2.04189 A1 1.96345 0.00092 0.00000 0.00883 0.00880 1.97225 A2 2.15418 -0.00045 0.00000 -0.00554 -0.00557 2.14861 A3 2.16555 -0.00047 0.00000 -0.00328 -0.00331 2.16224 A4 2.10257 -0.00022 0.00000 0.00016 0.00004 2.10260 A5 2.18420 0.00039 0.00000 0.00290 0.00278 2.18698 A6 1.99640 -0.00017 0.00000 -0.00291 -0.00303 1.99337 A7 1.99606 -0.00004 0.00000 -0.00068 -0.00079 1.99526 A8 2.18751 -0.00007 0.00000 -0.00008 -0.00020 2.18731 A9 2.09962 0.00011 0.00000 0.00080 0.00068 2.10030 A10 2.14634 0.00009 0.00000 0.00070 0.00070 2.14705 A11 2.16269 -0.00016 0.00000 -0.00176 -0.00176 2.16093 A12 1.97415 0.00007 0.00000 0.00106 0.00106 1.97521 D1 -0.00775 0.00015 0.00000 0.01721 0.01722 0.00947 D2 3.14028 0.00001 0.00000 -0.01365 -0.01366 3.12662 D3 3.13430 0.00014 0.00000 0.00185 0.00187 3.13617 D4 -0.00085 0.00000 0.00000 -0.02901 -0.02902 -0.02986 D5 3.10483 0.00007 0.00000 0.01534 0.01533 3.12015 D6 -0.03544 0.00000 0.00000 -0.01282 -0.01282 -0.04827 D7 -0.03067 -0.00007 0.00000 -0.01387 -0.01387 -0.04454 D8 3.11224 -0.00013 0.00000 -0.04203 -0.04201 3.07023 D9 -3.14024 -0.00003 0.00000 0.01245 0.01245 -3.12779 D10 -0.00195 0.00006 0.00000 0.01420 0.01421 0.01226 D11 0.00275 -0.00010 0.00000 -0.01726 -0.01726 -0.01452 D12 3.14103 -0.00001 0.00000 -0.01550 -0.01551 3.12553 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.030178 0.001800 NO RMS Displacement 0.013176 0.001200 NO Predicted change in Energy=-1.869386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416228 -0.843528 1.563980 2 1 0 -0.768584 -1.446529 2.387630 3 1 0 -0.949440 -1.033724 0.642602 4 6 0 0.566488 0.053827 1.684449 5 1 0 1.065545 0.204500 2.646728 6 6 0 1.095024 0.885510 0.594911 7 1 0 1.887464 1.576714 0.899098 8 6 0 0.704843 0.826184 -0.680404 9 1 0 1.128629 1.448486 -1.455231 10 1 0 -0.060414 0.155858 -1.044502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079891 0.000000 3 H 1.081401 1.802288 0.000000 4 C 1.336222 2.127898 2.136879 0.000000 5 H 2.113375 2.481341 3.099981 1.094413 0.000000 6 C 2.492498 3.482137 2.804561 1.469060 2.162081 7 H 3.406852 4.290725 3.863703 2.163548 2.369121 8 C 3.013635 4.092559 2.818910 2.491627 3.403880 9 H 4.093354 5.171857 3.857543 3.481187 4.286904 10 H 2.815947 3.853399 2.247619 2.801891 3.859447 6 7 8 9 10 6 C 0.000000 7 H 1.094648 0.000000 8 C 1.334986 2.111093 0.000000 9 H 2.126301 2.476921 1.080376 0.000000 10 H 2.134269 3.096876 1.080520 1.803721 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 -1.507407 -0.509773 -0.004265 2 1 0 -2.586102 -0.467579 0.024021 3 1 0 -1.125178 -1.520189 -0.053150 4 6 0 -0.733919 0.579784 0.004123 5 1 0 -1.181205 1.577573 0.049886 6 6 0 0.735016 0.578332 -0.015000 7 1 0 1.186719 1.575383 -0.025387 8 6 0 1.506198 -0.511111 0.009093 9 1 0 2.585724 -0.468370 0.006179 10 1 0 1.120721 -1.520206 0.034752 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7043812 5.8563999 4.5660934 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 70.6880197695 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000005 0.000504 Ang= 0.06 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) = 0.469540326725E-01 A.U. after 11 cycles NFock= 10 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 -0.000147302 0.001875970 0.000030237 2 1 0.000097116 -0.000062222 0.000233178 3 1 0.000618483 -0.000076399 0.000119172 4 6 0.000248890 -0.001661275 -0.001020356 5 1 -0.000429216 0.000196196 0.000204572 6 6 0.000778067 -0.001096187 0.000441126 7 1 -0.000596899 0.000562767 0.000252450 8 6 -0.000299593 0.000159766 -0.000186923 9 1 -0.000078624 0.000042812 -0.000034635 10 1 -0.000190919 0.000058571 -0.000038822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875970 RMS 0.000607693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619180 RMS 0.000420181 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 13 14 DE= 2.70D-05 DEPred=-1.87D-05 R=-1.44D+00 Trust test=-1.44D+00 RLast= 6.90D-02 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00233 0.00235 0.01395 0.02036 Eigenvalues --- 0.04523 0.04787 0.05816 0.11804 0.16002 Eigenvalues --- 0.16050 0.16127 0.16323 0.21772 0.22365 Eigenvalues --- 0.34047 0.34452 0.36820 0.37165 0.37225 Eigenvalues --- 0.37232 0.37602 0.67157 0.70079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.90678044D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28980 0.71020 Iteration 1 RMS(Cart)= 0.01518547 RMS(Int)= 0.00020205 Iteration 2 RMS(Cart)= 0.00023969 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04070 0.00018 -0.00121 0.00428 0.00306 2.04376 R2 2.04355 -0.00039 0.00159 -0.00464 -0.00305 2.04050 R3 2.52509 -0.00162 -0.00265 0.00376 0.00111 2.52620 R4 2.06814 0.00001 -0.00089 0.00283 0.00194 2.07008 R5 2.77612 -0.00062 -0.00189 0.00140 -0.00049 2.77564 R6 2.06859 -0.00001 -0.00013 0.00100 0.00087 2.06945 R7 2.52276 0.00040 0.00092 0.00389 0.00480 2.52756 R8 2.04161 0.00002 0.00044 -0.00046 -0.00002 2.04160 R9 2.04189 0.00011 -0.00057 0.00221 0.00163 2.04352 A1 1.97225 0.00028 -0.00625 0.01922 0.01298 1.98523 A2 2.14861 -0.00008 0.00396 -0.00795 -0.00399 2.14462 A3 2.16224 -0.00020 0.00235 -0.01126 -0.00891 2.15333 A4 2.10260 -0.00012 -0.00003 0.00284 0.00275 2.10536 A5 2.18698 -0.00016 -0.00197 0.00446 0.00243 2.18940 A6 1.99337 0.00030 0.00215 -0.00707 -0.00498 1.98839 A7 1.99526 -0.00002 0.00056 -0.00190 -0.00137 1.99390 A8 2.18731 -0.00016 0.00014 -0.00086 -0.00075 2.18656 A9 2.10030 0.00019 -0.00049 0.00294 0.00243 2.10273 A10 2.14705 0.00005 -0.00050 0.00228 0.00178 2.14882 A11 2.16093 0.00001 0.00125 -0.00286 -0.00162 2.15931 A12 1.97521 -0.00006 -0.00075 0.00058 -0.00018 1.97503 D1 0.00947 -0.00038 -0.01223 0.00637 -0.00590 0.00357 D2 3.12662 0.00029 0.00970 0.01823 0.02797 -3.12859 D3 3.13617 0.00004 -0.00133 0.00835 0.00699 -3.14003 D4 -0.02986 0.00071 0.02061 0.02021 0.04086 0.01099 D5 3.12015 -0.00070 -0.01088 -0.04169 -0.05251 3.06764 D6 -0.04827 -0.00003 0.00910 -0.03349 -0.02437 -0.07263 D7 -0.04454 -0.00008 0.00985 -0.03036 -0.02054 -0.06508 D8 3.07023 0.00060 0.02984 -0.02217 0.00761 3.07784 D9 -3.12779 -0.00042 -0.00884 -0.00018 -0.00904 -3.13683 D10 0.01226 -0.00021 -0.01009 -0.00399 -0.01410 -0.00185 D11 -0.01452 0.00029 0.01226 0.00840 0.02068 0.00616 D12 3.12553 0.00050 0.01101 0.00459 0.01562 3.14115 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.029130 0.001800 NO RMS Displacement 0.015167 0.001200 NO Predicted change in Energy=-5.503823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421828 -0.841668 1.565548 2 1 0 -0.782763 -1.431114 2.397381 3 1 0 -0.943977 -1.030952 0.639551 4 6 0 0.576940 0.039505 1.679821 5 1 0 1.076757 0.194856 2.642129 6 6 0 1.100704 0.878822 0.594187 7 1 0 1.872967 1.589194 0.907624 8 6 0 0.706048 0.825443 -0.682675 9 1 0 1.119070 1.457872 -1.455100 10 1 0 -0.050590 0.145338 -1.049206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081512 0.000000 3 H 1.079786 1.809996 0.000000 4 C 1.336810 2.127535 2.131016 0.000000 5 H 2.116404 2.482236 3.097788 1.095440 0.000000 6 C 2.494340 3.483499 2.798217 1.468803 2.159271 7 H 3.407057 4.288885 3.856450 2.162755 2.363606 8 C 3.017593 4.098214 2.813729 2.493142 3.404319 9 H 4.097140 5.177337 3.852009 3.483302 4.287689 10 H 2.819385 3.860083 2.243590 2.802245 3.859963 6 7 8 9 10 6 C 0.000000 7 H 1.095108 0.000000 8 C 1.337528 2.115200 0.000000 9 H 2.129603 2.483560 1.080367 0.000000 10 H 2.136403 3.100642 1.081383 1.804328 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 -1.508985 -0.511470 -0.010407 2 1 0 -2.589398 -0.464077 0.001045 3 1 0 -1.118255 -1.517431 -0.046616 4 6 0 -0.734501 0.577819 0.015758 5 1 0 -1.179390 1.578124 0.053852 6 6 0 0.734013 0.579713 -0.013340 7 1 0 1.181569 1.578193 -0.057991 8 6 0 1.508545 -0.510507 0.008998 9 1 0 2.587927 -0.468237 -0.009486 10 1 0 1.123115 -1.519905 0.053138 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6955982 5.8466814 4.5603321 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 70.6677293315 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000005 -0.000384 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) = 0.469355168898E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 0.002230683 0.001788452 0.000741637 2 1 0.000136794 0.000077706 -0.000912288 3 1 -0.000734356 -0.000474787 0.000027839 4 6 -0.000856418 -0.000135844 0.000165868 5 1 -0.000526297 -0.000578128 -0.000135838 6 6 -0.001125343 -0.000339239 -0.002681175 7 1 -0.000224708 -0.000263869 -0.000368330 8 6 0.000969852 -0.000438321 0.002708509 9 1 -0.000138989 0.000087027 0.000285673 10 1 0.000268782 0.000277004 0.000168106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708509 RMS 0.000988881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003340358 RMS 0.000785647 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 13 14 15 DE= -1.85D-05 DEPred=-5.50D-05 R= 3.36D-01 Trust test= 3.36D-01 RLast= 8.77D-02 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00232 0.00244 0.01578 0.02464 Eigenvalues --- 0.04169 0.04770 0.09976 0.11316 0.15990 Eigenvalues --- 0.16043 0.16101 0.16208 0.21915 0.22388 Eigenvalues --- 0.33555 0.35484 0.36691 0.37148 0.37223 Eigenvalues --- 0.37272 0.37585 0.66352 0.75071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.97588661D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39246 0.18724 0.42030 Iteration 1 RMS(Cart)= 0.00810872 RMS(Int)= 0.00004707 Iteration 2 RMS(Cart)= 0.00005298 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04376 -0.00079 -0.00258 0.00097 -0.00161 2.04215 R2 2.04050 0.00041 0.00280 -0.00159 0.00121 2.04171 R3 2.52620 -0.00213 -0.00225 -0.00091 -0.00315 2.52305 R4 2.07008 -0.00044 -0.00171 0.00051 -0.00120 2.06889 R5 2.77564 -0.00056 -0.00082 0.00063 -0.00019 2.77544 R6 2.06945 -0.00044 -0.00060 -0.00012 -0.00073 2.06873 R7 2.52756 -0.00334 -0.00237 -0.00138 -0.00376 2.52380 R8 2.04160 -0.00021 0.00027 -0.00032 -0.00005 2.04155 R9 2.04352 -0.00042 -0.00133 0.00037 -0.00096 2.04256 A1 1.98523 -0.00080 -0.01158 0.00346 -0.00812 1.97711 A2 2.14462 0.00006 0.00477 -0.00233 0.00244 2.14706 A3 2.15333 0.00074 0.00680 -0.00113 0.00568 2.15901 A4 2.10536 -0.00042 -0.00169 -0.00205 -0.00373 2.10163 A5 2.18940 -0.00051 -0.00264 0.00045 -0.00218 2.18723 A6 1.98839 0.00093 0.00430 0.00162 0.00594 1.99432 A7 1.99390 0.00031 0.00116 -0.00019 0.00099 1.99489 A8 2.18656 -0.00012 0.00054 -0.00046 0.00010 2.18666 A9 2.10273 -0.00019 -0.00176 0.00065 -0.00109 2.10164 A10 2.14882 -0.00018 -0.00138 0.00024 -0.00113 2.14769 A11 2.15931 0.00007 0.00172 -0.00048 0.00125 2.16056 A12 1.97503 0.00011 -0.00034 0.00023 -0.00011 1.97493 D1 0.00357 -0.00010 -0.00365 0.00301 -0.00065 0.00292 D2 -3.12859 -0.00031 -0.01125 -0.00010 -0.01135 -3.13994 D3 -3.14003 -0.00002 -0.00503 0.00195 -0.00308 3.14008 D4 0.01099 -0.00023 -0.01263 -0.00116 -0.01378 -0.00279 D5 3.06764 0.00006 0.02546 -0.02690 -0.00144 3.06620 D6 -0.07263 0.00000 0.02019 -0.02074 -0.00054 -0.07317 D7 -0.06508 -0.00012 0.01831 -0.02981 -0.01152 -0.07659 D8 3.07784 -0.00019 0.01304 -0.02365 -0.01062 3.06722 D9 -3.13683 -0.00015 0.00026 -0.01413 -0.01387 3.13249 D10 -0.00185 0.00006 0.00259 -0.01419 -0.01160 -0.01344 D11 0.00616 -0.00021 -0.00531 -0.00761 -0.01292 -0.00675 D12 3.14115 -0.00001 -0.00297 -0.00767 -0.01065 3.13050 Item Value Threshold Converged? Maximum Force 0.003340 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.020172 0.001800 NO RMS Displacement 0.008100 0.001200 NO Predicted change in Energy=-2.810558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421295 -0.837331 1.565327 2 1 0 -0.779005 -1.433857 2.392388 3 1 0 -0.953407 -1.022771 0.643487 4 6 0 0.576239 0.042550 1.680805 5 1 0 1.077845 0.188627 2.642916 6 6 0 1.100567 0.879235 0.593550 7 1 0 1.871264 1.591624 0.904913 8 6 0 0.707906 0.822405 -0.681695 9 1 0 1.113252 1.462153 -1.452119 10 1 0 -0.040038 0.134663 -1.050312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080662 0.000000 3 H 1.080426 1.805011 0.000000 4 C 1.335140 2.126691 2.133250 0.000000 5 H 2.112157 2.478530 3.096964 1.094807 0.000000 6 C 2.491388 3.481236 2.799809 1.468702 2.162719 7 H 3.404673 4.288361 3.857742 2.163037 2.370351 8 C 3.013126 4.092874 2.814382 2.491369 3.404639 9 H 4.092364 5.171822 3.851947 3.481217 4.288639 10 H 2.816327 3.854675 2.245630 2.801301 3.859081 6 7 8 9 10 6 C 0.000000 7 H 1.094724 0.000000 8 C 1.335538 2.112445 0.000000 9 H 2.127138 2.479303 1.080340 0.000000 10 H 2.134865 3.098180 1.080874 1.803817 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 -1.506453 -0.510520 -0.011437 2 1 0 -2.586060 -0.467529 0.009281 3 1 0 -1.120067 -1.518376 -0.058906 4 6 0 -0.734373 0.578435 0.014434 5 1 0 -1.183901 1.575592 0.061404 6 6 0 0.734062 0.579023 -0.013578 7 1 0 1.183329 1.576222 -0.060183 8 6 0 1.506591 -0.510135 0.010822 9 1 0 2.585682 -0.467964 -0.019510 10 1 0 1.122060 -1.518762 0.066469 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7165711 5.8583029 4.5688077 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 70.6957097443 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000011 -0.000024 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) = 0.469092126373E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.000160834 0.000242884 0.000170297 2 1 0.000024933 0.000012820 -0.000213971 3 1 -0.000184079 -0.000196821 -0.000059521 4 6 0.000841060 -0.000162820 -0.000120816 5 1 -0.000112420 0.000011969 -0.000043735 6 6 -0.000538482 0.000239644 -0.000073099 7 1 -0.000157191 0.000036119 -0.000033219 8 6 0.000294378 -0.000292585 0.000317839 9 1 0.000116906 -0.000121253 -0.000009421 10 1 -0.000124269 0.000230044 0.000065645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841060 RMS 0.000241802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433741 RMS 0.000151500 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 13 14 15 16 DE= -2.63D-05 DEPred=-2.81D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 1.2613D-01 1.1134D-01 Trust test= 9.36D-01 RLast= 3.71D-02 DXMaxT set to 1.11D-01 ITU= 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00233 0.00970 0.01768 0.02618 Eigenvalues --- 0.04595 0.04797 0.09364 0.12610 0.16002 Eigenvalues --- 0.16068 0.16162 0.16443 0.21903 0.22380 Eigenvalues --- 0.35005 0.35785 0.36953 0.37183 0.37227 Eigenvalues --- 0.37432 0.37883 0.70486 0.73390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.59942433D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.26291 0.17370 0.20204 0.36134 Iteration 1 RMS(Cart)= 0.04274634 RMS(Int)= 0.00082128 Iteration 2 RMS(Cart)= 0.00164344 RMS(Int)= 0.00002115 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00002114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04215 -0.00018 -0.00116 0.00251 0.00135 2.04350 R2 2.04171 0.00018 0.00164 -0.00519 -0.00356 2.03815 R3 2.52305 0.00021 0.00035 -0.00336 -0.00301 2.52004 R4 2.06889 -0.00009 -0.00067 0.00122 0.00055 2.06944 R5 2.77544 -0.00029 -0.00055 0.00119 0.00065 2.77609 R6 2.06873 -0.00010 -0.00002 -0.00085 -0.00087 2.06786 R7 2.52380 -0.00043 0.00053 -0.00423 -0.00370 2.52010 R8 2.04155 -0.00002 0.00027 -0.00128 -0.00101 2.04053 R9 2.04256 -0.00008 -0.00050 0.00104 0.00053 2.04309 A1 1.97711 -0.00022 -0.00451 0.00980 0.00530 1.98241 A2 2.14706 0.00000 0.00247 -0.00973 -0.00726 2.13979 A3 2.15901 0.00021 0.00203 -0.00006 0.00198 2.16098 A4 2.10163 0.00002 0.00118 -0.00904 -0.00786 2.09377 A5 2.18723 -0.00013 -0.00077 0.00078 0.00001 2.18724 A6 1.99432 0.00011 -0.00047 0.00828 0.00780 2.00212 A7 1.99489 0.00006 0.00032 -0.00069 -0.00041 1.99448 A8 2.18666 -0.00005 0.00042 -0.00183 -0.00146 2.18520 A9 2.10164 -0.00001 -0.00081 0.00255 0.00169 2.10332 A10 2.14769 -0.00002 -0.00042 0.00057 0.00014 2.14783 A11 2.16056 0.00002 0.00063 -0.00134 -0.00072 2.15984 A12 1.97493 0.00000 -0.00020 0.00080 0.00058 1.97550 D1 0.00292 -0.00011 -0.00242 0.00171 -0.00069 0.00223 D2 -3.13994 0.00001 -0.00246 0.01471 0.01223 -3.12771 D3 3.14008 -0.00003 -0.00234 0.00449 0.00217 -3.14093 D4 -0.00279 0.00009 -0.00238 0.01749 0.01509 0.01231 D5 3.06620 -0.00006 0.02511 -0.10505 -0.07998 2.98622 D6 -0.07317 -0.00019 0.01876 -0.12171 -0.10297 -0.17614 D7 -0.07659 0.00006 0.02507 -0.09276 -0.06767 -0.14426 D8 3.06722 -0.00007 0.01872 -0.10942 -0.09066 2.97656 D9 3.13249 0.00021 0.01081 0.00707 0.01789 -3.13280 D10 -0.01344 0.00029 0.01136 0.01709 0.02845 0.01501 D11 -0.00675 0.00007 0.00411 -0.01053 -0.00643 -0.01318 D12 3.13050 0.00015 0.00465 -0.00052 0.00413 3.13463 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.098026 0.001800 NO RMS Displacement 0.042783 0.001200 NO Predicted change in Energy=-2.449927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431510 -0.825437 1.568201 2 1 0 -0.770629 -1.432442 2.396399 3 1 0 -0.994006 -0.980166 0.661054 4 6 0 0.585898 0.030187 1.673758 5 1 0 1.114291 0.136754 2.627010 6 6 0 1.084626 0.893923 0.595185 7 1 0 1.823845 1.633870 0.916819 8 6 0 0.721681 0.811870 -0.685430 9 1 0 1.117025 1.460930 -1.452503 10 1 0 0.002106 0.097809 -1.061233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081374 0.000000 3 H 1.078544 1.807173 0.000000 4 C 1.333549 2.121711 2.131309 0.000000 5 H 2.106274 2.463429 3.091506 1.095101 0.000000 6 C 2.490307 3.478263 2.799511 1.469044 2.168524 7 H 3.399869 4.280504 3.852127 2.162699 2.381087 8 C 3.014875 4.094093 2.822763 2.489022 3.403260 9 H 4.092687 5.171933 3.857788 3.478883 4.289041 10 H 2.820342 3.859276 2.262861 2.797421 3.852481 6 7 8 9 10 6 C 0.000000 7 H 1.094264 0.000000 8 C 1.333580 2.111315 0.000000 9 H 2.124988 2.478546 1.079804 0.000000 10 H 2.132925 3.096919 1.081156 1.803950 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 -1.506731 -0.509451 -0.024104 2 1 0 -2.586051 -0.458500 0.018802 3 1 0 -1.125581 -1.513955 -0.118739 4 6 0 -0.733347 0.575384 0.033891 5 1 0 -1.188200 1.566823 0.130858 6 6 0 0.734055 0.577000 -0.035530 7 1 0 1.179107 1.572671 -0.124871 8 6 0 1.507743 -0.507514 0.025052 9 1 0 2.585719 -0.465458 -0.021608 10 1 0 1.124683 -1.514095 0.119704 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8108952 5.8491747 4.5746094 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 70.7137733101 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000019 -0.000118 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) = 0.469057378222E-01 A.U. after 12 cycles NFock= 11 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 -0.001080825 -0.001372236 0.000800454 2 1 -0.000309691 -0.000328211 -0.000689868 3 1 -0.000948768 -0.000248763 -0.000599905 4 6 0.001221179 0.002014901 0.000610513 5 1 0.000611641 0.000612529 -0.000535572 6 6 0.001702367 -0.001288561 0.002329172 7 1 -0.000243960 0.000480056 0.000159079 8 6 -0.001348933 0.000088002 -0.001611476 9 1 0.000121440 0.000109137 -0.000326589 10 1 0.000275551 -0.000066855 -0.000135809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329172 RMS 0.000959315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003074089 RMS 0.000783988 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 6 5 8 7 10 9 12 11 13 14 15 16 17 DE= -3.47D-06 DEPred=-2.45D-05 R= 1.42D-01 Trust test= 1.42D-01 RLast= 1.78D-01 DXMaxT set to 1.11D-01 ITU= 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00302 0.01902 0.02238 0.02622 Eigenvalues --- 0.04587 0.04768 0.09075 0.15946 0.16002 Eigenvalues --- 0.16077 0.16215 0.18983 0.21940 0.22471 Eigenvalues --- 0.34863 0.36688 0.37174 0.37225 0.37281 Eigenvalues --- 0.37445 0.40690 0.73774 0.92236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.56800442D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65655 0.70885 0.21415 -0.05503 -0.52452 Iteration 1 RMS(Cart)= 0.10572197 RMS(Int)= 0.01492398 Iteration 2 RMS(Cart)= 0.02222757 RMS(Int)= 0.00021303 Iteration 3 RMS(Cart)= 0.00025230 RMS(Int)= 0.00002984 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04350 -0.00025 0.00162 0.00391 0.00554 2.04904 R2 2.03815 0.00104 -0.00128 -0.00834 -0.00962 2.02854 R3 2.52004 0.00307 0.00248 -0.00372 -0.00123 2.51881 R4 2.06944 -0.00011 0.00116 0.00193 0.00309 2.07253 R5 2.77609 -0.00053 0.00082 -0.00116 -0.00034 2.77575 R6 2.06786 0.00021 0.00063 -0.00147 -0.00084 2.06702 R7 2.52010 0.00224 0.00200 -0.00320 -0.00119 2.51891 R8 2.04053 0.00034 0.00000 -0.00203 -0.00203 2.03850 R9 2.04309 -0.00009 0.00084 0.00189 0.00273 2.04582 A1 1.98241 -0.00080 0.00735 0.01749 0.02480 2.00720 A2 2.13979 0.00074 -0.00185 -0.01772 -0.01961 2.12018 A3 2.16098 0.00007 -0.00550 0.00021 -0.00534 2.15565 A4 2.09377 0.00112 0.00295 -0.01299 -0.01006 2.08371 A5 2.18724 -0.00015 0.00206 0.00074 0.00277 2.19001 A6 2.00212 -0.00096 -0.00499 0.01235 0.00733 2.00946 A7 1.99448 0.00000 -0.00070 -0.00144 -0.00216 1.99231 A8 2.18520 0.00001 0.00000 -0.00385 -0.00387 2.18133 A9 2.10332 0.00001 0.00078 0.00545 0.00622 2.10954 A10 2.14783 0.00005 0.00094 0.00140 0.00232 2.15015 A11 2.15984 0.00011 -0.00116 -0.00235 -0.00352 2.15631 A12 1.97550 -0.00016 0.00022 0.00099 0.00119 1.97669 D1 0.00223 -0.00012 0.00561 0.01617 0.02174 0.02397 D2 -3.12771 -0.00027 0.00070 0.00528 0.00602 -3.12169 D3 -3.14093 -0.00014 0.00316 0.00073 0.00384 -3.13709 D4 0.01231 -0.00030 -0.00176 -0.01016 -0.01187 0.00043 D5 2.98622 -0.00027 0.00455 -0.24499 -0.24038 2.74584 D6 -0.17614 0.00014 0.01432 -0.23590 -0.22155 -0.39769 D7 -0.14426 -0.00043 -0.00014 -0.25523 -0.25540 -0.39966 D8 2.97656 -0.00002 0.00963 -0.24614 -0.23657 2.73999 D9 -3.13280 -0.00015 -0.00992 0.01647 0.00653 -3.12627 D10 0.01501 -0.00045 -0.01473 0.00652 -0.00823 0.00678 D11 -0.01318 0.00028 0.00042 0.02601 0.02644 0.01326 D12 3.13463 -0.00001 -0.00439 0.01605 0.01168 -3.13688 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.281987 0.001800 NO RMS Displacement 0.125940 0.001200 NO Predicted change in Energy=-5.179914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463948 -0.796506 1.584043 2 1 0 -0.749268 -1.433986 2.413457 3 1 0 -1.109800 -0.849149 0.728233 4 6 0 0.601854 0.000886 1.653669 5 1 0 1.218255 -0.002591 2.560787 6 6 0 1.053415 0.914729 0.596055 7 1 0 1.674624 1.740966 0.953652 8 6 0 0.760870 0.789540 -0.698354 9 1 0 1.119859 1.471033 -1.453568 10 1 0 0.147468 -0.007626 -1.098715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.073456 1.819889 0.000000 4 C 1.332897 2.112265 2.123382 0.000000 5 H 2.100985 2.437570 3.081357 1.096734 0.000000 6 C 2.491352 3.474057 2.794322 1.468865 2.174585 7 H 3.377816 4.252834 3.809531 2.160726 2.414776 8 C 3.037278 4.111928 2.867030 2.485815 3.385066 9 H 4.108194 5.185234 3.887786 3.476289 4.277417 10 H 2.862403 3.895380 2.372051 2.789652 3.812947 6 7 8 9 10 6 C 0.000000 7 H 1.093820 0.000000 8 C 1.332948 2.114068 0.000000 9 H 2.124816 2.485022 1.078728 0.000000 10 H 2.131601 3.098708 1.082601 1.804965 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 -1.516513 -0.504424 -0.056020 2 1 0 -2.592710 -0.431385 0.054341 3 1 0 -1.150236 -1.485212 -0.293095 4 6 0 -0.729266 0.562977 0.076304 5 1 0 -1.175715 1.533567 0.324225 6 6 0 0.731482 0.569297 -0.077771 7 1 0 1.151850 1.549960 -0.318672 8 6 0 1.518678 -0.497979 0.056377 9 1 0 2.591411 -0.457703 -0.049811 10 1 0 1.149112 -1.488445 0.289667 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0941726 5.7680153 4.5788625 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 70.6886896141 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 -0.000488 -0.000299 Ang= -0.07 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) = 0.468826564843E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.000233475 -0.000350633 0.003688939 2 1 -0.001368715 -0.000531742 -0.002706931 3 1 -0.003029870 -0.001236788 -0.001781998 4 6 0.003885144 0.000337407 0.001182523 5 1 0.000740014 0.002006957 -0.001278725 6 6 -0.000183024 0.000266159 0.003270676 7 1 0.000520423 0.000170368 -0.000071376 8 6 -0.000982497 -0.001677363 -0.001751614 9 1 -0.000039218 0.000619119 -0.000564624 10 1 0.000691219 0.000396515 0.000013131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003885144 RMS 0.001625466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005013410 RMS 0.001530706 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.31D-05 DEPred=-5.18D-05 R= 4.46D-01 Trust test= 4.46D-01 RLast= 4.81D-01 DXMaxT set to 1.11D-01 ITU= 0 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00999 0.01929 0.02007 0.02587 Eigenvalues --- 0.04606 0.04754 0.09133 0.15992 0.16018 Eigenvalues --- 0.16089 0.16213 0.20423 0.21954 0.24564 Eigenvalues --- 0.33722 0.36683 0.37171 0.37227 0.37278 Eigenvalues --- 0.37525 0.44711 0.65577 0.82474 RFO step: Lambda=-2.08669979D-04 EMin= 1.04880329D-04 Quartic linear search produced a step of -0.31753. Iteration 1 RMS(Cart)= 0.10231226 RMS(Int)= 0.00484097 Iteration 2 RMS(Cart)= 0.00660116 RMS(Int)= 0.00003335 Iteration 3 RMS(Cart)= 0.00001839 RMS(Int)= 0.00003212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04904 -0.00140 -0.00176 0.00396 0.00220 2.05124 R2 2.02854 0.00330 0.00305 -0.00526 -0.00221 2.02633 R3 2.51881 0.00501 0.00039 0.00435 0.00474 2.52355 R4 2.07253 -0.00065 -0.00098 0.00261 0.00163 2.07416 R5 2.77575 -0.00078 0.00011 -0.00365 -0.00354 2.77221 R6 2.06702 0.00040 0.00027 0.00005 0.00032 2.06734 R7 2.51891 0.00237 0.00038 0.00299 0.00337 2.52227 R8 2.03850 0.00077 0.00065 -0.00090 -0.00025 2.03825 R9 2.04582 -0.00069 -0.00087 0.00217 0.00130 2.04712 A1 2.00720 -0.00299 -0.00787 0.02071 0.01285 2.02005 A2 2.12018 0.00250 0.00623 -0.01199 -0.00575 2.11443 A3 2.15565 0.00050 0.00169 -0.00874 -0.00703 2.14862 A4 2.08371 0.00305 0.00319 0.00264 0.00575 2.08946 A5 2.19001 -0.00124 -0.00088 0.00118 0.00021 2.19022 A6 2.00946 -0.00181 -0.00233 -0.00375 -0.00617 2.00329 A7 1.99231 0.00037 0.00069 -0.00151 -0.00082 1.99150 A8 2.18133 -0.00038 0.00123 -0.00435 -0.00311 2.17822 A9 2.10954 0.00002 -0.00197 0.00585 0.00388 2.11343 A10 2.15015 -0.00002 -0.00074 0.00270 0.00197 2.15212 A11 2.15631 0.00023 0.00112 -0.00350 -0.00238 2.15394 A12 1.97669 -0.00021 -0.00038 0.00074 0.00037 1.97706 D1 0.02397 -0.00074 -0.00690 -0.01934 -0.02627 -0.00230 D2 -3.12169 -0.00035 -0.00191 0.00345 0.00157 -3.12012 D3 -3.13709 -0.00029 -0.00122 -0.02022 -0.02147 3.12463 D4 0.00043 0.00010 0.00377 0.00258 0.00638 0.00681 D5 2.74584 -0.00029 0.07633 -0.26033 -0.18399 2.56185 D6 -0.39769 -0.00051 0.07035 -0.26267 -0.19227 -0.58996 D7 -0.39966 0.00009 0.08110 -0.23839 -0.15733 -0.55700 D8 2.73999 -0.00014 0.07512 -0.24072 -0.16562 2.57437 D9 -3.12627 -0.00015 -0.00207 -0.02978 -0.03185 3.12507 D10 0.00678 -0.00017 0.00261 -0.03884 -0.03622 -0.02944 D11 0.01326 -0.00039 -0.00840 -0.03227 -0.04068 -0.02742 D12 -3.13688 -0.00041 -0.00371 -0.04133 -0.04505 3.10126 Item Value Threshold Converged? Maximum Force 0.005013 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.288606 0.001800 NO RMS Displacement 0.102816 0.001200 NO Predicted change in Energy=-1.246249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494483 -0.771742 1.607134 2 1 0 -0.740367 -1.441951 2.424814 3 1 0 -1.200725 -0.742149 0.800819 4 6 0 0.614705 -0.028543 1.632880 5 1 0 1.291751 -0.091198 2.494507 6 6 0 1.025797 0.924188 0.595877 7 1 0 1.563587 1.796625 0.978564 8 6 0 0.796184 0.774443 -0.710398 9 1 0 1.096689 1.498315 -1.451393 10 1 0 0.300191 -0.090689 -1.133544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085468 0.000000 3 H 1.072286 1.827296 0.000000 4 C 1.335405 2.112132 2.120695 0.000000 5 H 2.107416 2.441085 3.082978 1.097596 0.000000 6 C 2.492001 3.473177 2.788563 1.466993 2.169455 7 H 3.350710 4.229447 3.757445 2.158644 2.436361 8 C 3.070417 4.135571 2.927708 2.483681 3.356536 9 H 4.127901 5.200473 3.920491 3.475104 4.258488 10 H 2.933710 3.945957 2.533557 2.784939 3.761109 6 7 8 9 10 6 C 0.000000 7 H 1.093990 0.000000 8 C 1.334729 2.118102 0.000000 9 H 2.127431 2.492322 1.078596 0.000000 10 H 2.132458 3.101471 1.083289 1.805650 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 -1.532362 -0.495451 -0.082797 2 1 0 -2.601213 -0.418224 0.089929 3 1 0 -1.184333 -1.448580 -0.429523 4 6 0 -0.723473 0.548504 0.115098 5 1 0 -1.141984 1.504106 0.456257 6 6 0 0.725798 0.558079 -0.112035 7 1 0 1.118227 1.520603 -0.453152 8 6 0 1.533772 -0.486979 0.079102 9 1 0 2.595275 -0.457310 -0.109842 10 1 0 1.191612 -1.445510 0.450126 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3797943 5.6574142 4.5782883 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 70.6188389318 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000132 -0.001348 -0.000113 Ang= 0.16 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) = 0.468012617718E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.004697071 0.001308489 0.003939715 2 1 -0.002121714 0.000267457 -0.003325385 3 1 -0.003674946 -0.001546090 -0.001794326 4 6 0.001110164 -0.001517290 0.003101693 5 1 0.000545847 0.000949432 -0.001662455 6 6 -0.000306381 0.000374390 -0.001062583 7 1 -0.000414411 0.000654538 -0.000141730 8 6 -0.000331835 -0.001927895 0.000936492 9 1 0.000650826 0.000220771 -0.000439841 10 1 -0.000154622 0.001216198 0.000448420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697071 RMS 0.001827731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003785328 RMS 0.001405853 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -8.14D-05 DEPred=-1.25D-04 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.8725D-01 1.0842D+00 Trust test= 6.53D-01 RLast= 3.61D-01 DXMaxT set to 1.87D-01 ITU= 1 0 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.01695 0.01781 0.01958 0.02565 Eigenvalues --- 0.04589 0.04746 0.09494 0.12585 0.15993 Eigenvalues --- 0.16088 0.16121 0.16269 0.21939 0.22202 Eigenvalues --- 0.31750 0.36208 0.36843 0.37183 0.37230 Eigenvalues --- 0.37291 0.38037 0.65199 0.76033 RFO step: Lambda=-4.76897489D-04 EMin= 2.57880392D-04 Quartic linear search produced a step of -0.23482. Iteration 1 RMS(Cart)= 0.08352366 RMS(Int)= 0.00278591 Iteration 2 RMS(Cart)= 0.00399552 RMS(Int)= 0.00003843 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00003803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05124 -0.00219 -0.00052 -0.01090 -0.01142 2.03982 R2 2.02633 0.00373 0.00052 0.02009 0.02061 2.04693 R3 2.52355 0.00092 -0.00111 0.01133 0.01022 2.53377 R4 2.07416 -0.00102 -0.00038 -0.00537 -0.00575 2.06840 R5 2.77221 0.00038 0.00083 -0.00551 -0.00468 2.76753 R6 2.06734 0.00027 -0.00008 0.00218 0.00211 2.06945 R7 2.52227 -0.00090 -0.00079 0.01187 0.01108 2.53335 R8 2.03825 0.00063 0.00006 0.00424 0.00430 2.04255 R9 2.04712 -0.00108 -0.00031 -0.00475 -0.00505 2.04207 A1 2.02005 -0.00379 -0.00302 -0.04221 -0.04527 1.97477 A2 2.11443 0.00295 0.00135 0.03534 0.03665 2.15108 A3 2.14862 0.00084 0.00165 0.00710 0.00871 2.15732 A4 2.08946 0.00297 -0.00135 0.03422 0.03289 2.12235 A5 2.19022 -0.00248 -0.00005 -0.01566 -0.01569 2.17453 A6 2.00329 -0.00049 0.00145 -0.01860 -0.01713 1.98616 A7 1.99150 0.00081 0.00019 0.00512 0.00522 1.99672 A8 2.17822 -0.00096 0.00073 -0.00326 -0.00262 2.17560 A9 2.11343 0.00014 -0.00091 -0.00166 -0.00266 2.11077 A10 2.15212 -0.00012 -0.00046 -0.00178 -0.00226 2.14986 A11 2.15394 0.00012 0.00056 0.00323 0.00377 2.15771 A12 1.97706 0.00001 -0.00009 -0.00155 -0.00165 1.97541 D1 -0.00230 -0.00011 0.00617 -0.03293 -0.02672 -0.02902 D2 -3.12012 -0.00035 -0.00037 -0.03081 -0.03122 3.13185 D3 3.12463 0.00025 0.00504 -0.01361 -0.00854 3.11609 D4 0.00681 0.00001 -0.00150 -0.01150 -0.01304 -0.00623 D5 2.56185 0.00005 0.04320 0.09504 0.13818 2.70004 D6 -0.58996 0.00001 0.04515 0.11807 0.16320 -0.42676 D7 -0.55700 -0.00022 0.03694 0.09642 0.13338 -0.42362 D8 2.57437 -0.00026 0.03889 0.11945 0.15840 2.73277 D9 3.12507 0.00046 0.00748 -0.01794 -0.01044 3.11463 D10 -0.02944 0.00065 0.00850 -0.02901 -0.02048 -0.04992 D11 -0.02742 0.00041 0.00955 0.00664 0.01617 -0.01125 D12 3.10126 0.00061 0.01058 -0.00443 0.00613 3.10738 Item Value Threshold Converged? Maximum Force 0.003785 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.201808 0.001800 NO RMS Displacement 0.083221 0.001200 NO Predicted change in Energy=-2.702991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469987 -0.783066 1.587753 2 1 0 -0.770558 -1.456321 2.376133 3 1 0 -1.134985 -0.804458 0.732990 4 6 0 0.618834 -0.004092 1.661586 5 1 0 1.255581 0.008753 2.551771 6 6 0 1.060051 0.910341 0.606151 7 1 0 1.663872 1.752469 0.960373 8 6 0 0.759230 0.776393 -0.693368 9 1 0 1.077891 1.479622 -1.449811 10 1 0 0.193399 -0.052344 -1.094317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079425 0.000000 3 H 1.083190 1.804897 0.000000 4 C 1.340814 2.133063 2.139803 0.000000 5 H 2.129294 2.506498 3.111926 1.094551 0.000000 6 C 2.484388 3.476356 2.788334 1.464514 2.153260 7 H 3.372818 4.269328 3.797787 2.160859 2.395787 8 C 3.024302 4.092322 2.849849 2.484890 3.371433 9 H 4.091757 5.164724 3.857260 3.477489 4.267046 10 H 2.857890 3.865797 2.381035 2.788965 3.798147 6 7 8 9 10 6 C 0.000000 7 H 1.095104 0.000000 8 C 1.340592 2.122725 0.000000 9 H 2.133396 2.495357 1.080870 0.000000 10 H 2.137625 3.105059 1.080616 1.804333 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 -1.511134 -0.504663 -0.065484 2 1 0 -2.581708 -0.482424 0.070662 3 1 0 -1.136275 -1.484960 -0.333438 4 6 0 -0.728221 0.573177 0.086467 5 1 0 -1.144917 1.554303 0.335058 6 6 0 0.726879 0.573896 -0.079323 7 1 0 1.151012 1.546746 -0.349373 8 6 0 1.510541 -0.504760 0.060531 9 1 0 2.580481 -0.482228 -0.091131 10 1 0 1.143026 -1.477336 0.355081 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6446070 5.8130374 4.5975164 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 70.6516361388 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000604 0.001339 0.000545 Ang= 0.18 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) = 0.468507637451E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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 0.006291938 0.003890848 -0.000073568 2 1 -0.000058957 0.000607855 0.000469576 3 1 0.001120224 0.000196438 0.001004364 4 6 -0.005792649 -0.005658826 0.000849940 5 1 -0.001044001 -0.001784825 0.000211356 6 6 -0.003217486 0.002535422 -0.008924911 7 1 -0.000332748 -0.000302338 -0.000784260 8 6 0.003398917 0.000433720 0.006248281 9 1 0.000289748 -0.000457734 0.000629353 10 1 -0.000654986 0.000539440 0.000369868 ------------------------------------------------------------------- Cartesian Forces: Max 0.008924911 RMS 0.003043178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008776093 RMS 0.002238260 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 DE= 4.95D-05 DEPred=-2.70D-04 R=-1.83D-01 Trust test=-1.83D-01 RLast= 3.12D-01 DXMaxT set to 9.36D-02 ITU= -1 1 0 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54803. Iteration 1 RMS(Cart)= 0.04527398 RMS(Int)= 0.00082904 Iteration 2 RMS(Cart)= 0.00127251 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03982 -0.00002 0.00626 0.00000 0.00626 2.04608 R2 2.04693 -0.00148 -0.01129 0.00000 -0.01129 2.03564 R3 2.53377 -0.00878 -0.00560 0.00000 -0.00560 2.52817 R4 2.06840 -0.00046 0.00315 0.00000 0.00315 2.07155 R5 2.76753 0.00333 0.00257 0.00000 0.00257 2.77010 R6 2.06945 -0.00067 -0.00115 0.00000 -0.00115 2.06829 R7 2.53335 -0.00776 -0.00607 0.00000 -0.00607 2.52728 R8 2.04255 -0.00065 -0.00236 0.00000 -0.00236 2.04019 R9 2.04207 -0.00021 0.00277 0.00000 0.00277 2.04484 A1 1.97477 0.00047 0.02481 0.00000 0.02482 1.99960 A2 2.15108 -0.00031 -0.02009 0.00000 -0.02007 2.13101 A3 2.15732 -0.00016 -0.00477 0.00000 -0.00476 2.15256 A4 2.12235 -0.00224 -0.01803 0.00000 -0.01803 2.10432 A5 2.17453 0.00051 0.00860 0.00000 0.00860 2.18313 A6 1.98616 0.00174 0.00939 0.00000 0.00939 1.99555 A7 1.99672 0.00032 -0.00286 0.00000 -0.00284 1.99388 A8 2.17560 0.00063 0.00143 0.00000 0.00146 2.17706 A9 2.11077 -0.00094 0.00146 0.00000 0.00148 2.11225 A10 2.14986 -0.00032 0.00124 0.00000 0.00124 2.15110 A11 2.15771 -0.00002 -0.00207 0.00000 -0.00206 2.15565 A12 1.97541 0.00035 0.00091 0.00000 0.00091 1.97632 D1 -0.02902 0.00060 0.01464 0.00000 0.01464 -0.01439 D2 3.13185 0.00054 0.01711 0.00000 0.01712 -3.13422 D3 3.11609 0.00008 0.00468 0.00000 0.00467 3.12076 D4 -0.00623 0.00002 0.00714 0.00000 0.00715 0.00092 D5 2.70004 0.00015 -0.07573 0.00000 -0.07571 2.62432 D6 -0.42676 -0.00060 -0.08944 0.00000 -0.08944 -0.51620 D7 -0.42362 0.00013 -0.07310 0.00000 -0.07310 -0.49671 D8 2.73277 -0.00062 -0.08681 0.00000 -0.08682 2.64595 D9 3.11463 0.00075 0.00572 0.00000 0.00571 3.12035 D10 -0.04992 0.00115 0.01122 0.00000 0.01122 -0.03870 D11 -0.01125 -0.00006 -0.00886 0.00000 -0.00886 -0.02010 D12 3.10738 0.00035 -0.00336 0.00000 -0.00335 3.10403 Item Value Threshold Converged? Maximum Force 0.008776 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.109788 0.001800 NO RMS Displacement 0.045550 0.001200 NO Predicted change in Energy=-1.087701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483297 -0.776858 1.597870 2 1 0 -0.754616 -1.448502 2.402607 3 1 0 -1.171383 -0.769890 0.769088 4 6 0 0.617184 -0.017612 1.646107 5 1 0 1.276434 -0.046395 2.521468 6 6 0 1.041534 0.918369 0.600809 7 1 0 1.609243 1.777891 0.970734 8 6 0 0.779200 0.774978 -0.702726 9 1 0 1.087533 1.489838 -1.450718 10 1 0 0.251496 -0.074522 -1.115978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082737 0.000000 3 H 1.077214 1.817303 0.000000 4 C 1.337849 2.121691 2.129333 0.000000 5 H 2.117372 2.470869 3.096141 1.096220 0.000000 6 C 2.488582 3.474868 2.788466 1.465872 2.162147 7 H 3.361364 4.248258 3.776736 2.159662 2.417345 8 C 3.048744 4.115767 2.890956 2.484243 3.364123 9 H 4.110877 5.184155 3.890580 3.476199 4.263093 10 H 2.897960 3.909031 2.462032 2.786769 3.779194 6 7 8 9 10 6 C 0.000000 7 H 1.094493 0.000000 8 C 1.337379 2.120206 0.000000 9 H 2.130130 2.493709 1.079624 0.000000 10 H 2.134795 3.103108 1.082080 1.805057 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 -1.522319 -0.500013 -0.075176 2 1 0 -2.592572 -0.447927 0.080275 3 1 0 -1.161474 -1.465993 -0.386727 4 6 0 -0.725759 0.560088 0.102362 5 1 0 -1.144289 1.527995 0.401838 6 6 0 0.726423 0.565681 -0.097432 7 1 0 1.133710 1.533249 -0.407020 8 6 0 1.522912 -0.495356 0.071059 9 1 0 2.588358 -0.469035 -0.101331 10 1 0 1.168728 -1.460687 0.408088 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0303520 5.7296588 4.5871133 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 70.6341055407 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000313 0.000682 0.000233 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000294 -0.000663 -0.000312 Ang= -0.09 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) = 0.466895151057E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 0.005365750 0.002478919 0.002088121 2 1 -0.001095518 0.000426639 -0.001656149 3 1 -0.001435331 -0.000808524 -0.000562433 4 6 -0.002080367 -0.003318339 0.002182104 5 1 -0.000193795 -0.000302941 -0.000838332 6 6 -0.001578789 0.001310653 -0.004630796 7 1 -0.000356002 0.000222842 -0.000438999 8 6 0.001245066 -0.000813938 0.003406307 9 1 0.000488850 -0.000093227 0.000040738 10 1 -0.000359863 0.000897915 0.000409438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005365750 RMS 0.001902427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004027425 RMS 0.001179279 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 21 ITU= 0 -1 1 0 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.01668 0.01913 0.02251 0.02613 Eigenvalues --- 0.04635 0.04761 0.09012 0.11432 0.16013 Eigenvalues --- 0.16106 0.16170 0.16390 0.21880 0.22524 Eigenvalues --- 0.34704 0.36310 0.36742 0.37197 0.37230 Eigenvalues --- 0.37301 0.38198 0.72172 0.77521 RFO step: Lambda=-3.58127263D-04 EMin= 4.43076906D-04 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.10175377 RMS(Int)= 0.00669103 Iteration 2 RMS(Cart)= 0.01097173 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00005740 RMS(Int)= 0.00000393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04608 -0.00122 0.00000 -0.00474 -0.00475 2.04133 R2 2.03564 0.00134 0.00000 0.00638 0.00638 2.04202 R3 2.52817 -0.00352 0.00000 -0.00490 -0.00490 2.52327 R4 2.07155 -0.00078 0.00000 -0.00293 -0.00293 2.06862 R5 2.77010 0.00168 0.00000 0.00444 0.00444 2.77454 R6 2.06829 -0.00016 0.00000 -0.00020 -0.00020 2.06809 R7 2.52728 -0.00403 0.00000 -0.00309 -0.00309 2.52419 R8 2.04019 0.00005 0.00000 0.00075 0.00075 2.04095 R9 2.04484 -0.00069 0.00000 -0.00236 -0.00236 2.04248 A1 1.99960 -0.00185 0.00000 -0.01960 -0.01961 1.97999 A2 2.13101 0.00145 0.00000 0.01230 0.01230 2.14331 A3 2.15256 0.00040 0.00000 0.00730 0.00730 2.15986 A4 2.10432 0.00062 0.00000 0.00830 0.00830 2.11263 A5 2.18313 -0.00116 0.00000 -0.01373 -0.01374 2.16939 A6 1.99555 0.00055 0.00000 0.00556 0.00555 2.00109 A7 1.99388 0.00062 0.00000 0.00406 0.00406 1.99794 A8 2.17706 -0.00029 0.00000 -0.00742 -0.00743 2.16963 A9 2.11225 -0.00033 0.00000 0.00336 0.00336 2.11560 A10 2.15110 -0.00021 0.00000 -0.00098 -0.00098 2.15012 A11 2.15565 0.00005 0.00000 -0.00005 -0.00005 2.15559 A12 1.97632 0.00016 0.00000 0.00106 0.00106 1.97738 D1 -0.01439 0.00022 0.00000 0.00845 0.00845 -0.00593 D2 -3.13422 0.00006 0.00000 0.00074 0.00074 -3.13349 D3 3.12076 0.00016 0.00000 0.00731 0.00732 3.12808 D4 0.00092 0.00000 0.00000 -0.00039 -0.00040 0.00052 D5 2.62432 0.00009 0.00002 -0.20504 -0.20503 2.41929 D6 -0.51620 -0.00028 0.00002 -0.21243 -0.21242 -0.72862 D7 -0.49671 -0.00006 0.00001 -0.21238 -0.21236 -0.70907 D8 2.64595 -0.00043 0.00002 -0.21976 -0.21974 2.42621 D9 3.12035 0.00059 0.00000 0.03244 0.03244 -3.13040 D10 -0.03870 0.00087 0.00000 0.03462 0.03461 -0.00409 D11 -0.02010 0.00020 0.00000 0.02458 0.02458 0.00447 D12 3.10403 0.00048 0.00000 0.02675 0.02675 3.13079 Item Value Threshold Converged? Maximum Force 0.004027 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.282942 0.001800 NO RMS Displacement 0.108767 0.001200 NO Predicted change in Energy=-2.122481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501364 -0.748435 1.624325 2 1 0 -0.752645 -1.458585 2.398555 3 1 0 -1.257455 -0.663481 0.856998 4 6 0 0.632621 -0.043481 1.629702 5 1 0 1.363334 -0.155792 2.437007 6 6 0 1.002532 0.936351 0.600735 7 1 0 1.459516 1.851564 0.989618 8 6 0 0.818869 0.757289 -0.710150 9 1 0 1.107202 1.486670 -1.452656 10 1 0 0.380717 -0.134804 -1.134873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080226 0.000000 3 H 1.080593 1.806494 0.000000 4 C 1.335257 2.124292 2.133977 0.000000 5 H 2.118674 2.485180 3.102049 1.094667 0.000000 6 C 2.479505 3.471098 2.780768 1.468223 2.166759 7 H 3.317816 4.223251 3.704722 2.164407 2.476623 8 C 3.075710 4.128414 2.964062 2.480086 3.321860 9 H 4.129285 5.192821 3.943254 3.473834 4.229983 10 H 2.961045 3.939800 2.632614 2.777530 3.704633 6 7 8 9 10 6 C 0.000000 7 H 1.094386 0.000000 8 C 1.335745 2.120631 0.000000 9 H 2.128432 2.494389 1.080022 0.000000 10 H 2.132220 3.102084 1.080832 1.804977 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 -1.534150 -0.483283 -0.098006 2 1 0 -2.592902 -0.455152 0.114458 3 1 0 -1.206493 -1.419290 -0.527205 4 6 0 -0.720389 0.547599 0.142802 5 1 0 -1.102528 1.481141 0.567966 6 6 0 0.719979 0.548670 -0.141832 7 1 0 1.096589 1.482236 -0.571133 8 6 0 1.535386 -0.482054 0.096772 9 1 0 2.595038 -0.458008 -0.110612 10 1 0 1.205346 -1.416518 0.528106 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3787871 5.6237247 4.6109781 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 70.6071257250 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000043 -0.001777 0.000157 Ang= 0.20 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) = 0.464770825978E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 0.001855691 0.000820450 0.000440155 2 1 -0.000471993 -0.000082769 -0.000093465 3 1 0.000190806 0.000088076 -0.000080118 4 6 -0.001773407 -0.001939993 0.000720413 5 1 0.000036065 0.000275319 -0.000500565 6 6 -0.000502600 0.001012627 -0.003157405 7 1 0.000040064 -0.000298885 -0.000036432 8 6 0.000909505 0.000044729 0.002544899 9 1 -0.000124718 0.000052835 0.000063847 10 1 -0.000159412 0.000027611 0.000098671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157405 RMS 0.001017483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002759797 RMS 0.000640530 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 Update second derivatives using D2CorX and points 20 19 21 22 DE= -2.12D-04 DEPred=-2.12D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.5746D-01 1.2915D+00 Trust test= 1.00D+00 RLast= 4.31D-01 DXMaxT set to 1.57D-01 ITU= 1 0 -1 1 0 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.01748 0.01912 0.02051 0.02589 Eigenvalues --- 0.04618 0.04749 0.08495 0.10598 0.16008 Eigenvalues --- 0.16147 0.16222 0.16347 0.21925 0.22439 Eigenvalues --- 0.34050 0.35798 0.36699 0.37197 0.37239 Eigenvalues --- 0.37285 0.37800 0.64603 0.76845 RFO step: Lambda=-5.00310143D-05 EMin= 6.32967062D-04 Quartic linear search produced a step of 0.16593. Iteration 1 RMS(Cart)= 0.00975388 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00009194 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04133 0.00010 -0.00079 0.00003 -0.00076 2.04057 R2 2.04202 -0.00007 0.00106 0.00088 0.00194 2.04397 R3 2.52327 -0.00177 -0.00081 -0.00420 -0.00501 2.51826 R4 2.06862 -0.00037 -0.00049 -0.00092 -0.00141 2.06722 R5 2.77454 0.00094 0.00074 0.00459 0.00533 2.77987 R6 2.06809 -0.00025 -0.00003 -0.00023 -0.00027 2.06782 R7 2.52419 -0.00276 -0.00051 -0.00559 -0.00610 2.51809 R8 2.04095 -0.00004 0.00012 0.00033 0.00046 2.04141 R9 2.04248 0.00000 -0.00039 0.00025 -0.00014 2.04234 A1 1.97999 -0.00018 -0.00325 -0.00181 -0.00506 1.97493 A2 2.14331 0.00077 0.00204 0.00778 0.00982 2.15314 A3 2.15986 -0.00060 0.00121 -0.00597 -0.00475 2.15510 A4 2.11263 0.00051 0.00138 0.00619 0.00757 2.12019 A5 2.16939 -0.00013 -0.00228 0.00002 -0.00226 2.16712 A6 2.00109 -0.00038 0.00092 -0.00625 -0.00534 1.99576 A7 1.99794 0.00005 0.00067 -0.00077 -0.00012 1.99782 A8 2.16963 -0.00024 -0.00123 -0.00018 -0.00144 2.16819 A9 2.11560 0.00019 0.00056 0.00089 0.00143 2.11703 A10 2.15012 0.00002 -0.00016 0.00048 0.00030 2.15042 A11 2.15559 -0.00011 -0.00001 -0.00041 -0.00044 2.15515 A12 1.97738 0.00009 0.00018 0.00007 0.00023 1.97761 D1 -0.00593 0.00008 0.00140 -0.00007 0.00133 -0.00461 D2 -3.13349 0.00010 0.00012 0.00420 0.00433 -3.12916 D3 3.12808 0.00004 0.00121 0.00131 0.00252 3.13060 D4 0.00052 0.00007 -0.00007 0.00559 0.00552 0.00605 D5 2.41929 0.00006 -0.03402 0.02026 -0.01376 2.40553 D6 -0.72862 -0.00011 -0.03525 0.00935 -0.02589 -0.75451 D7 -0.70907 0.00008 -0.03524 0.02420 -0.01104 -0.72011 D8 2.42621 -0.00009 -0.03646 0.01329 -0.02318 2.40303 D9 -3.13040 -0.00003 0.00538 -0.00368 0.00170 -3.12870 D10 -0.00409 0.00023 0.00574 0.00746 0.01320 0.00912 D11 0.00447 -0.00021 0.00408 -0.01530 -0.01123 -0.00676 D12 3.13079 0.00005 0.00444 -0.00416 0.00027 3.13106 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.022824 0.001800 NO RMS Displacement 0.009746 0.001200 NO Predicted change in Energy=-2.976276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501148 -0.746788 1.628521 2 1 0 -0.759317 -1.460224 2.396882 3 1 0 -1.259312 -0.653392 0.862774 4 6 0 0.633497 -0.047922 1.628675 5 1 0 1.373958 -0.161077 2.425908 6 6 0 0.996168 0.938800 0.599686 7 1 0 1.447438 1.855934 0.990315 8 6 0 0.823865 0.755015 -0.708800 9 1 0 1.106987 1.486711 -1.451387 10 1 0 0.391191 -0.139760 -1.133313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079824 0.000000 3 H 1.081621 1.804012 0.000000 4 C 1.332604 2.127127 2.129771 0.000000 5 H 2.120120 2.497897 3.101592 1.093923 0.000000 6 C 2.478238 3.473753 2.773352 1.471043 2.165074 7 H 3.313375 4.224346 3.693167 2.166719 2.476825 8 C 3.078009 4.130255 2.965312 2.478858 3.311831 9 H 4.130429 5.193909 3.941415 3.473625 4.221362 10 H 2.965211 3.940758 2.640519 2.774117 3.692471 6 7 8 9 10 6 C 0.000000 7 H 1.094244 0.000000 8 C 1.332517 2.118457 0.000000 9 H 2.125885 2.492817 1.080265 0.000000 10 H 2.128985 3.099718 1.080759 1.805254 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 -1.535872 -0.479279 -0.099484 2 1 0 -2.594532 -0.460485 0.112429 3 1 0 -1.206258 -1.411757 -0.537370 4 6 0 -0.720697 0.545589 0.147429 5 1 0 -1.091378 1.478370 0.582382 6 6 0 0.720411 0.544690 -0.147828 7 1 0 1.094620 1.476744 -0.582124 8 6 0 1.535660 -0.479765 0.100090 9 1 0 2.594482 -0.458321 -0.113003 10 1 0 1.206056 -1.411964 0.536445 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4764237 5.6136189 4.6169241 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 70.6249654003 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000150 0.000261 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) = 0.464585562787E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 -0.001147544 -0.000626531 -0.000341284 2 1 0.000062981 -0.000064934 0.000194053 3 1 0.000120940 0.000042828 0.000100765 4 6 0.000900119 0.001015386 0.000032720 5 1 0.000000379 -0.000084060 -0.000080525 6 6 0.000696436 0.000131109 0.001357383 7 1 -0.000229544 -0.000160270 0.000207328 8 6 -0.000448277 0.000033014 -0.001218232 9 1 0.000038324 -0.000087438 -0.000081013 10 1 0.000006186 -0.000199104 -0.000171196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357383 RMS 0.000516108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531099 RMS 0.000355713 Search for a local minimum. Step number 23 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 19 21 22 23 DE= -1.85D-05 DEPred=-2.98D-05 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.6481D-01 1.4126D-01 Trust test= 6.22D-01 RLast= 4.71D-02 DXMaxT set to 1.57D-01 ITU= 1 1 0 -1 1 0 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00054 0.01729 0.01921 0.02281 0.02585 Eigenvalues --- 0.04638 0.04786 0.08929 0.10722 0.15999 Eigenvalues --- 0.16093 0.16163 0.16387 0.21933 0.22257 Eigenvalues --- 0.34623 0.36032 0.36894 0.37141 0.37232 Eigenvalues --- 0.37401 0.38402 0.75565 0.78324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-5.67031851D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72776 0.27224 Iteration 1 RMS(Cart)= 0.02829459 RMS(Int)= 0.00034072 Iteration 2 RMS(Cart)= 0.00045897 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04057 0.00017 0.00021 0.00026 0.00047 2.04104 R2 2.04397 -0.00015 -0.00053 -0.00013 -0.00066 2.04331 R3 2.51826 0.00116 0.00136 0.00017 0.00153 2.51979 R4 2.06722 -0.00005 0.00038 -0.00050 -0.00012 2.06710 R5 2.77987 -0.00024 -0.00145 0.00057 -0.00088 2.77899 R6 2.06782 -0.00015 0.00007 -0.00056 -0.00049 2.06733 R7 2.51809 0.00153 0.00166 -0.00007 0.00159 2.51968 R8 2.04141 0.00001 -0.00012 -0.00005 -0.00018 2.04123 R9 2.04234 0.00023 0.00004 0.00051 0.00055 2.04289 A1 1.97493 0.00012 0.00138 0.00087 0.00225 1.97718 A2 2.15314 -0.00015 -0.00267 0.00127 -0.00140 2.15173 A3 2.15510 0.00002 0.00129 -0.00216 -0.00086 2.15424 A4 2.12019 -0.00006 -0.00206 0.00332 0.00126 2.12145 A5 2.16712 0.00007 0.00062 -0.00186 -0.00125 2.16588 A6 1.99576 -0.00001 0.00145 -0.00143 0.00003 1.99578 A7 1.99782 -0.00025 0.00003 -0.00100 -0.00097 1.99685 A8 2.16819 -0.00005 0.00039 -0.00247 -0.00207 2.16611 A9 2.11703 0.00030 -0.00039 0.00351 0.00312 2.12015 A10 2.15042 0.00008 -0.00008 0.00081 0.00073 2.15114 A11 2.15515 0.00004 0.00012 -0.00077 -0.00065 2.15450 A12 1.97761 -0.00012 -0.00006 -0.00004 -0.00010 1.97751 D1 -0.00461 0.00006 -0.00036 0.00349 0.00313 -0.00147 D2 -3.12916 -0.00001 -0.00118 0.00110 -0.00008 -3.12924 D3 3.13060 0.00001 -0.00069 0.00166 0.00097 3.13157 D4 0.00605 -0.00006 -0.00150 -0.00074 -0.00224 0.00381 D5 2.40553 -0.00006 0.00375 -0.05777 -0.05402 2.35151 D6 -0.75451 0.00006 0.00705 -0.05494 -0.04790 -0.80241 D7 -0.72011 -0.00012 0.00301 -0.06005 -0.05704 -0.77715 D8 2.40303 0.00000 0.00631 -0.05722 -0.05091 2.35212 D9 -3.12870 0.00000 -0.00046 0.00037 -0.00010 -3.12880 D10 0.00912 -0.00014 -0.00359 -0.00140 -0.00500 0.00412 D11 -0.00676 0.00013 0.00306 0.00334 0.00640 -0.00036 D12 3.13106 -0.00002 -0.00007 0.00157 0.00150 3.13256 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.073891 0.001800 NO RMS Displacement 0.028325 0.001200 NO Predicted change in Energy=-7.708110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507529 -0.740395 1.635753 2 1 0 -0.757735 -1.460890 2.400500 3 1 0 -1.279523 -0.625924 0.887373 4 6 0 0.635839 -0.054444 1.622568 5 1 0 1.392467 -0.188057 2.401153 6 6 0 0.988234 0.940986 0.599078 7 1 0 1.408554 1.869298 0.997036 8 6 0 0.834198 0.752262 -0.711836 9 1 0 1.108531 1.489043 -1.452553 10 1 0 0.430292 -0.154582 -1.139811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081273 1.805265 0.000000 4 C 1.333414 2.127278 2.129721 0.000000 5 H 2.121533 2.498694 3.102062 1.093862 0.000000 6 C 2.477710 3.473116 2.771470 1.470576 2.164628 7 H 3.299975 4.213392 3.669322 2.165448 2.490886 8 C 3.088597 4.137502 2.987421 2.477814 3.299479 9 H 4.137594 5.199141 3.956153 3.473062 4.212403 10 H 2.987715 3.956217 2.693531 2.771826 3.669514 6 7 8 9 10 6 C 0.000000 7 H 1.093985 0.000000 8 C 1.333357 2.120825 0.000000 9 H 2.126977 2.497018 1.080170 0.000000 10 H 2.129626 3.101485 1.081050 1.805359 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 -1.540806 -0.475585 -0.104631 2 1 0 -2.596734 -0.457075 0.121698 3 1 0 -1.219715 -1.396784 -0.570940 4 6 0 -0.718385 0.540857 0.157021 5 1 0 -1.078349 1.463296 0.621850 6 6 0 0.718288 0.540686 -0.156931 7 1 0 1.079452 1.462429 -0.622500 8 6 0 1.540691 -0.475707 0.104680 9 1 0 2.596709 -0.456470 -0.121644 10 1 0 1.219911 -1.396899 0.570698 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5779218 5.5771547 4.6194458 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 70.6047486449 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000757 -0.000049 Ang= -0.09 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) = 0.464537737801E-01 A.U. after 12 cycles NFock= 11 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 0.000043513 0.000100562 0.000002194 2 1 0.000015662 0.000003964 0.000007827 3 1 0.000049944 -0.000048512 0.000017538 4 6 -0.000041630 -0.000195740 0.000162291 5 1 -0.000080883 -0.000025597 -0.000005084 6 6 -0.000003723 0.000322346 -0.000177557 7 1 -0.000000287 -0.000132911 0.000025334 8 6 0.000088754 0.000025150 0.000004601 9 1 -0.000028107 -0.000030040 0.000001559 10 1 -0.000043243 -0.000019222 -0.000038703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322346 RMS 0.000092883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243710 RMS 0.000063203 Search for a local minimum. Step number 24 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 19 21 22 23 24 DE= -4.78D-06 DEPred=-7.71D-06 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.6481D-01 3.1715D-01 Trust test= 6.20D-01 RLast= 1.06D-01 DXMaxT set to 2.65D-01 ITU= 1 1 1 0 -1 1 0 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00092 0.01708 0.01900 0.02357 0.02581 Eigenvalues --- 0.04650 0.04789 0.08695 0.10797 0.15472 Eigenvalues --- 0.16014 0.16152 0.16365 0.21878 0.22183 Eigenvalues --- 0.34665 0.35610 0.36881 0.37043 0.37229 Eigenvalues --- 0.37367 0.38725 0.74656 0.77990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-3.24307112D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61949 0.27737 0.10315 Iteration 1 RMS(Cart)= 0.01317679 RMS(Int)= 0.00007276 Iteration 2 RMS(Cart)= 0.00010160 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04104 0.00000 -0.00010 0.00015 0.00005 2.04109 R2 2.04331 -0.00005 0.00005 -0.00024 -0.00019 2.04312 R3 2.51979 -0.00012 -0.00007 0.00008 0.00001 2.51980 R4 2.06710 -0.00006 0.00019 -0.00027 -0.00008 2.06702 R5 2.77899 0.00024 -0.00021 0.00048 0.00027 2.77926 R6 2.06733 -0.00010 0.00021 -0.00041 -0.00020 2.06714 R7 2.51968 0.00003 0.00003 0.00012 0.00015 2.51983 R8 2.04123 -0.00003 0.00002 -0.00008 -0.00006 2.04116 R9 2.04289 0.00005 -0.00020 0.00025 0.00005 2.04294 A1 1.97718 0.00000 -0.00033 0.00020 -0.00013 1.97705 A2 2.15173 -0.00003 -0.00048 0.00006 -0.00042 2.15132 A3 2.15424 0.00003 0.00082 -0.00026 0.00055 2.15480 A4 2.12145 -0.00009 -0.00126 -0.00007 -0.00133 2.12012 A5 2.16588 0.00005 0.00071 0.00022 0.00093 2.16681 A6 1.99578 0.00004 0.00054 -0.00014 0.00040 1.99618 A7 1.99685 -0.00009 0.00038 -0.00076 -0.00037 1.99648 A8 2.16611 0.00003 0.00094 -0.00010 0.00084 2.16696 A9 2.12015 0.00006 -0.00133 0.00085 -0.00048 2.11967 A10 2.15114 0.00002 -0.00031 0.00020 -0.00011 2.15104 A11 2.15450 0.00001 0.00029 0.00004 0.00034 2.15484 A12 1.97751 -0.00003 0.00001 -0.00024 -0.00023 1.97728 D1 -0.00147 0.00000 -0.00133 0.00113 -0.00020 -0.00167 D2 -3.12924 0.00001 -0.00042 0.00059 0.00017 -3.12907 D3 3.13157 0.00003 -0.00063 0.00116 0.00053 3.13210 D4 0.00381 0.00004 0.00028 0.00062 0.00091 0.00471 D5 2.35151 0.00003 0.02198 0.00265 0.02463 2.37614 D6 -0.80241 0.00000 0.02090 0.00266 0.02355 -0.77885 D7 -0.77715 0.00004 0.02284 0.00215 0.02499 -0.75216 D8 2.35212 0.00001 0.02176 0.00215 0.02392 2.37604 D9 -3.12880 0.00000 -0.00014 0.00019 0.00005 -3.12874 D10 0.00412 0.00004 0.00054 0.00042 0.00096 0.00508 D11 -0.00036 -0.00003 -0.00128 0.00018 -0.00110 -0.00145 D12 3.13256 0.00001 -0.00060 0.00041 -0.00019 3.13237 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.034632 0.001800 NO RMS Displacement 0.013171 0.001200 NO Predicted change in Energy=-1.415468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504850 -0.743356 1.632178 2 1 0 -0.757956 -1.460172 2.399463 3 1 0 -1.270227 -0.639062 0.875705 4 6 0 0.634735 -0.051031 1.625401 5 1 0 1.383634 -0.176099 2.412770 6 6 0 0.992480 0.940139 0.599432 7 1 0 1.426431 1.863109 0.994891 8 6 0 0.829201 0.753773 -0.710781 9 1 0 1.107916 1.487773 -1.452576 10 1 0 0.411965 -0.147776 -1.137222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080099 0.000000 3 H 1.081171 1.805127 0.000000 4 C 1.333422 2.127072 2.129954 0.000000 5 H 2.120725 2.497083 3.101593 1.093819 0.000000 6 C 2.478451 3.473562 2.773093 1.470719 2.164990 7 H 3.306001 4.217649 3.680629 2.165239 2.484066 8 C 3.083917 4.134518 2.977335 2.478563 3.305848 9 H 4.134569 5.197121 3.949669 3.473581 4.217273 10 H 2.977388 3.949587 2.668897 2.773278 3.680677 6 7 8 9 10 6 C 0.000000 7 H 1.093881 0.000000 8 C 1.333436 2.120526 0.000000 9 H 2.126962 2.496482 1.080138 0.000000 10 H 2.129911 3.101404 1.081077 1.805219 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 -1.538564 -0.477718 -0.102296 2 1 0 -2.595886 -0.457914 0.117457 3 1 0 -1.213560 -1.404186 -0.555021 4 6 0 -0.719431 0.543151 0.152383 5 1 0 -1.085130 1.469886 0.603899 6 6 0 0.719360 0.543059 -0.152401 7 1 0 1.085490 1.469662 -0.603988 8 6 0 1.538556 -0.477763 0.102339 9 1 0 2.595928 -0.457555 -0.117330 10 1 0 1.213625 -1.404258 0.554836 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5190067 5.5935156 4.6170608 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 70.6099216999 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000350 -0.000017 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) = 0.464522834861E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.000017542 0.000004914 -0.000018495 2 1 -0.000000187 -0.000003230 0.000007566 3 1 0.000011040 -0.000001234 0.000009695 4 6 0.000020125 -0.000021163 0.000029550 5 1 -0.000016412 0.000007880 -0.000013640 6 6 0.000026118 0.000091055 -0.000028979 7 1 -0.000013356 -0.000058110 0.000021253 8 6 0.000003399 0.000015085 0.000020024 9 1 -0.000010734 -0.000014008 -0.000008885 10 1 -0.000002451 -0.000021190 -0.000018086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091055 RMS 0.000025057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052996 RMS 0.000016848 Search for a local minimum. Step number 25 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 19 21 22 23 24 25 DE= -1.49D-06 DEPred=-1.42D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 4.4536D-01 1.4593D-01 Trust test= 1.05D+00 RLast= 4.86D-02 DXMaxT set to 2.65D-01 ITU= 1 1 1 1 0 -1 1 0 0 1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00090 0.01770 0.01898 0.02350 0.02580 Eigenvalues --- 0.04684 0.04793 0.09233 0.10851 0.14168 Eigenvalues --- 0.16019 0.16150 0.16381 0.21813 0.22266 Eigenvalues --- 0.34200 0.34929 0.36899 0.37037 0.37229 Eigenvalues --- 0.37375 0.38895 0.74972 0.78377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-2.11134733D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23113 -0.14969 -0.05907 -0.02237 Iteration 1 RMS(Cart)= 0.00059282 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04109 0.00001 0.00003 0.00000 0.00003 2.04112 R2 2.04312 -0.00001 -0.00005 -0.00001 -0.00006 2.04306 R3 2.51980 0.00001 0.00002 0.00001 0.00002 2.51982 R4 2.06702 -0.00002 -0.00006 -0.00002 -0.00008 2.06694 R5 2.77926 0.00002 0.00011 -0.00003 0.00008 2.77934 R6 2.06714 -0.00005 -0.00009 -0.00008 -0.00017 2.06697 R7 2.51983 0.00001 0.00003 -0.00003 0.00000 2.51982 R8 2.04116 -0.00001 -0.00002 -0.00001 -0.00003 2.04114 R9 2.04294 0.00003 0.00005 0.00004 0.00009 2.04303 A1 1.97705 0.00000 0.00004 -0.00001 0.00003 1.97708 A2 2.15132 0.00000 0.00001 -0.00005 -0.00004 2.15128 A3 2.15480 0.00000 -0.00005 0.00006 0.00001 2.15481 A4 2.12012 0.00000 -0.00004 0.00002 -0.00001 2.12011 A5 2.16681 0.00000 0.00006 -0.00004 0.00003 2.16683 A6 1.99618 0.00000 -0.00003 0.00001 -0.00002 1.99617 A7 1.99648 -0.00003 -0.00017 -0.00012 -0.00029 1.99619 A8 2.16696 -0.00002 -0.00001 -0.00008 -0.00009 2.16687 A9 2.11967 0.00005 0.00017 0.00020 0.00038 2.12005 A10 2.15104 0.00002 0.00004 0.00011 0.00015 2.15119 A11 2.15484 0.00000 0.00002 -0.00002 0.00000 2.15484 A12 1.97728 -0.00002 -0.00006 -0.00009 -0.00014 1.97714 D1 -0.00167 0.00000 0.00024 -0.00028 -0.00005 -0.00172 D2 -3.12907 0.00000 0.00013 0.00005 0.00018 -3.12889 D3 3.13210 0.00000 0.00026 -0.00032 -0.00006 3.13204 D4 0.00471 0.00000 0.00015 0.00001 0.00016 0.00487 D5 2.37614 0.00000 0.00099 0.00011 0.00110 2.37724 D6 -0.77885 0.00000 0.00096 -0.00001 0.00096 -0.77790 D7 -0.75216 0.00000 0.00088 0.00042 0.00131 -0.75085 D8 2.37604 0.00000 0.00086 0.00030 0.00116 2.37720 D9 -3.12874 0.00000 0.00004 -0.00023 -0.00018 -3.12893 D10 0.00508 0.00000 0.00011 -0.00034 -0.00023 0.00485 D11 -0.00145 0.00000 0.00002 -0.00036 -0.00034 -0.00179 D12 3.13237 -0.00001 0.00008 -0.00047 -0.00038 3.13199 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001586 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-3.054045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0812 -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(4,6) 1.4707 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2613 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4608 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.474 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1488 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3727 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3897 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1576 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4482 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.2454 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4633 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.29 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0959 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2822 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4564 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.27 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1425 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.625 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0957 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1368 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -179.2638 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.291 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0832 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504850 -0.743356 1.632178 2 1 0 -0.757956 -1.460172 2.399463 3 1 0 -1.270227 -0.639062 0.875705 4 6 0 0.634735 -0.051031 1.625401 5 1 0 1.383634 -0.176099 2.412770 6 6 0 0.992480 0.940139 0.599432 7 1 0 1.426431 1.863109 0.994891 8 6 0 0.829201 0.753773 -0.710781 9 1 0 1.107916 1.487773 -1.452576 10 1 0 0.411965 -0.147776 -1.137222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080099 0.000000 3 H 1.081171 1.805127 0.000000 4 C 1.333422 2.127072 2.129954 0.000000 5 H 2.120725 2.497083 3.101593 1.093819 0.000000 6 C 2.478451 3.473562 2.773093 1.470719 2.164990 7 H 3.306001 4.217649 3.680629 2.165239 2.484066 8 C 3.083917 4.134518 2.977335 2.478563 3.305848 9 H 4.134569 5.197121 3.949669 3.473581 4.217273 10 H 2.977388 3.949587 2.668897 2.773278 3.680677 6 7 8 9 10 6 C 0.000000 7 H 1.093881 0.000000 8 C 1.333436 2.120526 0.000000 9 H 2.126962 2.496482 1.080138 0.000000 10 H 2.129911 3.101404 1.081077 1.805219 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 -1.538564 -0.477718 -0.102296 2 1 0 -2.595886 -0.457914 0.117457 3 1 0 -1.213560 -1.404186 -0.555021 4 6 0 -0.719431 0.543151 0.152383 5 1 0 -1.085130 1.469886 0.603899 6 6 0 0.719360 0.543059 -0.152401 7 1 0 1.085490 1.469662 -0.603988 8 6 0 1.538556 -0.477763 0.102339 9 1 0 2.595928 -0.457555 -0.117330 10 1 0 1.213625 -1.404258 0.554836 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5190067 5.5935156 4.6170608 ********************************************************************** 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 -- -1.03430 -0.94203 -0.80279 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54479 -0.53674 -0.47186 -0.43499 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06357 0.16000 0.19574 0.21082 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94203 -0.80279 -0.68312 -0.61422 1 1 C 1S 0.36780 -0.47757 0.37319 0.22770 0.04124 2 1PX 0.11687 -0.02861 -0.10611 -0.12953 -0.34803 3 1PY 0.10336 -0.09705 -0.13103 -0.29613 0.14105 4 1PZ 0.02205 -0.02767 -0.01884 -0.11774 0.09481 5 2 H 1S 0.12215 -0.21092 0.22894 0.17460 0.25320 6 3 H 1S 0.14534 -0.17416 0.22756 0.26513 -0.14765 7 4 C 1S 0.50840 -0.32407 -0.28407 -0.30959 -0.00216 8 1PX 0.05420 0.22629 -0.23253 0.14593 -0.29116 9 1PY -0.08924 0.10311 -0.23126 -0.13389 0.30506 10 1PZ -0.03974 0.01371 -0.01215 -0.12969 0.11807 11 5 H 1S 0.18135 -0.13798 -0.19870 -0.27752 0.26573 12 6 C 1S 0.50841 0.32401 -0.28403 0.30967 -0.00229 13 1PX -0.05418 0.22637 0.23251 0.14595 0.29116 14 1PY -0.08923 -0.10311 -0.23121 0.13394 0.30500 15 1PZ 0.03974 0.01370 0.01212 -0.12971 -0.11800 16 7 H 1S 0.18134 0.13800 -0.19859 0.27760 0.26565 17 8 C 1S 0.36782 0.47759 0.37308 -0.22779 0.04124 18 1PX -0.11687 -0.02859 0.10607 -0.12952 0.34807 19 1PY 0.10336 0.09704 -0.13100 0.29622 0.14109 20 1PZ -0.02206 -0.02768 0.01883 -0.11778 -0.09476 21 9 H 1S 0.12217 0.21094 0.22884 -0.17457 0.25326 22 10 H 1S 0.14536 0.17418 0.22753 -0.26527 -0.14765 6 7 8 9 10 O O O O O Eigenvalues -- -0.54479 -0.53674 -0.47186 -0.43499 -0.41328 1 1 C 1S -0.01894 0.01250 -0.01536 -0.00803 0.04587 2 1PX 0.15741 0.44812 0.19215 -0.31078 0.14313 3 1PY 0.40271 0.07082 -0.38435 0.11582 -0.06729 4 1PZ 0.16556 -0.15162 -0.08620 0.12775 0.42733 5 2 H 1S -0.09589 -0.32532 -0.17136 0.27261 -0.01846 6 3 H 1S -0.27080 0.09291 0.31049 -0.21720 -0.04647 7 4 C 1S 0.00873 0.05362 0.08174 0.05070 -0.02551 8 1PX -0.31065 -0.04361 0.06048 0.40061 0.08539 9 1PY -0.30677 -0.24067 0.20642 -0.14871 -0.32694 10 1PZ -0.00059 -0.24796 0.25020 -0.11116 0.38952 11 5 H 1S -0.11323 -0.17815 0.25725 -0.23405 -0.14541 12 6 C 1S 0.00851 -0.05366 -0.08178 0.05079 0.02545 13 1PX 0.31044 -0.04467 0.06034 -0.40059 0.08573 14 1PY -0.30590 0.24172 -0.20659 -0.14829 0.32713 15 1PZ -0.00021 -0.24794 0.25032 0.11143 0.38937 16 7 H 1S -0.11254 0.17853 -0.25742 -0.23386 0.14566 17 8 C 1S -0.01899 -0.01243 0.01538 -0.00804 -0.04587 18 1PX -0.15591 0.44870 0.19217 0.31084 0.14279 19 1PY 0.40236 -0.07214 0.38448 0.11578 0.06709 20 1PZ -0.16599 -0.15097 -0.08616 -0.12723 0.42746 21 9 H 1S -0.09473 0.32566 0.17147 0.27259 0.01820 22 10 H 1S -0.27105 -0.09196 -0.31057 -0.21698 0.04671 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06357 0.16000 0.19574 1 1 C 1S 0.02272 -0.02402 -0.03306 -0.00370 -0.08189 2 1PX -0.07064 0.07678 -0.10649 0.13605 -0.01773 3 1PY 0.23504 -0.23145 0.13229 -0.00096 -0.29732 4 1PZ -0.49355 0.48038 -0.40990 -0.03076 -0.09044 5 2 H 1S -0.01038 0.00735 0.01033 0.21666 0.08768 6 3 H 1S -0.00860 -0.00158 -0.00259 -0.09538 -0.25130 7 4 C 1S -0.00548 0.00904 0.00685 0.27188 -0.03603 8 1PX -0.07235 -0.08618 0.09152 0.57611 -0.04542 9 1PY 0.11079 0.16893 -0.21641 -0.02111 -0.35035 10 1PZ -0.41742 -0.41336 0.49302 -0.12151 -0.20145 11 5 H 1S -0.06065 0.04702 0.06019 0.05927 0.39816 12 6 C 1S -0.00546 -0.00905 0.00688 -0.27200 -0.03609 13 1PX 0.07233 -0.08614 -0.09155 0.57605 0.04511 14 1PY 0.11084 -0.16894 -0.21645 0.02090 -0.35069 15 1PZ 0.41743 -0.41339 -0.49298 -0.12143 0.20163 16 7 H 1S -0.06061 -0.04700 0.06022 -0.05905 0.39860 17 8 C 1S 0.02273 0.02403 -0.03306 0.00375 -0.08197 18 1PX 0.07051 0.07667 0.10641 0.13603 0.01776 19 1PY 0.23499 0.23142 0.13223 0.00092 -0.29735 20 1PZ 0.49362 0.48043 0.40992 -0.03066 0.09043 21 9 H 1S -0.01041 -0.00733 0.01036 -0.21664 0.08779 22 10 H 1S -0.00857 0.00155 -0.00262 0.09520 -0.25129 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07964 0.19027 0.09249 0.17690 0.40721 2 1PX 0.08002 0.22622 0.44259 -0.37085 -0.11938 3 1PY -0.18234 0.36083 0.12729 0.07915 0.09221 4 1PZ -0.10790 0.11617 -0.04453 0.10433 0.05674 5 2 H 1S 0.04524 0.02325 0.34970 -0.45965 -0.39286 6 3 H 1S -0.30258 0.13389 -0.13372 0.08434 -0.15085 7 4 C 1S -0.24548 -0.39050 -0.26668 0.04274 -0.23203 8 1PX -0.04787 0.15162 0.17627 0.22249 0.20518 9 1PY -0.29871 0.22513 0.14693 -0.12057 0.03909 10 1PZ -0.07881 0.03269 0.04462 -0.08853 -0.00875 11 5 H 1S 0.43734 0.15025 0.10871 0.14975 0.18367 12 6 C 1S 0.24521 0.39099 -0.26603 -0.04297 -0.23222 13 1PX -0.04794 0.15195 -0.17574 0.22242 -0.20519 14 1PY 0.29880 -0.22553 0.14604 0.11981 0.03910 15 1PZ -0.07888 0.03288 -0.04447 -0.08808 0.00872 16 7 H 1S -0.43714 -0.15035 0.10885 -0.14897 0.18382 17 8 C 1S -0.07928 -0.19038 0.09182 -0.17791 0.40710 18 1PX 0.07945 0.22739 -0.44248 -0.37030 0.11902 19 1PY 0.18211 -0.36101 0.12611 -0.07847 0.09231 20 1PZ -0.10763 0.11599 0.04494 0.10382 -0.05667 21 9 H 1S -0.04493 -0.02422 0.35018 0.45970 -0.39246 22 10 H 1S 0.30185 -0.13353 -0.13429 -0.08278 -0.15088 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20242 0.37792 2 1PX -0.07773 0.06663 3 1PY 0.30166 -0.14887 4 1PZ 0.14609 -0.06870 5 2 H 1S 0.02568 -0.16878 6 3 H 1S 0.42518 -0.40820 7 4 C 1S -0.17896 0.01324 8 1PX 0.11165 0.02103 9 1PY -0.15717 0.28318 10 1PZ -0.10939 0.08055 11 5 H 1S 0.27929 -0.20716 12 6 C 1S -0.17870 -0.01326 13 1PX -0.11251 0.02096 14 1PY -0.15690 -0.28325 15 1PZ 0.10950 0.08061 16 7 H 1S 0.27920 0.20720 17 8 C 1S -0.20143 -0.37826 18 1PX 0.07884 0.06686 19 1PY 0.30202 0.14930 20 1PZ -0.14642 -0.06888 21 9 H 1S 0.02393 0.16870 22 10 H 1S 0.42528 0.40891 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03934 1.09642 3 1PY -0.05133 -0.04586 1.06591 4 1PZ -0.00990 -0.02899 0.02955 1.04961 5 2 H 1S 0.55680 -0.79031 0.04338 0.17590 0.85116 6 3 H 1S 0.55354 0.26997 -0.68618 -0.34105 -0.00047 7 4 C 1S 0.32542 0.32355 0.38958 0.09266 -0.01424 8 1PX -0.30046 -0.11405 -0.39591 0.05575 -0.00119 9 1PY -0.39584 -0.40509 -0.19071 -0.40251 0.00991 10 1PZ -0.09602 0.05724 -0.39989 0.79927 0.00283 11 5 H 1S -0.00798 -0.00465 -0.02166 -0.01317 -0.02233 12 6 C 1S -0.00453 -0.01839 0.00049 0.01515 0.05262 13 1PX 0.01081 0.02877 0.00662 0.00263 -0.07808 14 1PY 0.00784 -0.00178 -0.01074 0.03009 -0.00599 15 1PZ -0.00459 -0.02118 -0.01215 -0.01013 0.01771 16 7 H 1S 0.03269 0.04107 0.00353 0.07040 -0.01135 17 8 C 1S -0.01059 -0.01277 0.01822 -0.03167 0.00386 18 1PX 0.01277 0.00770 0.00469 -0.00003 -0.00205 19 1PY 0.01822 -0.00472 0.04779 -0.09509 -0.00701 20 1PZ 0.03167 -0.00007 0.09509 -0.13914 -0.01001 21 9 H 1S 0.00386 0.00206 -0.00701 0.01001 0.00861 22 10 H 1S 0.00229 0.00957 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00429 1.10584 8 1PX 0.01144 -0.01171 0.97873 9 1PY 0.01451 0.05837 -0.02665 1.03796 10 1PZ 0.00338 0.02514 -0.00895 0.03118 0.99015 11 5 H 1S 0.08891 0.56272 -0.27271 0.68021 0.32796 12 6 C 1S -0.01915 0.26153 0.46088 -0.02299 -0.10671 13 1PX 0.02847 -0.46082 -0.63698 0.02243 0.18321 14 1PY 0.00012 -0.02292 -0.02233 0.09262 0.01955 15 1PZ -0.00393 0.10665 0.18315 -0.01957 0.18098 16 7 H 1S 0.00638 -0.02065 -0.02972 0.01341 -0.01622 17 8 C 1S 0.00229 -0.00452 -0.01081 0.00785 0.00459 18 1PX -0.00957 0.01839 0.02878 0.00177 -0.02119 19 1PY -0.00111 0.00048 -0.00663 -0.01074 0.01216 20 1PZ -0.00727 -0.01515 0.00264 -0.03011 -0.01014 21 9 H 1S -0.00279 0.05261 0.07808 -0.00600 -0.01772 22 10 H 1S 0.01499 -0.01913 -0.02845 0.00013 0.00393 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S -0.02063 1.10587 13 1PX 0.02969 0.01167 0.97876 14 1PY 0.01344 0.05837 0.02665 1.03798 15 1PZ 0.01625 -0.02514 -0.00895 -0.03118 0.99015 16 7 H 1S -0.00238 0.56269 0.27288 0.68017 -0.32797 17 8 C 1S 0.03268 0.32538 0.30043 -0.39585 0.09606 18 1PX -0.04105 -0.32360 -0.11413 0.40510 0.05705 19 1PY 0.00353 0.38952 0.39584 -0.19072 0.39988 20 1PZ -0.07041 -0.09267 0.05572 0.40258 0.79930 21 9 H 1S -0.01134 -0.01424 0.00120 0.00990 -0.00282 22 10 H 1S 0.00638 0.00429 -0.01144 0.01451 -0.00340 16 17 18 19 20 16 7 H 1S 0.85876 17 8 C 1S -0.00797 1.11920 18 1PX 0.00465 0.03936 1.09640 19 1PY -0.02164 -0.05133 0.04584 1.06593 20 1PZ 0.01316 0.00990 -0.02897 -0.02954 1.04961 21 9 H 1S -0.02233 0.55679 0.79033 0.04359 -0.17583 22 10 H 1S 0.08890 0.55359 -0.26987 -0.68624 0.34093 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00049 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04961 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10584 8 1PX 0.00000 0.00000 0.97873 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85876 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09640 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04961 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06591 4 1PZ 1.04961 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10584 8 1PX 0.97873 9 1PY 1.03796 10 1PZ 0.99015 11 5 H 1S 0.85876 12 6 C 1S 1.10587 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99015 16 7 H 1S 0.85876 17 8 C 1S 1.11920 18 1PX 1.09640 19 1PY 1.06593 20 1PZ 1.04961 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331142 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846216 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112691 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858755 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.858761 0.000000 0.000000 0.000000 8 C 0.000000 4.331144 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846224 Mulliken charges: 1 1 C -0.331142 2 H 0.148839 3 H 0.153784 4 C -0.112691 5 H 0.141245 6 C -0.112745 7 H 0.141239 8 C -0.331144 9 H 0.148838 10 H 0.153776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028518 4 C 0.028554 6 C 0.028494 8 C -0.028530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1431 Z= -0.0002 Tot= 0.1431 N-N= 7.060992169993D+01 E-N=-1.143403906243D+02 KE=-1.311225898908D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034300 -1.013609 2 O -0.942026 -0.919952 3 O -0.802793 -0.789212 4 O -0.683119 -0.673577 5 O -0.614218 -0.577705 6 O -0.544795 -0.475356 7 O -0.536743 -0.498327 8 O -0.471863 -0.460877 9 O -0.434992 -0.423363 10 O -0.413281 -0.383713 11 O -0.359014 -0.340440 12 V 0.019452 -0.241441 13 V 0.063574 -0.213488 14 V 0.159998 -0.164490 15 V 0.195739 -0.190153 16 V 0.210819 -0.215713 17 V 0.214460 -0.145207 18 V 0.217532 -0.160816 19 V 0.232872 -0.178383 20 V 0.233345 -0.205484 21 V 0.235899 -0.192349 22 V 0.242618 -0.195036 Total kinetic energy from orbitals=-1.311225898908D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H6|LH3115|19-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-0.504850296,-0.7433562218,1 .6321778841|H,-0.7579556741,-1.4601719705,2.3994633623|H,-1.2702271912 ,-0.6390621606,0.875705085|C,0.634734723,-0.0510314834,1.6254010702|H, 1.3836337488,-0.1760994356,2.4127695394|C,0.9924797788,0.9401391335,0. 5994319645|H,1.4264310557,1.8631090625,0.994891121|C,0.8292006571,0.75 37728733,-0.7107814273|H,1.1079156287,1.4877734912,-1.4525759734|H,0.4 119651792,-0.1477757987,-1.1372219057||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0464523|RMSD=6.017e-009|RMSF=2.506e-005|Dipole=0.0359066,0.02 4305,0.0358949|PG=C01 [X(C4H6)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:02:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.504850296,-0.7433562218,1.6321778841 H,0,-0.7579556741,-1.4601719705,2.3994633623 H,0,-1.2702271912,-0.6390621606,0.875705085 C,0,0.634734723,-0.0510314834,1.6254010702 H,0,1.3836337488,-0.1760994356,2.4127695394 C,0,0.9924797788,0.9401391335,0.5994319645 H,0,1.4264310557,1.8631090625,0.994891121 C,0,0.8292006571,0.7537728733,-0.7107814273 H,0,1.1079156287,1.4877734912,-1.4525759734 H,0,0.4119651792,-0.1477757987,-1.1372219057 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0812 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(4,6) 1.4707 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2766 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2613 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4608 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.474 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1488 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3727 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3897 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1576 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4482 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2454 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4633 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.29 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0959 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.2822 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.4564 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.27 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.1425 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.625 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.0957 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.1368 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -179.2638 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.291 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.0832 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 179.4716 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 -0.504850 -0.743356 1.632178 2 1 0 -0.757956 -1.460172 2.399463 3 1 0 -1.270227 -0.639062 0.875705 4 6 0 0.634735 -0.051031 1.625401 5 1 0 1.383634 -0.176099 2.412770 6 6 0 0.992480 0.940139 0.599432 7 1 0 1.426431 1.863109 0.994891 8 6 0 0.829201 0.753773 -0.710781 9 1 0 1.107916 1.487773 -1.452576 10 1 0 0.411965 -0.147776 -1.137222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080099 0.000000 3 H 1.081171 1.805127 0.000000 4 C 1.333422 2.127072 2.129954 0.000000 5 H 2.120725 2.497083 3.101593 1.093819 0.000000 6 C 2.478451 3.473562 2.773093 1.470719 2.164990 7 H 3.306001 4.217649 3.680629 2.165239 2.484066 8 C 3.083917 4.134518 2.977335 2.478563 3.305848 9 H 4.134569 5.197121 3.949669 3.473581 4.217273 10 H 2.977388 3.949587 2.668897 2.773278 3.680677 6 7 8 9 10 6 C 0.000000 7 H 1.093881 0.000000 8 C 1.333436 2.120526 0.000000 9 H 2.126962 2.496482 1.080138 0.000000 10 H 2.129911 3.101404 1.081077 1.805219 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 -1.538564 -0.477718 -0.102296 2 1 0 -2.595886 -0.457914 0.117457 3 1 0 -1.213560 -1.404186 -0.555021 4 6 0 -0.719431 0.543151 0.152383 5 1 0 -1.085130 1.469886 0.603899 6 6 0 0.719360 0.543059 -0.152401 7 1 0 1.085490 1.469662 -0.603988 8 6 0 1.538556 -0.477763 0.102339 9 1 0 2.595928 -0.457555 -0.117330 10 1 0 1.213625 -1.404258 0.554836 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5190067 5.5935156 4.6170608 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907464579829 -0.902756381734 -0.193312238767 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 -4.905514229643 -0.865332530299 0.221961001222 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 -2.293296059537 -2.653527392796 -1.048837360811 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 -1.359527156114 1.026405702536 0.287961959341 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 -2.050598134569 2.777681760619 1.141203392442 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 1.359394203286 1.026231916630 -0.287995915237 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 2.051279551191 2.777257957629 -1.141371517667 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 C8 Shell 8 SP 6 bf 17 - 20 2.907450338233 -0.902841729062 0.193392294228 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 H9 Shell 9 S 6 bf 21 - 21 4.905593786727 -0.864654121816 -0.221720964769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.293418252381 -2.653662723555 1.048488852195 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 70.6099216999 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_minopt_butyldiene_pm6_test2.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) = 0.464522834862E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -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=3.59D-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=9.75D-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=8.84D-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 -- -1.03430 -0.94203 -0.80279 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54479 -0.53674 -0.47186 -0.43499 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06357 0.16000 0.19574 0.21082 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94203 -0.80279 -0.68312 -0.61422 1 1 C 1S 0.36780 -0.47757 0.37319 0.22770 0.04124 2 1PX 0.11687 -0.02861 -0.10611 -0.12953 -0.34803 3 1PY 0.10336 -0.09705 -0.13103 -0.29613 0.14105 4 1PZ 0.02205 -0.02767 -0.01884 -0.11774 0.09481 5 2 H 1S 0.12215 -0.21092 0.22894 0.17460 0.25320 6 3 H 1S 0.14534 -0.17416 0.22756 0.26513 -0.14765 7 4 C 1S 0.50840 -0.32407 -0.28407 -0.30959 -0.00216 8 1PX 0.05420 0.22629 -0.23253 0.14593 -0.29116 9 1PY -0.08924 0.10311 -0.23126 -0.13389 0.30506 10 1PZ -0.03974 0.01371 -0.01215 -0.12969 0.11807 11 5 H 1S 0.18135 -0.13798 -0.19870 -0.27752 0.26573 12 6 C 1S 0.50841 0.32401 -0.28403 0.30967 -0.00229 13 1PX -0.05418 0.22637 0.23251 0.14595 0.29116 14 1PY -0.08923 -0.10311 -0.23121 0.13394 0.30500 15 1PZ 0.03974 0.01370 0.01212 -0.12971 -0.11800 16 7 H 1S 0.18134 0.13800 -0.19859 0.27760 0.26565 17 8 C 1S 0.36782 0.47759 0.37308 -0.22779 0.04124 18 1PX -0.11687 -0.02859 0.10607 -0.12952 0.34807 19 1PY 0.10336 0.09704 -0.13100 0.29622 0.14109 20 1PZ -0.02206 -0.02768 0.01883 -0.11778 -0.09476 21 9 H 1S 0.12217 0.21094 0.22884 -0.17457 0.25326 22 10 H 1S 0.14536 0.17418 0.22753 -0.26527 -0.14765 6 7 8 9 10 O O O O O Eigenvalues -- -0.54479 -0.53674 -0.47186 -0.43499 -0.41328 1 1 C 1S -0.01894 0.01250 -0.01536 -0.00803 0.04587 2 1PX 0.15741 0.44812 0.19215 -0.31078 0.14313 3 1PY 0.40271 0.07082 -0.38435 0.11582 -0.06729 4 1PZ 0.16556 -0.15162 -0.08620 0.12775 0.42733 5 2 H 1S -0.09589 -0.32532 -0.17136 0.27261 -0.01846 6 3 H 1S -0.27080 0.09291 0.31049 -0.21720 -0.04647 7 4 C 1S 0.00873 0.05362 0.08174 0.05070 -0.02551 8 1PX -0.31065 -0.04361 0.06048 0.40061 0.08539 9 1PY -0.30677 -0.24067 0.20642 -0.14871 -0.32694 10 1PZ -0.00059 -0.24796 0.25020 -0.11116 0.38952 11 5 H 1S -0.11323 -0.17815 0.25725 -0.23405 -0.14541 12 6 C 1S 0.00851 -0.05366 -0.08178 0.05079 0.02545 13 1PX 0.31044 -0.04467 0.06034 -0.40059 0.08573 14 1PY -0.30590 0.24172 -0.20659 -0.14829 0.32713 15 1PZ -0.00021 -0.24794 0.25032 0.11143 0.38937 16 7 H 1S -0.11254 0.17853 -0.25742 -0.23386 0.14566 17 8 C 1S -0.01899 -0.01243 0.01538 -0.00804 -0.04587 18 1PX -0.15591 0.44870 0.19217 0.31084 0.14279 19 1PY 0.40236 -0.07214 0.38448 0.11578 0.06709 20 1PZ -0.16599 -0.15097 -0.08616 -0.12723 0.42746 21 9 H 1S -0.09473 0.32566 0.17147 0.27259 0.01820 22 10 H 1S -0.27105 -0.09196 -0.31057 -0.21698 0.04671 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06357 0.16000 0.19574 1 1 C 1S 0.02272 -0.02402 -0.03306 -0.00370 -0.08189 2 1PX -0.07064 0.07678 -0.10649 0.13605 -0.01773 3 1PY 0.23504 -0.23145 0.13229 -0.00096 -0.29732 4 1PZ -0.49355 0.48038 -0.40990 -0.03076 -0.09044 5 2 H 1S -0.01038 0.00735 0.01033 0.21666 0.08768 6 3 H 1S -0.00860 -0.00158 -0.00259 -0.09538 -0.25130 7 4 C 1S -0.00548 0.00904 0.00685 0.27188 -0.03603 8 1PX -0.07235 -0.08618 0.09152 0.57611 -0.04542 9 1PY 0.11079 0.16893 -0.21641 -0.02111 -0.35035 10 1PZ -0.41742 -0.41336 0.49302 -0.12151 -0.20145 11 5 H 1S -0.06065 0.04702 0.06019 0.05927 0.39816 12 6 C 1S -0.00546 -0.00905 0.00688 -0.27200 -0.03609 13 1PX 0.07233 -0.08614 -0.09155 0.57605 0.04511 14 1PY 0.11084 -0.16894 -0.21645 0.02090 -0.35069 15 1PZ 0.41743 -0.41339 -0.49298 -0.12143 0.20163 16 7 H 1S -0.06061 -0.04700 0.06022 -0.05905 0.39860 17 8 C 1S 0.02273 0.02403 -0.03306 0.00375 -0.08197 18 1PX 0.07051 0.07667 0.10641 0.13603 0.01776 19 1PY 0.23499 0.23142 0.13223 0.00092 -0.29735 20 1PZ 0.49362 0.48043 0.40992 -0.03066 0.09043 21 9 H 1S -0.01041 -0.00733 0.01036 -0.21664 0.08779 22 10 H 1S -0.00857 0.00155 -0.00262 0.09520 -0.25129 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07964 0.19027 0.09249 0.17691 0.40721 2 1PX 0.08002 0.22622 0.44259 -0.37085 -0.11938 3 1PY -0.18234 0.36083 0.12729 0.07915 0.09221 4 1PZ -0.10790 0.11617 -0.04453 0.10433 0.05674 5 2 H 1S 0.04524 0.02325 0.34970 -0.45965 -0.39286 6 3 H 1S -0.30259 0.13389 -0.13372 0.08434 -0.15085 7 4 C 1S -0.24548 -0.39050 -0.26668 0.04274 -0.23203 8 1PX -0.04787 0.15162 0.17627 0.22249 0.20518 9 1PY -0.29871 0.22513 0.14693 -0.12057 0.03909 10 1PZ -0.07881 0.03269 0.04462 -0.08853 -0.00875 11 5 H 1S 0.43734 0.15025 0.10871 0.14975 0.18367 12 6 C 1S 0.24521 0.39099 -0.26603 -0.04297 -0.23222 13 1PX -0.04794 0.15195 -0.17574 0.22242 -0.20519 14 1PY 0.29880 -0.22553 0.14604 0.11981 0.03910 15 1PZ -0.07888 0.03288 -0.04447 -0.08808 0.00872 16 7 H 1S -0.43714 -0.15035 0.10885 -0.14897 0.18382 17 8 C 1S -0.07928 -0.19038 0.09182 -0.17791 0.40710 18 1PX 0.07945 0.22739 -0.44248 -0.37030 0.11902 19 1PY 0.18211 -0.36101 0.12611 -0.07847 0.09231 20 1PZ -0.10763 0.11599 0.04494 0.10382 -0.05667 21 9 H 1S -0.04493 -0.02422 0.35018 0.45970 -0.39246 22 10 H 1S 0.30185 -0.13353 -0.13429 -0.08278 -0.15088 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20242 0.37792 2 1PX -0.07773 0.06663 3 1PY 0.30166 -0.14887 4 1PZ 0.14609 -0.06870 5 2 H 1S 0.02568 -0.16878 6 3 H 1S 0.42518 -0.40820 7 4 C 1S -0.17896 0.01324 8 1PX 0.11165 0.02103 9 1PY -0.15717 0.28318 10 1PZ -0.10939 0.08055 11 5 H 1S 0.27929 -0.20716 12 6 C 1S -0.17870 -0.01326 13 1PX -0.11251 0.02096 14 1PY -0.15690 -0.28325 15 1PZ 0.10950 0.08061 16 7 H 1S 0.27920 0.20720 17 8 C 1S -0.20143 -0.37826 18 1PX 0.07884 0.06686 19 1PY 0.30202 0.14930 20 1PZ -0.14642 -0.06888 21 9 H 1S 0.02393 0.16870 22 10 H 1S 0.42528 0.40891 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03934 1.09642 3 1PY -0.05133 -0.04586 1.06591 4 1PZ -0.00990 -0.02899 0.02955 1.04961 5 2 H 1S 0.55680 -0.79031 0.04338 0.17590 0.85116 6 3 H 1S 0.55354 0.26997 -0.68618 -0.34105 -0.00047 7 4 C 1S 0.32542 0.32355 0.38958 0.09266 -0.01424 8 1PX -0.30046 -0.11405 -0.39591 0.05575 -0.00119 9 1PY -0.39584 -0.40509 -0.19071 -0.40251 0.00991 10 1PZ -0.09602 0.05724 -0.39989 0.79927 0.00283 11 5 H 1S -0.00798 -0.00465 -0.02166 -0.01317 -0.02233 12 6 C 1S -0.00453 -0.01839 0.00049 0.01515 0.05262 13 1PX 0.01081 0.02877 0.00662 0.00263 -0.07808 14 1PY 0.00784 -0.00178 -0.01074 0.03009 -0.00599 15 1PZ -0.00459 -0.02118 -0.01215 -0.01013 0.01771 16 7 H 1S 0.03269 0.04107 0.00353 0.07040 -0.01135 17 8 C 1S -0.01059 -0.01277 0.01822 -0.03167 0.00386 18 1PX 0.01277 0.00770 0.00469 -0.00003 -0.00205 19 1PY 0.01822 -0.00472 0.04779 -0.09509 -0.00701 20 1PZ 0.03167 -0.00007 0.09509 -0.13914 -0.01001 21 9 H 1S 0.00386 0.00206 -0.00701 0.01001 0.00861 22 10 H 1S 0.00229 0.00957 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00429 1.10584 8 1PX 0.01144 -0.01171 0.97873 9 1PY 0.01451 0.05837 -0.02665 1.03796 10 1PZ 0.00338 0.02514 -0.00895 0.03118 0.99015 11 5 H 1S 0.08891 0.56272 -0.27271 0.68021 0.32796 12 6 C 1S -0.01915 0.26153 0.46088 -0.02299 -0.10671 13 1PX 0.02847 -0.46082 -0.63698 0.02243 0.18321 14 1PY 0.00012 -0.02292 -0.02233 0.09262 0.01955 15 1PZ -0.00393 0.10665 0.18315 -0.01957 0.18098 16 7 H 1S 0.00638 -0.02065 -0.02972 0.01341 -0.01622 17 8 C 1S 0.00229 -0.00452 -0.01081 0.00785 0.00459 18 1PX -0.00957 0.01839 0.02878 0.00177 -0.02119 19 1PY -0.00111 0.00048 -0.00663 -0.01074 0.01216 20 1PZ -0.00727 -0.01515 0.00264 -0.03011 -0.01014 21 9 H 1S -0.00279 0.05261 0.07808 -0.00600 -0.01772 22 10 H 1S 0.01499 -0.01913 -0.02845 0.00013 0.00393 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S -0.02063 1.10587 13 1PX 0.02969 0.01167 0.97876 14 1PY 0.01344 0.05837 0.02665 1.03798 15 1PZ 0.01625 -0.02514 -0.00895 -0.03118 0.99015 16 7 H 1S -0.00238 0.56269 0.27288 0.68017 -0.32797 17 8 C 1S 0.03268 0.32538 0.30043 -0.39585 0.09606 18 1PX -0.04105 -0.32360 -0.11413 0.40510 0.05705 19 1PY 0.00353 0.38952 0.39584 -0.19072 0.39988 20 1PZ -0.07041 -0.09267 0.05572 0.40258 0.79930 21 9 H 1S -0.01134 -0.01424 0.00120 0.00990 -0.00282 22 10 H 1S 0.00638 0.00429 -0.01144 0.01451 -0.00340 16 17 18 19 20 16 7 H 1S 0.85876 17 8 C 1S -0.00797 1.11920 18 1PX 0.00465 0.03936 1.09640 19 1PY -0.02164 -0.05133 0.04584 1.06593 20 1PZ 0.01316 0.00990 -0.02897 -0.02954 1.04961 21 9 H 1S -0.02233 0.55679 0.79033 0.04359 -0.17583 22 10 H 1S 0.08890 0.55359 -0.26987 -0.68624 0.34093 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00049 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09642 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04961 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10584 8 1PX 0.00000 0.00000 0.97873 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85876 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09640 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04961 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85116 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09642 3 1PY 1.06591 4 1PZ 1.04961 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10584 8 1PX 0.97873 9 1PY 1.03796 10 1PZ 0.99015 11 5 H 1S 0.85876 12 6 C 1S 1.10587 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99015 16 7 H 1S 0.85876 17 8 C 1S 1.11920 18 1PX 1.09640 19 1PY 1.06593 20 1PZ 1.04961 21 9 H 1S 0.85116 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331142 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846216 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112691 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858755 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.858761 0.000000 0.000000 0.000000 8 C 0.000000 4.331144 0.000000 0.000000 9 H 0.000000 0.000000 0.851162 0.000000 10 H 0.000000 0.000000 0.000000 0.846224 Mulliken charges: 1 1 C -0.331142 2 H 0.148839 3 H 0.153784 4 C -0.112691 5 H 0.141245 6 C -0.112745 7 H 0.141239 8 C -0.331144 9 H 0.148838 10 H 0.153776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028518 4 C 0.028554 6 C 0.028494 8 C -0.028530 APT charges: 1 1 C -0.427473 2 H 0.195535 3 H 0.168167 4 C -0.085343 5 H 0.149138 6 C -0.085388 7 H 0.149119 8 C -0.427456 9 H 0.195516 10 H 0.168168 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063770 4 C 0.063795 6 C 0.063731 8 C -0.063772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1431 Z= -0.0002 Tot= 0.1431 N-N= 7.060992169993D+01 E-N=-1.143403906254D+02 KE=-1.311225898905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034300 -1.013609 2 O -0.942026 -0.919952 3 O -0.802793 -0.789212 4 O -0.683119 -0.673577 5 O -0.614218 -0.577705 6 O -0.544795 -0.475356 7 O -0.536743 -0.498327 8 O -0.471863 -0.460877 9 O -0.434992 -0.423363 10 O -0.413281 -0.383713 11 O -0.359014 -0.340440 12 V 0.019452 -0.241441 13 V 0.063574 -0.213488 14 V 0.159998 -0.164490 15 V 0.195739 -0.190153 16 V 0.210819 -0.215713 17 V 0.214460 -0.145207 18 V 0.217532 -0.160816 19 V 0.232872 -0.178383 20 V 0.233345 -0.205484 21 V 0.235899 -0.192349 22 V 0.242618 -0.195036 Total kinetic energy from orbitals=-1.311225898905D+01 Exact polarizability: 50.211 0.002 36.598 3.205 0.000 11.235 Approx polarizability: 30.371 0.001 29.161 1.596 0.000 7.194 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 --- -1.8114 -0.9326 -0.1660 0.4503 0.5053 4.2702 Low frequencies --- 78.1366 281.9846 431.3260 Diagonal vibrational polarizability: 1.8279359 2.9947105 5.6178814 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 -- 78.1355 281.9846 431.3260 Red. masses -- 1.6812 2.2339 1.3837 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2000 0.7317 7.4159 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 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 3 1 0.17 -0.18 0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 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 0.25 0.12 -0.16 0.20 6 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 0.15 0.17 0.44 0.03 -0.04 -0.25 0.12 0.16 0.20 8 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 10 1 -0.17 -0.18 -0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.7592 675.1794 915.4446 Red. masses -- 1.7102 1.3262 1.5076 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8409 0.5708 5.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 -0.03 2 1 0.11 -0.38 0.29 0.08 -0.17 0.52 0.14 0.52 0.16 3 1 0.26 0.24 -0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 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 -0.09 -0.14 -0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 0.02 -0.02 -0.01 -0.12 -0.01 0.03 9 1 0.11 0.38 0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 10 1 0.26 -0.24 -0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.4711 973.0741 1038.7082 Red. masses -- 1.1660 1.3851 1.5461 Frc consts -- 0.6012 0.7727 0.9828 IR Inten -- 28.9770 4.8092 38.7971 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 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 3 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 0.20 -0.09 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 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 10 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1456 1046.8392 1136.9283 Red. masses -- 1.3422 1.3381 1.6114 Frc consts -- 0.8638 0.8640 1.2272 IR Inten -- 18.1982 134.6666 0.0669 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 0.17 -0.42 0.08 -0.22 0.43 0.04 -0.04 0.01 3 1 -0.08 0.19 -0.45 0.13 -0.18 0.47 0.27 0.12 0.00 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 0.01 0.01 0.03 0.01 0.02 0.02 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.05 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.19 0.44 0.07 0.21 0.41 -0.04 -0.04 -0.01 10 1 0.09 0.20 0.47 0.13 0.17 0.45 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.4532 1286.0401 1328.6447 Red. masses -- 1.1426 1.3853 1.0874 Frc consts -- 1.0678 1.3499 1.1310 IR Inten -- 0.3131 0.2070 10.9260 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 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 3 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 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 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 0.00 0.05 -0.02 0.01 -0.08 0.04 0.03 -0.46 0.18 10 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.14 -0.04 16 17 18 A A A Frequencies -- 1350.5508 1778.4129 1789.5549 Red. masses -- 1.2733 8.4053 9.0961 Frc consts -- 1.3683 15.6627 17.1630 IR Inten -- 24.4631 2.3409 0.9383 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 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 3 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 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 0.08 0.00 -0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 9 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 10 1 -0.42 0.12 0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.5185 2723.5689 2746.4076 Red. masses -- 1.0802 1.0832 1.0830 Frc consts -- 4.7137 4.7339 4.8130 IR Inten -- 33.9484 0.0335 74.1394 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 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 3 1 -0.11 0.39 0.18 0.11 -0.38 -0.18 0.05 -0.21 -0.10 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 -0.11 0.29 0.14 0.19 -0.50 -0.24 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 7 1 0.13 0.33 -0.16 0.12 0.30 -0.15 0.19 0.50 -0.24 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.38 0.02 0.07 -0.42 0.02 0.08 0.30 -0.01 -0.06 10 1 -0.10 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.22 -0.10 22 23 24 A A A Frequencies -- 2752.4429 2784.5726 2790.6070 Red. masses -- 1.0855 1.0550 1.0544 Frc consts -- 4.8451 4.8196 4.8380 IR Inten -- 128.3248 140.9252 74.7404 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 0.03 0.01 2 1 -0.25 -0.01 0.05 0.49 -0.01 -0.10 -0.49 0.01 0.10 3 1 -0.05 0.20 0.10 -0.15 0.43 0.21 0.15 -0.42 -0.21 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 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.52 -0.25 -0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 9 1 0.24 -0.01 -0.05 0.49 0.01 -0.10 0.49 0.01 -0.10 10 1 0.05 0.20 -0.09 -0.15 -0.42 0.21 -0.15 -0.43 0.21 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 83.86731 322.64882 390.88531 X 0.99998 0.00002 -0.00662 Y -0.00002 1.00000 0.00001 Z 0.00662 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03275 0.26845 0.22158 Rotational constants (GHZ): 21.51901 5.59352 4.61706 Zero-point vibrational energy 206187.0 (Joules/Mol) 49.27987 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.42 405.71 620.58 865.80 971.43 (Kelvin) 1317.12 1345.93 1400.03 1494.47 1503.73 1506.17 1635.78 1812.07 1850.32 1911.62 1943.14 2558.74 2574.77 3915.65 3918.60 3951.46 3960.15 4006.37 4015.06 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051317 Sum of electronic and zero-point Energies= 0.124985 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.615 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 7.857 Vibration 1 0.599 1.964 3.937 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 0.248888D-23 -23.603996 -54.350209 Total V=0 0.329880D+13 12.518356 28.824579 Vib (Bot) 0.432872D-35 -35.363640 -81.427791 Vib (Bot) 1 0.263648D+01 0.421024 0.969443 Vib (Bot) 2 0.681101D+00 -0.166789 -0.384045 Vib (Bot) 3 0.403543D+00 -0.394111 -0.907473 Vib (Bot) 4 0.247690D+00 -0.606092 -1.395579 Vib (V=0) 0.573735D+01 0.758711 1.746997 Vib (V=0) 1 0.318347D+01 0.502901 1.157971 Vib (V=0) 2 0.134493D+01 0.128698 0.296338 Vib (V=0) 3 0.114253D+01 0.057868 0.133246 Vib (V=0) 4 0.105799D+01 0.024481 0.056369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368157D+05 4.566032 10.513678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017543 0.000004914 -0.000018495 2 1 -0.000000187 -0.000003229 0.000007566 3 1 0.000011040 -0.000001235 0.000009694 4 6 0.000020126 -0.000021163 0.000029550 5 1 -0.000016412 0.000007880 -0.000013640 6 6 0.000026118 0.000091055 -0.000028979 7 1 -0.000013356 -0.000058110 0.000021253 8 6 0.000003399 0.000015085 0.000020023 9 1 -0.000010734 -0.000014008 -0.000008886 10 1 -0.000002451 -0.000021190 -0.000018086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091055 RMS 0.000025057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052996 RMS 0.000016848 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 0.01926 0.02099 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10953 0.11245 0.13352 0.14005 Eigenvalues --- 0.26894 0.26927 0.27505 0.27643 0.28096 Eigenvalues --- 0.28164 0.42696 0.77719 0.78881 Angle between quadratic step and forces= 68.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055605 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04109 0.00001 0.00000 0.00004 0.00004 2.04113 R2 2.04312 -0.00001 0.00000 -0.00006 -0.00006 2.04305 R3 2.51980 0.00001 0.00000 0.00001 0.00001 2.51982 R4 2.06702 -0.00002 0.00000 -0.00010 -0.00010 2.06692 R5 2.77926 0.00002 0.00000 0.00012 0.00012 2.77938 R6 2.06714 -0.00005 0.00000 -0.00021 -0.00021 2.06692 R7 2.51983 0.00001 0.00000 -0.00001 -0.00001 2.51982 R8 2.04116 -0.00001 0.00000 -0.00004 -0.00004 2.04113 R9 2.04294 0.00003 0.00000 0.00011 0.00011 2.04305 A1 1.97705 0.00000 0.00000 0.00003 0.00003 1.97708 A2 2.15132 0.00000 0.00000 -0.00006 -0.00006 2.15126 A3 2.15480 0.00000 0.00000 0.00003 0.00003 2.15483 A4 2.12012 0.00000 0.00000 0.00001 0.00001 2.12013 A5 2.16681 0.00000 0.00000 -0.00001 -0.00001 2.16680 A6 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A7 1.99648 -0.00003 0.00000 -0.00030 -0.00030 1.99617 A8 2.16696 -0.00002 0.00000 -0.00016 -0.00016 2.16680 A9 2.11967 0.00005 0.00000 0.00046 0.00046 2.12013 A10 2.15104 0.00002 0.00000 0.00022 0.00022 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97728 -0.00002 0.00000 -0.00021 -0.00021 1.97708 D1 -0.00167 0.00000 0.00000 -0.00006 -0.00006 -0.00174 D2 -3.12907 0.00000 0.00000 0.00013 0.00013 -3.12893 D3 3.13210 0.00000 0.00000 -0.00007 -0.00007 3.13203 D4 0.00471 0.00000 0.00000 0.00013 0.00013 0.00484 D5 2.37614 0.00000 0.00000 0.00096 0.00096 2.37710 D6 -0.77885 0.00000 0.00000 0.00088 0.00088 -0.77798 D7 -0.75216 0.00000 0.00000 0.00115 0.00115 -0.75101 D8 2.37604 0.00000 0.00000 0.00106 0.00106 2.37710 D9 -3.12874 0.00000 0.00000 -0.00019 -0.00019 -3.12893 D10 0.00508 0.00000 0.00000 -0.00024 -0.00024 0.00484 D11 -0.00145 0.00000 0.00000 -0.00029 -0.00029 -0.00174 D12 3.13237 -0.00001 0.00000 -0.00034 -0.00034 3.13203 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-3.931822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0812 -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(4,6) 1.4707 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2613 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4608 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.474 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1488 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3727 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3897 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1576 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4482 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.2454 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4633 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.29 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0959 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2822 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4564 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.27 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1425 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.625 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.0957 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1368 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -179.2638 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.291 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0832 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H6|LH3115|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.504850296,-0.7433562218,1.6321778841|H,-0.757 9556741,-1.4601719705,2.3994633623|H,-1.2702271912,-0.6390621606,0.875 705085|C,0.634734723,-0.0510314834,1.6254010702|H,1.3836337488,-0.1760 994356,2.4127695394|C,0.9924797788,0.9401391335,0.5994319645|H,1.42643 10557,1.8631090625,0.994891121|C,0.8292006571,0.7537728733,-0.71078142 73|H,1.1079156287,1.4877734912,-1.4525759734|H,0.4119651792,-0.1477757 987,-1.1372219057||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMS D=7.028e-010|RMSF=2.506e-005|ZeroPoint=0.0785325|Thermal=0.0834488|Dip ole=0.0359066,0.0243049,0.0358949|DipoleDeriv=-0.4237266,-0.03423,0.08 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SPEECHES. 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 Mon Feb 19 19:02:07 2018.