Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9704. 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 16-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquino ne PM6 for MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.06237 0.19751 0. C 1.45753 0.19751 0. C 2.15507 1.40526 0. C 1.45741 2.61377 -0.0012 C 0.06259 2.61369 -0.00168 C -0.63501 1.40548 -0.00068 H 2.00704 -0.75501 0.00132 H 3.25475 1.40534 0.00063 H -0.48753 3.56597 -0.00263 H -1.73462 1.40566 -0.00086 O 2.17288 3.85191 -0.00128 O -0.65257 -1.04095 0.00059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,12) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.43 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(12,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(12,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(12,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D19 D(11,4,5,6) -179.9563 estimate D2E/DX2 ! ! D20 D(11,4,5,9) 0.0311 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D23 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D24 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062370 0.197505 0.000000 2 6 0 1.457530 0.197505 0.000000 3 6 0 2.155068 1.405256 0.000000 4 6 0 1.457414 2.613765 -0.001199 5 6 0 0.062589 2.613687 -0.001678 6 6 0 -0.635012 1.405481 -0.000682 7 1 0 2.007038 -0.755008 0.001315 8 1 0 3.254748 1.405336 0.000634 9 1 0 -0.487533 3.565968 -0.002631 10 1 0 -1.734616 1.405664 -0.000862 11 8 0 2.172882 3.851911 -0.001276 12 8 0 -0.652570 -1.040946 0.000585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 O 4.220065 3.723763 2.446720 1.430000 2.446740 12 O 1.430000 2.446688 3.723806 4.220065 3.723949 6 7 8 9 10 6 C 0.000000 7 H 3.412938 0.000000 8 H 3.889760 2.494768 0.000000 9 H 2.165516 4.989362 4.321228 0.000000 10 H 1.099604 4.320704 4.989364 2.494420 0.000000 11 O 3.724149 4.609904 2.675101 2.675738 4.610061 12 O 2.446490 2.674935 4.609927 4.609870 2.675206 11 12 11 O 0.000000 12 O 5.650065 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.395000 0.000064 0.000018 2 6 0 -0.697311 -1.208118 -0.000387 3 6 0 0.697401 -1.208202 0.000103 4 6 0 1.395065 0.000301 -0.000201 5 6 0 0.697476 1.208154 -0.000276 6 6 0 -0.697662 1.208065 0.000230 7 1 0 -1.247372 -2.160312 0.000223 8 1 0 1.247396 -2.160464 0.000418 9 1 0 1.247029 2.160764 -0.000524 10 1 0 -1.247391 2.160392 0.000369 11 8 0 2.825065 -0.000111 0.000224 12 8 0 -2.825000 -0.000135 0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6862655 1.5239108 1.2018238 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.636167668420 0.000120003104 0.000033612930 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.317726909920 -2.283011417943 -0.000730764231 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.317896756618 -2.283171566588 0.000194516659 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.636290660771 0.000569608286 -0.000380768352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.318039154257 2.283079589128 -0.000521837799 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.318389300620 2.282911843792 0.000434590108 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.357191756477 -4.082398077743 0.000422022408 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.357236328385 -4.082685159577 0.000790199148 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.356543864204 4.083251428785 -0.000990458474 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 28 - 28 -2.357226962359 4.082549141857 0.000697086177 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 O11 Shell 11 SP 6 bf 29 - 32 5.338598804604 -0.000208854091 0.000422613257 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -5.338476008337 -0.000254357408 0.000190518600 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 191.5454638699 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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) = 0.768564579188E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17233 -1.07045 -1.02925 -1.01880 -0.93807 Alpha occ. eigenvalues -- -0.84707 -0.81121 -0.67202 -0.63901 -0.62522 Alpha occ. eigenvalues -- -0.58643 -0.57136 -0.56673 -0.51428 -0.51002 Alpha occ. eigenvalues -- -0.49186 -0.43571 -0.40010 -0.39224 -0.39194 Alpha virt. eigenvalues -- -0.13511 -0.04158 -0.01794 0.03782 0.07217 Alpha virt. eigenvalues -- 0.08154 0.09964 0.10004 0.10808 0.11705 Alpha virt. eigenvalues -- 0.12077 0.14810 0.16211 0.17181 0.17374 Alpha virt. eigenvalues -- 0.17580 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17233 -1.07045 -1.02925 -1.01880 -0.93807 1 1 C 1S 0.37701 -0.40478 0.17098 0.00003 -0.27067 2 1PX 0.14534 0.11284 -0.25347 0.00004 -0.22716 3 1PY 0.00009 -0.00009 -0.00002 -0.23829 -0.00037 4 1PZ -0.00001 0.00000 0.00002 -0.00003 0.00002 5 2 C 1S 0.36392 -0.15863 -0.07548 0.42093 -0.19976 6 1PX 0.07160 0.12484 -0.09988 0.10774 0.12332 7 1PY 0.13417 -0.07963 0.01785 -0.04116 -0.08966 8 1PZ 0.00009 -0.00004 -0.00001 0.00010 -0.00005 9 3 C 1S 0.36375 0.15886 -0.07549 0.42078 0.19998 10 1PX -0.07171 0.12472 0.09985 -0.10784 0.12321 11 1PY 0.13409 0.07967 0.01784 -0.04118 0.08960 12 1PZ -0.00005 -0.00001 0.00002 -0.00004 -0.00003 13 4 C 1S 0.37674 0.40495 0.17095 -0.00013 0.27077 14 1PX -0.14533 0.11276 0.25351 0.00007 -0.22714 15 1PY 0.00010 0.00006 -0.00007 -0.23818 0.00036 16 1PZ 0.00003 0.00006 0.00006 0.00002 -0.00003 17 5 C 1S 0.36395 0.15902 -0.07551 -0.42059 0.20044 18 1PX -0.07162 0.12486 0.09986 0.10758 0.12362 19 1PY -0.13417 -0.07975 -0.01784 -0.04112 -0.08976 20 1PZ 0.00004 0.00001 -0.00001 -0.00005 -0.00002 21 6 C 1S 0.36405 -0.15886 -0.07544 -0.42060 -0.20048 22 1PX 0.07157 0.12490 -0.09991 -0.10757 0.12354 23 1PY -0.13421 0.07970 -0.01788 -0.04118 0.08970 24 1PZ -0.00006 0.00001 0.00002 0.00006 0.00000 25 7 H 1S 0.09427 -0.06654 -0.01276 0.17459 -0.07764 26 8 H 1S 0.09421 0.06659 -0.01277 0.17451 0.07774 27 9 H 1S 0.09427 0.06662 -0.01280 -0.17447 0.07793 28 10 H 1S 0.09433 -0.06661 -0.01276 -0.17452 -0.07798 29 11 O 1S 0.04361 0.42386 0.58585 0.00011 -0.48583 30 1PX -0.07765 -0.20131 -0.17622 -0.00001 -0.01448 31 1PY 0.00003 0.00007 0.00005 -0.04160 0.00006 32 1PZ -0.00001 -0.00005 -0.00005 0.00000 0.00000 33 12 O 1S 0.04372 -0.42383 0.58574 0.00001 0.48599 34 1PX 0.07775 -0.20128 0.17622 0.00001 -0.01443 35 1PY 0.00002 -0.00005 0.00003 -0.04162 -0.00008 36 1PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.84707 -0.81121 -0.67202 -0.63901 -0.62522 1 1 C 1S -0.00048 0.29023 -0.11888 -0.00009 -0.21253 2 1PX -0.00019 0.05478 0.22020 0.00006 0.07842 3 1PY 0.36012 0.00018 -0.00019 0.39390 -0.00002 4 1PZ 0.00009 -0.00002 -0.00006 0.00018 0.00007 5 2 C 1S -0.31222 -0.18440 -0.03911 0.01045 0.19691 6 1PX 0.21254 -0.18120 0.22969 0.33671 -0.11588 7 1PY 0.00252 0.27665 0.21661 -0.20480 -0.24298 8 1PZ -0.00005 -0.00007 -0.00007 0.00006 0.00005 9 3 C 1S 0.31261 -0.18405 -0.03909 0.01041 -0.19691 10 1PX 0.21220 0.18146 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29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.79698 27 9 H 1S 0.00000 0.79693 28 10 H 1S 0.00000 0.00000 0.79697 29 11 O 1S 0.00000 0.00000 0.00000 1.94381 30 1PX 0.00000 0.00000 0.00000 0.00000 1.16052 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.95378 32 1PZ 0.00000 1.38347 33 12 O 1S 0.00000 0.00000 1.94381 34 1PX 0.00000 0.00000 0.00000 1.16053 35 1PY 0.00000 0.00000 0.00000 0.00000 1.95379 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 1PZ 1.38348 Gross orbital populations: 1 1 1 C 1S 1.10609 2 1PX 0.85952 3 1PY 0.91412 4 1PZ 0.69838 5 2 C 1S 1.13102 6 1PX 1.00600 7 1PY 1.09711 8 1PZ 0.95928 9 3 C 1S 1.13111 10 1PX 1.00594 11 1PY 1.09701 12 1PZ 0.95897 13 4 C 1S 1.10616 14 1PX 0.85950 15 1PY 0.91410 16 1PZ 0.69834 17 5 C 1S 1.13107 18 1PX 1.00592 19 1PY 1.09714 20 1PZ 0.95912 21 6 C 1S 1.13107 22 1PX 1.00591 23 1PY 1.09713 24 1PZ 0.95897 25 7 H 1S 0.79695 26 8 H 1S 0.79698 27 9 H 1S 0.79693 28 10 H 1S 0.79697 29 11 O 1S 1.94381 30 1PX 1.16052 31 1PY 1.95378 32 1PZ 1.38347 33 12 O 1S 1.94381 34 1PX 1.16053 35 1PY 1.95379 36 1PZ 1.38348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.578100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193413 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.193028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.578109 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.193261 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.193073 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.796952 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.796978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.796932 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.796972 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.441577 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.441607 Mulliken charges: 1 1 C 0.421900 2 C -0.193413 3 C -0.193028 4 C 0.421891 5 C -0.193261 6 C -0.193073 7 H 0.203048 8 H 0.203022 9 H 0.203068 10 H 0.203028 11 O -0.441577 12 O -0.441607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.421900 2 C 0.009635 3 C 0.009994 4 C 0.421891 5 C 0.009808 6 C 0.009955 11 O -0.441577 12 O -0.441607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0028 Z= -0.0003 Tot= 0.0029 N-N= 1.915454638699D+02 E-N=-3.331254297612D+02 KE=-2.244357704190D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172331 -1.076685 2 O -1.070452 -0.893756 3 O -1.029252 -0.797647 4 O -1.018803 -0.951123 5 O -0.938066 -0.775337 6 O -0.847068 -0.764848 7 O -0.811211 -0.701636 8 O -0.672016 -0.557978 9 O -0.639006 -0.487513 10 O -0.625216 -0.570367 11 O -0.586432 -0.509668 12 O -0.571362 -0.415477 13 O -0.566729 -0.462612 14 O -0.514283 -0.372072 15 O -0.510020 -0.431578 16 O -0.491864 -0.351048 17 O -0.435711 -0.379021 18 O -0.400102 -0.279174 19 O -0.392242 -0.218007 20 O -0.391938 -0.226242 21 V -0.135107 -0.268739 22 V -0.041579 -0.264494 23 V -0.017941 -0.214759 24 V 0.037818 -0.203435 25 V 0.072174 -0.125761 26 V 0.081535 -0.160086 27 V 0.099636 -0.190809 28 V 0.100039 -0.170850 29 V 0.108082 -0.122437 30 V 0.117053 -0.131639 31 V 0.120775 -0.174479 32 V 0.148104 -0.137874 33 V 0.162109 -0.244007 34 V 0.171811 -0.242081 35 V 0.173736 -0.218214 36 V 0.175802 -0.217384 Total kinetic energy from orbitals=-2.244357704190D+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 -0.117085878 -0.203324854 0.000070326 2 6 0.086397961 0.029961321 0.000120617 3 6 0.017096710 -0.089609835 -0.000006594 4 6 0.117731292 0.202840922 0.000000731 5 6 -0.086842141 -0.030202543 0.000011656 6 6 -0.017189168 0.090343461 -0.000096981 7 1 -0.001767779 -0.000055426 -0.000038374 8 1 -0.000869860 0.001577319 -0.000000272 9 1 0.001815183 0.000016980 0.000002404 10 1 0.000816370 -0.001569317 0.000008898 11 8 -0.090944642 -0.157337380 -0.000001769 12 8 0.090841952 0.157359352 -0.000070643 ------------------------------------------------------------------- Cartesian Forces: Max 0.203324854 RMS 0.076322398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181730510 RMS 0.039943309 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22982 Eigenvalues --- 0.24000 0.25000 0.25000 0.33709 0.33718 Eigenvalues --- 0.33720 0.33726 0.40989 0.40989 0.42121 Eigenvalues --- 0.42482 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.50787592D-01 EMin= 2.15189821D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.04344914 RMS(Int)= 0.00008461 Iteration 2 RMS(Cart)= 0.00010503 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.06369 0.00000 0.06040 0.06040 2.69687 R2 2.63584 0.06399 0.00000 0.06063 0.06063 2.69648 R3 2.70231 -0.18170 0.00000 -0.18903 -0.18903 2.51328 R4 2.63562 -0.04183 0.00000 -0.03962 -0.03962 2.59600 R5 2.07805 -0.00084 0.00000 -0.00100 -0.00100 2.07705 R6 2.63697 0.06346 0.00000 0.06022 0.06022 2.69719 R7 2.07809 -0.00087 0.00000 -0.00104 -0.00104 2.07705 R8 2.63584 0.06395 0.00000 0.06059 0.06059 2.69642 R9 2.70231 -0.18173 0.00000 -0.18906 -0.18906 2.51325 R10 2.63643 -0.04215 0.00000 -0.03996 -0.03996 2.59647 R11 2.07825 -0.00089 0.00000 -0.00107 -0.00107 2.07718 R12 2.07795 -0.00082 0.00000 -0.00098 -0.00098 2.07697 A1 2.09437 0.00808 0.00000 0.01208 0.01208 2.10645 A2 2.09435 -0.00404 0.00000 -0.00604 -0.00604 2.08830 A3 2.09447 -0.00404 0.00000 -0.00604 -0.00604 2.08843 A4 2.09455 -0.00407 0.00000 -0.00609 -0.00609 2.08846 A5 2.09406 0.00042 0.00000 0.00000 0.00000 2.09406 A6 2.09458 0.00366 0.00000 0.00608 0.00608 2.10066 A7 2.09429 -0.00402 0.00000 -0.00602 -0.00602 2.08827 A8 2.09462 0.00365 0.00000 0.00609 0.00609 2.10070 A9 2.09427 0.00037 0.00000 -0.00007 -0.00007 2.09421 A10 2.09429 0.00813 0.00000 0.01212 0.01212 2.10641 A11 2.09407 -0.00404 0.00000 -0.00601 -0.00601 2.08805 A12 2.09483 -0.00410 0.00000 -0.00611 -0.00611 2.08872 A13 2.09448 -0.00405 0.00000 -0.00605 -0.00605 2.08843 A14 2.09459 0.00039 0.00000 -0.00006 -0.00006 2.09453 A15 2.09411 0.00367 0.00000 0.00610 0.00610 2.10022 A16 2.09440 -0.00407 0.00000 -0.00605 -0.00605 2.08835 A17 2.09453 0.00040 0.00000 -0.00003 -0.00003 2.09450 A18 2.09426 0.00367 0.00000 0.00608 0.00608 2.10034 D1 0.00056 -0.00001 0.00000 -0.00005 -0.00005 0.00051 D2 3.14078 0.00003 0.00000 0.00007 0.00007 3.14085 D3 -3.14112 -0.00001 0.00000 -0.00004 -0.00004 -3.14116 D4 -0.00091 0.00003 0.00000 0.00008 0.00008 -0.00083 D5 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D6 3.14140 0.00001 0.00000 0.00003 0.00003 3.14143 D7 -3.14124 0.00000 0.00000 -0.00001 -0.00001 -3.14125 D8 -0.00010 0.00001 0.00000 0.00002 0.00002 -0.00008 D9 -0.00099 0.00003 0.00000 0.00010 0.00010 -0.00089 D10 3.14093 0.00002 0.00000 0.00006 0.00006 3.14099 D11 -3.14120 0.00000 0.00000 -0.00002 -0.00002 -3.14122 D12 0.00072 -0.00001 0.00000 -0.00005 -0.00005 0.00066 D13 0.00060 -0.00001 0.00000 -0.00005 -0.00005 0.00054 D14 -3.14153 0.00000 0.00000 0.00000 -0.00001 -3.14154 D15 -3.14132 0.00000 0.00000 -0.00002 -0.00002 -3.14134 D16 -0.00026 0.00001 0.00000 0.00003 0.00003 -0.00023 D17 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D18 -3.14158 0.00001 0.00000 0.00002 0.00002 -3.14156 D19 -3.14083 -0.00001 0.00000 -0.00005 -0.00005 -3.14088 D20 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D21 -0.00066 0.00002 0.00000 0.00005 0.00005 -0.00061 D22 3.14138 0.00001 0.00000 0.00002 0.00001 3.14140 D23 3.14116 0.00001 0.00000 0.00002 0.00002 3.14118 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.181731 0.000450 NO RMS Force 0.039943 0.000300 NO Maximum Displacement 0.167060 0.001800 NO RMS Displacement 0.043531 0.001200 NO Predicted change in Energy=-6.908735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063399 0.199219 0.000003 2 6 0 1.490494 0.190577 0.000057 3 6 0 2.177507 1.380195 0.000022 4 6 0 1.456452 2.611958 -0.001176 5 6 0 0.029592 2.620536 -0.001672 6 6 0 -0.657461 1.430658 -0.000717 7 1 0 2.033967 -0.764784 0.001325 8 1 0 3.276616 1.387000 0.000634 9 1 0 -0.514406 3.575678 -0.002626 10 1 0 -1.756529 1.424178 -0.000902 11 8 0 2.121821 3.763507 -0.001276 12 8 0 -0.601545 -0.952595 0.000535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427121 0.000000 3 C 2.421602 1.373745 0.000000 4 C 2.786021 2.421621 1.427292 0.000000 5 C 2.421553 2.835302 2.480320 1.426886 0.000000 6 C 1.426914 2.480225 2.835417 2.421590 1.373991 7 H 2.193728 1.099127 2.149777 3.425773 3.934199 8 H 3.425724 2.149804 1.099130 2.193974 3.473439 9 H 3.425543 3.934278 3.473694 2.193864 1.099196 10 H 2.193779 3.473461 3.934282 3.425503 2.149768 11 O 4.115975 3.628278 2.383963 1.329954 2.384073 12 O 1.329972 2.384003 3.628366 4.115993 3.628443 6 7 8 9 10 6 C 0.000000 7 H 3.473292 0.000000 8 H 3.934319 2.484825 0.000000 9 H 2.149785 5.033273 4.377461 0.000000 10 H 1.099088 4.377148 5.033283 2.484316 0.000000 11 O 3.628579 4.529144 2.642222 2.642910 4.529245 12 O 2.383909 2.642196 4.529221 4.529112 2.642544 11 12 11 O 0.000000 12 O 5.445947 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.392990 0.000032 0.000017 2 6 0 -0.686814 -1.240125 -0.000351 3 6 0 0.686931 -1.240163 0.000100 4 6 0 1.393031 0.000235 -0.000176 5 6 0 0.686916 1.240157 -0.000250 6 6 0 -0.687074 1.240099 0.000219 7 1 0 -1.242359 -2.188518 0.000207 8 1 0 1.242466 -2.188566 0.000395 9 1 0 1.242009 2.188895 -0.000494 10 1 0 -1.242307 2.188630 0.000351 11 8 0 2.722985 -0.000096 0.000195 12 8 0 -2.722962 -0.000136 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4264960 1.6165180 1.2454936 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.8007181478 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquinone PM6 for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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) = 0.231846741249E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0001 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 -0.085422585 -0.148234603 0.000044107 2 6 0.059160455 0.026975957 0.000106521 3 6 0.006120922 -0.064628861 -0.000019998 4 6 0.085793818 0.147959116 0.000008494 5 6 -0.059442168 -0.027132135 0.000011425 6 6 -0.006151286 0.065051502 -0.000075751 7 1 -0.004113846 -0.000181762 -0.000036131 8 1 -0.001914521 0.003664687 -0.000002425 9 1 0.004155364 0.000167017 0.000003360 10 1 0.001882726 -0.003675175 0.000009734 11 8 -0.061626178 -0.106598154 -0.000004241 12 8 0.061557299 0.106632410 -0.000045095 ------------------------------------------------------------------- Cartesian Forces: Max 0.148234603 RMS 0.054235397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123129815 RMS 0.026832655 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.45D-02 DEPred=-6.91D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.15719 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22452 Eigenvalues --- 0.22963 0.25000 0.25000 0.33316 0.33711 Eigenvalues --- 0.33719 0.33724 0.35389 0.40989 0.42328 Eigenvalues --- 0.42423 0.45903 0.46434 0.46455 0.46502 RFO step: Lambda=-8.64502321D-03 EMin= 2.15188780D-02 Quartic linear search produced a step of 1.23062. Iteration 1 RMS(Cart)= 0.02947802 RMS(Int)= 0.01251512 Iteration 2 RMS(Cart)= 0.01225323 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69687 0.04161 0.07433 0.00611 0.08044 2.77730 R2 2.69648 0.04177 0.07461 0.00601 0.08062 2.77710 R3 2.51328 -0.12313 -0.23262 -0.03234 -0.26496 2.24832 R4 2.59600 -0.02679 -0.04876 -0.00153 -0.05029 2.54572 R5 2.07705 -0.00188 -0.00123 -0.00852 -0.00974 2.06730 R6 2.69719 0.04150 0.07410 0.00624 0.08034 2.77754 R7 2.07705 -0.00189 -0.00128 -0.00847 -0.00975 2.06730 R8 2.69642 0.04177 0.07456 0.00609 0.08065 2.77707 R9 2.51325 -0.12313 -0.23266 -0.03226 -0.26492 2.24833 R10 2.59647 -0.02699 -0.04918 -0.00147 -0.05065 2.54581 R11 2.07718 -0.00191 -0.00131 -0.00850 -0.00981 2.06737 R12 2.07697 -0.00186 -0.00120 -0.00850 -0.00970 2.06728 A1 2.10645 -0.00294 0.01487 -0.07700 -0.06213 2.04433 A2 2.08830 0.00147 -0.00744 0.03852 0.03108 2.11939 A3 2.08843 0.00147 -0.00743 0.03848 0.03104 2.11947 A4 2.08846 0.00145 -0.00749 0.03850 0.03101 2.11946 A5 2.09406 -0.00453 0.00001 -0.05356 -0.05356 2.04051 A6 2.10066 0.00308 0.00749 0.01507 0.02255 2.12322 A7 2.08827 0.00148 -0.00741 0.03849 0.03109 2.11936 A8 2.10070 0.00308 0.00749 0.01503 0.02252 2.12322 A9 2.09421 -0.00456 -0.00008 -0.05352 -0.05360 2.04061 A10 2.10641 -0.00291 0.01492 -0.07703 -0.06212 2.04430 A11 2.08805 0.00149 -0.00740 0.03864 0.03124 2.11929 A12 2.08872 0.00142 -0.00751 0.03839 0.03087 2.11960 A13 2.08843 0.00146 -0.00744 0.03849 0.03105 2.11948 A14 2.09453 -0.00457 -0.00007 -0.05372 -0.05380 2.04074 A15 2.10022 0.00311 0.00751 0.01524 0.02275 2.12297 A16 2.08835 0.00146 -0.00745 0.03855 0.03110 2.11945 A17 2.09450 -0.00456 -0.00004 -0.05377 -0.05381 2.04069 A18 2.10034 0.00310 0.00749 0.01522 0.02271 2.12305 D1 0.00051 -0.00001 -0.00006 0.00005 -0.00002 0.00050 D2 3.14085 0.00002 0.00009 0.00002 0.00010 3.14095 D3 -3.14116 -0.00001 -0.00005 0.00005 0.00000 -3.14116 D4 -0.00083 0.00002 0.00010 0.00002 0.00012 -0.00071 D5 0.00026 0.00000 0.00000 0.00004 0.00003 0.00029 D6 3.14143 0.00001 0.00004 0.00000 0.00003 3.14147 D7 -3.14125 0.00000 -0.00002 0.00003 0.00002 -3.14124 D8 -0.00008 0.00001 0.00002 -0.00001 0.00002 -0.00006 D9 -0.00089 0.00003 0.00012 -0.00011 0.00001 -0.00088 D10 3.14099 0.00002 0.00008 -0.00004 0.00004 3.14103 D11 -3.14122 0.00000 -0.00002 -0.00003 -0.00006 -3.14128 D12 0.00066 -0.00001 -0.00007 0.00004 -0.00003 0.00063 D13 0.00054 -0.00001 -0.00006 0.00002 -0.00004 0.00050 D14 -3.14154 0.00000 -0.00001 0.00007 0.00007 -3.14147 D15 -3.14134 0.00000 -0.00002 -0.00004 -0.00006 -3.14140 D16 -0.00023 0.00001 0.00004 0.00001 0.00005 -0.00018 D17 0.00023 0.00000 0.00000 0.00006 0.00006 0.00029 D18 -3.14156 0.00001 0.00003 0.00000 0.00002 -3.14154 D19 -3.14088 -0.00001 -0.00006 0.00001 -0.00005 -3.14093 D20 0.00052 -0.00001 -0.00003 -0.00005 -0.00008 0.00043 D21 -0.00061 0.00001 0.00006 -0.00010 -0.00005 -0.00066 D22 3.14140 0.00001 0.00002 -0.00005 -0.00003 3.14137 D23 3.14118 0.00001 0.00003 -0.00003 0.00000 3.14117 D24 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.123130 0.000450 NO RMS Force 0.026833 0.000300 NO Maximum Displacement 0.152523 0.001800 NO RMS Displacement 0.039353 0.001200 NO Predicted change in Energy=-5.724574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039892 0.158467 0.000025 2 6 0 1.509120 0.195163 0.000094 3 6 0 2.182800 1.361751 0.000060 4 6 0 1.480022 2.652657 -0.001150 5 6 0 0.010920 2.615863 -0.001668 6 6 0 -0.662726 1.449196 -0.000732 7 1 0 2.028482 -0.767662 0.001285 8 1 0 3.276319 1.393177 0.000633 9 1 0 -0.508748 3.578561 -0.002624 10 1 0 -1.756234 1.417908 -0.000904 11 8 0 2.075073 3.682927 -0.001304 12 8 0 -0.555010 -0.871883 0.000492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469686 0.000000 3 C 2.457630 1.347135 0.000000 4 C 2.880097 2.457667 1.469809 0.000000 5 C 2.457567 2.846822 2.507960 1.469563 0.000000 6 C 1.469576 2.507890 2.846870 2.457578 1.347187 7 H 2.193674 1.093970 2.134998 3.464015 3.939392 8 H 3.463953 2.135001 1.093971 2.193850 3.486803 9 H 3.463821 3.939439 3.486931 2.193742 1.094003 10 H 2.193686 3.486781 3.939434 3.463807 2.134931 11 O 4.069863 3.533385 2.323675 1.189766 2.323651 12 O 1.189760 2.323621 3.533373 4.069857 3.533363 6 7 8 9 10 6 C 0.000000 7 H 3.486698 0.000000 8 H 3.939444 2.495260 0.000000 9 H 2.134926 5.032615 4.370658 0.000000 10 H 1.093955 4.370446 5.032614 2.494925 0.000000 11 O 3.533426 4.450834 2.585721 2.585928 4.450756 12 O 2.323577 2.585593 4.450795 4.450685 2.585746 11 12 11 O 0.000000 12 O 5.259623 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.440035 0.000031 0.000014 2 6 0 -0.673569 -1.253965 -0.000329 3 6 0 0.673566 -1.254017 0.000121 4 6 0 1.440062 0.000104 -0.000127 5 6 0 0.673574 1.253943 -0.000234 6 6 0 -0.673612 1.253925 0.000218 7 1 0 -1.247665 -2.185192 0.000147 8 1 0 1.247595 -2.185287 0.000391 9 1 0 1.247407 2.185371 -0.000473 10 1 0 -1.247517 2.185253 0.000350 11 8 0 2.629828 -0.000021 0.000146 12 8 0 -2.629795 -0.000013 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3350845 1.6898873 1.2833776 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 194.4595438594 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquinone PM6 for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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) = -0.388209945138E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9983 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 0.005677235 0.009708718 -0.000027411 2 6 0.030843520 0.014231243 0.000094575 3 6 0.003048342 -0.033765871 -0.000033131 4 6 -0.005516727 -0.009820324 0.000027904 5 6 -0.030939593 -0.014255714 0.000010662 6 6 -0.003093709 0.033927721 -0.000052602 7 1 -0.001512334 -0.001032358 -0.000030554 8 1 0.000128715 0.001834949 0.000000559 9 1 0.001534206 0.001031312 0.000001307 10 1 -0.000148844 -0.001838539 0.000007122 11 8 0.021625469 0.037465709 -0.000019985 12 8 -0.021646280 -0.037486846 0.000021555 ------------------------------------------------------------------- Cartesian Forces: Max 0.037486846 RMS 0.015488817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043287707 RMS 0.010910368 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.11D-02 DEPred=-5.72D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 8.4853D-01 1.3443D+00 Trust test= 7.19D-01 RLast= 4.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.15708 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22705 Eigenvalues --- 0.22897 0.25000 0.25000 0.33669 0.33712 Eigenvalues --- 0.33719 0.33724 0.40890 0.40989 0.42282 Eigenvalues --- 0.42659 0.46427 0.46453 0.46491 0.71198 RFO step: Lambda=-1.01269057D-02 EMin= 2.15192389D-02 Quartic linear search produced a step of -0.09700. Iteration 1 RMS(Cart)= 0.02222441 RMS(Int)= 0.00013113 Iteration 2 RMS(Cart)= 0.00021174 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77730 0.02438 -0.00780 0.06831 0.06051 2.83781 R2 2.77710 0.02445 -0.00782 0.06846 0.06064 2.83773 R3 2.24832 0.04329 0.02570 0.01904 0.04474 2.29306 R4 2.54572 -0.01009 0.00488 -0.03315 -0.02827 2.51745 R5 2.06730 0.00019 0.00095 -0.00151 -0.00057 2.06674 R6 2.77754 0.02430 -0.00779 0.06817 0.06037 2.83791 R7 2.06730 0.00018 0.00095 -0.00154 -0.00060 2.06671 R8 2.77707 0.02444 -0.00782 0.06843 0.06060 2.83768 R9 2.24833 0.04326 0.02570 0.01898 0.04468 2.29301 R10 2.54581 -0.01013 0.00491 -0.03334 -0.02843 2.51739 R11 2.06737 0.00018 0.00095 -0.00156 -0.00061 2.06675 R12 2.06728 0.00020 0.00094 -0.00147 -0.00053 2.06675 A1 2.04433 -0.00392 0.00603 -0.02485 -0.01883 2.02550 A2 2.11939 0.00196 -0.00302 0.01244 0.00942 2.12881 A3 2.11947 0.00196 -0.00301 0.01241 0.00940 2.12888 A4 2.11946 0.00196 -0.00301 0.01238 0.00937 2.12884 A5 2.04051 -0.00286 0.00520 -0.02569 -0.02049 2.02001 A6 2.12322 0.00090 -0.00219 0.01331 0.01112 2.13434 A7 2.11936 0.00197 -0.00302 0.01246 0.00944 2.12880 A8 2.12322 0.00091 -0.00218 0.01333 0.01114 2.13437 A9 2.04061 -0.00288 0.00520 -0.02579 -0.02059 2.02002 A10 2.04430 -0.00390 0.00603 -0.02482 -0.01880 2.02550 A11 2.11929 0.00197 -0.00303 0.01250 0.00947 2.12876 A12 2.11960 0.00194 -0.00299 0.01232 0.00933 2.12892 A13 2.11948 0.00195 -0.00301 0.01241 0.00940 2.12888 A14 2.04074 -0.00288 0.00522 -0.02587 -0.02065 2.02009 A15 2.12297 0.00093 -0.00221 0.01346 0.01125 2.13422 A16 2.11945 0.00195 -0.00302 0.01243 0.00941 2.12886 A17 2.04069 -0.00287 0.00522 -0.02583 -0.02061 2.02008 A18 2.12305 0.00092 -0.00220 0.01340 0.01120 2.13425 D1 0.00050 -0.00001 0.00000 -0.00043 -0.00043 0.00007 D2 3.14095 0.00002 -0.00001 0.00053 0.00051 3.14146 D3 -3.14116 -0.00001 0.00000 -0.00034 -0.00034 -3.14150 D4 -0.00071 0.00002 -0.00001 0.00062 0.00060 -0.00011 D5 0.00029 0.00000 0.00000 -0.00005 -0.00006 0.00023 D6 3.14147 0.00001 0.00000 0.00018 0.00018 -3.14154 D7 -3.14124 0.00000 0.00000 -0.00014 -0.00015 -3.14138 D8 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D9 -0.00088 0.00002 0.00000 0.00070 0.00070 -0.00018 D10 3.14103 0.00001 0.00000 0.00045 0.00045 3.14148 D11 -3.14128 -0.00001 0.00001 -0.00028 -0.00029 -3.14156 D12 0.00063 -0.00001 0.00000 -0.00053 -0.00053 0.00010 D13 0.00050 -0.00001 0.00000 -0.00047 -0.00047 0.00003 D14 -3.14147 0.00000 -0.00001 -0.00001 -0.00002 -3.14149 D15 -3.14140 0.00000 0.00001 -0.00023 -0.00023 3.14156 D16 -0.00018 0.00001 0.00000 0.00023 0.00022 0.00003 D17 0.00029 0.00000 -0.00001 -0.00001 -0.00002 0.00027 D18 -3.14154 0.00001 0.00000 0.00014 0.00014 -3.14140 D19 -3.14093 -0.00001 0.00000 -0.00047 -0.00047 -3.14140 D20 0.00043 -0.00001 0.00001 -0.00032 -0.00031 0.00012 D21 -0.00066 0.00001 0.00000 0.00026 0.00026 -0.00039 D22 3.14137 0.00000 0.00000 0.00002 0.00002 3.14139 D23 3.14117 0.00000 0.00000 0.00010 0.00010 3.14128 D24 0.00002 0.00000 0.00000 -0.00013 -0.00014 -0.00012 Item Value Threshold Converged? Maximum Force 0.043288 0.000450 NO RMS Force 0.010910 0.000300 NO Maximum Displacement 0.073502 0.001800 NO RMS Displacement 0.022217 0.001200 NO Predicted change in Energy=-5.517912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029282 0.140065 0.000055 2 6 0 1.530100 0.191677 0.000435 3 6 0 2.196265 1.345331 0.000060 4 6 0 1.490660 2.670998 -0.001001 5 6 0 -0.010083 2.619314 -0.001572 6 6 0 -0.676220 1.465681 -0.000861 7 1 0 2.038614 -0.776584 0.001232 8 1 0 3.289050 1.388962 0.000436 9 1 0 -0.518726 3.587517 -0.002533 10 1 0 -1.769029 1.422168 -0.001086 11 8 0 2.097474 3.721777 -0.001446 12 8 0 -0.577477 -0.910778 0.000487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501706 0.000000 3 C 2.479614 1.332177 0.000000 4 C 2.922542 2.479635 1.501757 0.000000 5 C 2.479563 2.874994 2.547746 1.501633 0.000000 6 C 1.501663 2.547732 2.875006 2.479548 1.332145 7 H 2.208543 1.093671 2.127764 3.490856 3.966017 8 H 3.490821 2.127768 1.093655 2.208580 3.521087 9 H 3.490737 3.966034 3.521162 2.208538 1.093679 10 H 2.208555 3.521131 3.966039 3.490723 2.127686 11 O 4.135950 3.575405 2.378499 1.213408 2.378492 12 O 1.213436 2.378505 3.575426 4.135978 3.575401 6 7 8 9 10 6 C 0.000000 7 H 3.521091 0.000000 8 H 3.966012 2.500635 0.000000 9 H 2.127674 5.058199 4.396909 0.000000 10 H 1.093675 4.396892 5.058188 2.500399 0.000000 11 O 3.575381 4.498746 2.619519 2.619643 4.498672 12 O 2.378510 2.619530 4.498759 4.498679 2.619626 11 12 11 O 0.000000 12 O 5.349386 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.461264 0.000021 -0.000001 2 6 0 -0.666091 -1.273878 -0.000073 3 6 0 0.666086 -1.273897 0.000043 4 6 0 1.461277 0.000051 0.000018 5 6 0 0.666080 1.273849 -0.000102 6 6 0 -0.666065 1.273853 0.000118 7 1 0 -1.250324 -2.198426 -0.000030 8 1 0 1.250312 -2.198430 0.000095 9 1 0 1.250198 2.198478 -0.000310 10 1 0 -1.250201 2.198467 0.000218 11 8 0 2.674686 -0.000013 0.000019 12 8 0 -2.674700 0.000003 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1899908 1.6424433 1.2476177 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9358844241 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquinone PM6 for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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) = -0.433997954353E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9981 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 -0.002706947 -0.004738064 0.000009173 2 6 -0.003164032 -0.001480023 0.000014733 3 6 -0.000320578 0.003497761 -0.000007107 4 6 0.002760075 0.004660233 -0.000015077 5 6 0.003149451 0.001525778 0.000009748 6 6 0.000262162 -0.003505287 -0.000012345 7 1 -0.001617579 -0.000901020 -0.000005213 8 1 -0.000023896 0.001852042 -0.000000795 9 1 0.001624109 0.000908000 0.000004124 10 1 0.000025155 -0.001859550 0.000000735 11 8 -0.004076369 -0.007047359 0.000006404 12 8 0.004088449 0.007087488 -0.000004379 ------------------------------------------------------------------- Cartesian Forces: Max 0.007087488 RMS 0.002662834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008182170 RMS 0.002036784 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.58D-03 DEPred=-5.52D-03 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4270D+00 4.6355D-01 Trust test= 8.30D-01 RLast= 1.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.13771 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22207 Eigenvalues --- 0.22865 0.25000 0.25000 0.33673 0.33712 Eigenvalues --- 0.33719 0.33724 0.40989 0.41913 0.42352 Eigenvalues --- 0.42743 0.46443 0.46462 0.46868 0.86538 RFO step: Lambda=-2.07905956D-04 EMin= 2.15193121D-02 Quartic linear search produced a step of -0.12647. Iteration 1 RMS(Cart)= 0.00750125 RMS(Int)= 0.00003289 Iteration 2 RMS(Cart)= 0.00003304 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83781 -0.00323 -0.00765 0.00331 -0.00434 2.83347 R2 2.83773 -0.00321 -0.00767 0.00338 -0.00429 2.83344 R3 2.29306 -0.00818 -0.00566 -0.00349 -0.00915 2.28392 R4 2.51745 0.00309 0.00357 0.00178 0.00535 2.52280 R5 2.06674 0.00005 0.00007 0.00012 0.00019 2.06693 R6 2.83791 -0.00325 -0.00764 0.00324 -0.00439 2.83352 R7 2.06671 0.00005 0.00008 0.00013 0.00020 2.06691 R8 2.83768 -0.00319 -0.00766 0.00341 -0.00426 2.83342 R9 2.29301 -0.00814 -0.00565 -0.00341 -0.00906 2.28395 R10 2.51739 0.00314 0.00359 0.00188 0.00547 2.52286 R11 2.06675 0.00005 0.00008 0.00012 0.00020 2.06695 R12 2.06675 0.00005 0.00007 0.00013 0.00020 2.06694 A1 2.02550 0.00034 0.00238 -0.00191 0.00047 2.02597 A2 2.12881 -0.00017 -0.00119 0.00097 -0.00022 2.12859 A3 2.12888 -0.00018 -0.00119 0.00094 -0.00025 2.12863 A4 2.12884 -0.00016 -0.00119 0.00097 -0.00022 2.12862 A5 2.02001 -0.00183 0.00259 -0.01315 -0.01056 2.00945 A6 2.13434 0.00200 -0.00141 0.01219 0.01078 2.14512 A7 2.12880 -0.00016 -0.00119 0.00099 -0.00020 2.12860 A8 2.13437 0.00199 -0.00141 0.01218 0.01077 2.14514 A9 2.02002 -0.00183 0.00260 -0.01318 -0.01057 2.00944 A10 2.02550 0.00034 0.00238 -0.00191 0.00047 2.02596 A11 2.12876 -0.00017 -0.00120 0.00099 -0.00021 2.12856 A12 2.12892 -0.00018 -0.00118 0.00092 -0.00026 2.12867 A13 2.12888 -0.00018 -0.00119 0.00093 -0.00026 2.12862 A14 2.02009 -0.00183 0.00261 -0.01321 -0.01060 2.00950 A15 2.13422 0.00201 -0.00142 0.01227 0.01085 2.14507 A16 2.12886 -0.00018 -0.00119 0.00094 -0.00025 2.12860 A17 2.02008 -0.00183 0.00261 -0.01320 -0.01059 2.00949 A18 2.13425 0.00201 -0.00142 0.01226 0.01084 2.14509 D1 0.00007 0.00000 0.00005 -0.00007 -0.00002 0.00005 D2 3.14146 0.00000 -0.00006 0.00013 0.00007 3.14153 D3 -3.14150 0.00000 0.00004 -0.00015 -0.00011 3.14157 D4 -0.00011 0.00000 -0.00008 0.00006 -0.00002 -0.00013 D5 0.00023 0.00000 0.00001 -0.00015 -0.00014 0.00009 D6 -3.14154 0.00000 -0.00002 0.00002 -0.00001 -3.14155 D7 -3.14138 0.00000 0.00002 -0.00007 -0.00005 -3.14143 D8 0.00003 0.00000 -0.00001 0.00009 0.00008 0.00011 D9 -0.00018 0.00000 -0.00009 0.00015 0.00006 -0.00012 D10 3.14148 0.00000 -0.00006 0.00007 0.00001 3.14150 D11 -3.14156 0.00000 0.00004 -0.00007 -0.00003 3.14159 D12 0.00010 0.00000 0.00007 -0.00015 -0.00008 0.00002 D13 0.00003 0.00000 0.00006 -0.00002 0.00004 0.00007 D14 -3.14149 0.00000 0.00000 -0.00017 -0.00017 3.14152 D15 3.14156 0.00000 0.00003 0.00005 0.00008 -3.14155 D16 0.00003 0.00000 -0.00003 -0.00010 -0.00013 -0.00010 D17 0.00027 0.00000 0.00000 -0.00020 -0.00019 0.00007 D18 -3.14140 0.00000 -0.00002 -0.00012 -0.00014 -3.14154 D19 -3.14140 0.00000 0.00006 -0.00004 0.00002 -3.14138 D20 0.00012 0.00000 0.00004 0.00003 0.00007 0.00020 D21 -0.00039 0.00001 -0.00003 0.00028 0.00024 -0.00015 D22 3.14139 0.00000 0.00000 0.00011 0.00011 3.14150 D23 3.14128 0.00000 -0.00001 0.00020 0.00018 3.14146 D24 -0.00012 0.00000 0.00002 0.00003 0.00004 -0.00008 Item Value Threshold Converged? Maximum Force 0.008182 0.000450 NO RMS Force 0.002037 0.000300 NO Maximum Displacement 0.026418 0.001800 NO RMS Displacement 0.007503 0.001200 NO Predicted change in Energy=-1.997886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029325 0.140119 0.000089 2 6 0 1.527858 0.191334 0.000484 3 6 0 2.195432 1.347445 0.000021 4 6 0 1.490643 2.670914 -0.001084 5 6 0 -0.007861 2.619694 -0.001546 6 6 0 -0.675447 1.463553 -0.000923 7 1 0 2.025957 -0.782437 0.001285 8 1 0 3.287788 1.402859 0.000388 9 1 0 -0.506014 3.593452 -0.002408 10 1 0 -1.767825 1.408189 -0.001158 11 8 0 2.095061 3.717541 -0.001431 12 8 0 -0.575007 -0.906537 0.000489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499408 0.000000 3 C 2.479850 1.335008 0.000000 4 C 2.922392 2.479859 1.499432 0.000000 5 C 2.479854 2.873215 2.544232 1.499379 0.000000 6 C 1.499394 2.544228 2.873226 2.479852 1.335041 7 H 2.199466 1.093771 2.136615 3.494596 3.963700 8 H 3.494581 2.136621 1.093761 2.199476 3.513117 9 H 3.494582 3.963716 3.513169 2.199481 1.093783 10 H 2.199489 3.513156 3.963723 3.494580 2.136637 11 O 4.131006 3.571534 2.372220 1.208614 2.372245 12 O 1.208596 2.372206 3.571521 4.130988 3.571549 6 7 8 9 10 6 C 0.000000 7 H 3.513127 0.000000 8 H 3.963700 2.523438 0.000000 9 H 2.136628 5.055620 4.380826 0.000000 10 H 1.093780 4.380825 5.055617 2.523400 0.000000 11 O 3.571579 4.500509 2.603911 2.604033 4.500555 12 O 2.372218 2.603922 4.500499 4.500519 2.603992 11 12 11 O 0.000000 12 O 5.339603 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.461197 0.000006 0.000030 2 6 0 -0.667504 -1.272109 -0.000028 3 6 0 0.667504 -1.272113 0.000006 4 6 0 1.461195 0.000032 -0.000054 5 6 0 0.667512 1.272119 -0.000063 6 6 0 -0.667528 1.272119 0.000063 7 1 0 -1.261713 -2.190396 0.000010 8 1 0 1.261725 -2.190381 0.000053 9 1 0 1.261683 2.190445 -0.000163 10 1 0 -1.261717 2.190430 0.000148 11 8 0 2.669809 -0.000027 0.000048 12 8 0 -2.669793 -0.000025 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2090679 1.6458342 1.2506761 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.0848967379 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquinone PM6 for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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) = -0.436150488019E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9981 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 0.000569109 0.000971848 -0.000007792 2 6 0.000681230 0.001499085 0.000010385 3 6 -0.000969489 -0.001326753 -0.000007669 4 6 -0.000530662 -0.000968205 0.000013320 5 6 -0.000711951 -0.001522834 -0.000002644 6 6 0.000970317 0.001375577 -0.000001745 7 1 -0.000463997 -0.000105883 -0.000002079 8 1 -0.000136945 0.000454254 -0.000001191 9 1 0.000468866 0.000101265 0.000002305 10 1 0.000146398 -0.000455812 -0.000000391 11 8 0.000168942 0.000304528 -0.000005182 12 8 -0.000191818 -0.000327071 0.000002685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522834 RMS 0.000639768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001726082 RMS 0.000428527 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.15D-04 DEPred=-2.00D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.4270D+00 1.0460D-01 Trust test= 1.08D+00 RLast= 3.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.11968 Eigenvalues --- 0.16000 0.16000 0.16000 0.21373 0.22000 Eigenvalues --- 0.22868 0.25000 0.25000 0.33700 0.33713 Eigenvalues --- 0.33719 0.33725 0.39645 0.40990 0.42344 Eigenvalues --- 0.42745 0.46444 0.46463 0.51315 0.91466 RFO step: Lambda=-3.20721123D-05 EMin= 2.15194204D-02 Quartic linear search produced a step of 0.07183. Iteration 1 RMS(Cart)= 0.00250954 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83347 -0.00063 -0.00031 -0.00119 -0.00150 2.83197 R2 2.83344 -0.00063 -0.00031 -0.00118 -0.00148 2.83196 R3 2.28392 0.00038 -0.00066 0.00074 0.00008 2.28400 R4 2.52280 -0.00169 0.00038 -0.00404 -0.00366 2.51914 R5 2.06693 -0.00012 0.00001 -0.00037 -0.00036 2.06657 R6 2.83352 -0.00064 -0.00032 -0.00122 -0.00154 2.83198 R7 2.06691 -0.00011 0.00001 -0.00036 -0.00035 2.06656 R8 2.83342 -0.00062 -0.00031 -0.00117 -0.00148 2.83194 R9 2.28395 0.00035 -0.00065 0.00066 0.00000 2.28395 R10 2.52286 -0.00173 0.00039 -0.00413 -0.00374 2.51912 R11 2.06695 -0.00012 0.00001 -0.00039 -0.00038 2.06657 R12 2.06694 -0.00012 0.00001 -0.00039 -0.00038 2.06657 A1 2.02597 0.00027 0.00003 0.00125 0.00129 2.02725 A2 2.12859 -0.00013 -0.00002 -0.00061 -0.00063 2.12796 A3 2.12863 -0.00014 -0.00002 -0.00064 -0.00066 2.12797 A4 2.12862 -0.00014 -0.00002 -0.00064 -0.00065 2.12797 A5 2.00945 -0.00041 -0.00076 -0.00305 -0.00380 2.00565 A6 2.14512 0.00055 0.00077 0.00368 0.00446 2.14957 A7 2.12860 -0.00014 -0.00001 -0.00063 -0.00065 2.12796 A8 2.14514 0.00055 0.00077 0.00368 0.00445 2.14959 A9 2.00944 -0.00041 -0.00076 -0.00305 -0.00380 2.00564 A10 2.02596 0.00028 0.00003 0.00126 0.00130 2.02726 A11 2.12856 -0.00013 -0.00002 -0.00060 -0.00062 2.12794 A12 2.12867 -0.00014 -0.00002 -0.00066 -0.00068 2.12799 A13 2.12862 -0.00014 -0.00002 -0.00063 -0.00065 2.12797 A14 2.00950 -0.00041 -0.00076 -0.00307 -0.00383 2.00567 A15 2.14507 0.00055 0.00078 0.00370 0.00448 2.14955 A16 2.12860 -0.00013 -0.00002 -0.00062 -0.00064 2.12797 A17 2.00949 -0.00041 -0.00076 -0.00307 -0.00383 2.00566 A18 2.14509 0.00055 0.00078 0.00368 0.00446 2.14955 D1 0.00005 0.00000 0.00000 -0.00010 -0.00011 -0.00006 D2 3.14153 0.00000 0.00000 0.00004 0.00005 3.14158 D3 3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14154 D4 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D5 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00008 D6 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D7 -3.14143 0.00000 0.00000 -0.00009 -0.00009 -3.14152 D8 0.00011 0.00000 0.00001 -0.00006 -0.00006 0.00005 D9 -0.00012 0.00000 0.00000 0.00018 0.00019 0.00007 D10 3.14150 0.00000 0.00000 0.00012 0.00012 -3.14157 D11 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D12 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D13 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D14 3.14152 0.00000 -0.00001 0.00005 0.00004 3.14156 D15 -3.14155 0.00000 0.00001 -0.00009 -0.00009 3.14155 D16 -0.00010 0.00000 -0.00001 0.00011 0.00010 0.00000 D17 0.00007 0.00000 -0.00001 0.00004 0.00003 0.00010 D18 -3.14154 0.00000 -0.00001 0.00003 0.00002 -3.14152 D19 -3.14138 0.00000 0.00000 -0.00016 -0.00016 -3.14154 D20 0.00020 0.00000 0.00001 -0.00017 -0.00017 0.00003 D21 -0.00015 0.00000 0.00002 0.00003 0.00005 -0.00010 D22 3.14150 0.00000 0.00001 0.00001 0.00001 3.14151 D23 3.14146 0.00000 0.00001 0.00004 0.00006 3.14152 D24 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.007755 0.001800 NO RMS Displacement 0.002510 0.001200 NO Predicted change in Energy=-1.704598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030436 0.142040 0.000072 2 6 0 1.528206 0.192256 0.000544 3 6 0 2.194807 1.346693 0.000007 4 6 0 1.489541 2.668985 -0.001020 5 6 0 -0.008214 2.618760 -0.001519 6 6 0 -0.674809 1.464332 -0.000961 7 1 0 2.021878 -0.783555 0.001313 8 1 0 3.286722 1.406963 0.000311 9 1 0 -0.501914 3.594558 -0.002344 10 1 0 -1.766730 1.404103 -0.001232 11 8 0 2.093925 3.715633 -0.001471 12 8 0 -0.573938 -0.904640 0.000507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498612 0.000000 3 C 2.477033 1.333073 0.000000 4 C 2.917951 2.477031 1.498618 0.000000 5 C 2.477022 2.872022 2.543905 1.498597 0.000000 6 C 1.498609 2.543906 2.872026 2.477015 1.333061 7 H 2.196035 1.093581 2.137257 3.493340 3.961948 8 H 3.493341 2.137263 1.093577 2.196033 3.510706 9 H 3.493320 3.961951 3.510727 2.196037 1.093583 10 H 2.196044 3.510724 3.961953 3.493312 2.137234 11 O 4.126568 3.568506 2.371088 1.208617 2.371101 12 O 1.208638 2.371116 3.568536 4.126590 3.568528 6 7 8 9 10 6 C 0.000000 7 H 3.510716 0.000000 8 H 3.961947 2.529467 0.000000 9 H 2.137231 5.053456 4.374853 0.000000 10 H 1.093581 4.374860 5.053453 2.529399 0.000000 11 O 3.568508 4.499767 2.598601 2.598661 4.499759 12 O 2.371119 2.598638 4.499800 4.499776 2.598663 11 12 11 O 0.000000 12 O 5.335206 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.458974 0.000000 0.000004 2 6 0 -0.666529 -1.271955 0.000017 3 6 0 0.666543 -1.271954 -0.000019 4 6 0 1.458977 0.000014 0.000009 5 6 0 0.666532 1.271951 -0.000031 6 6 0 -0.666529 1.271951 0.000027 7 1 0 -1.264720 -2.187426 0.000016 8 1 0 1.264747 -2.187412 -0.000034 9 1 0 1.264698 2.187441 -0.000086 10 1 0 -1.264701 2.187434 0.000076 11 8 0 2.667594 -0.000005 0.000013 12 8 0 -2.667612 -0.000005 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2129619 1.6488573 1.2526460 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.1655106564 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquinone PM6 for MO.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=894535. 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) = -0.436294005140E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9981 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 0.000167317 0.000284611 0.000004703 2 6 -0.000092013 -0.000653805 -0.000003694 3 6 0.000515238 0.000405256 0.000005072 4 6 -0.000170235 -0.000315652 -0.000008808 5 6 0.000090352 0.000666457 0.000003171 6 6 -0.000528296 -0.000419245 -0.000001623 7 1 -0.000020182 -0.000130264 0.000000513 8 1 0.000104033 0.000081633 -0.000000404 9 1 0.000022021 0.000132120 0.000000991 10 1 -0.000103924 -0.000085021 -0.000001434 11 8 0.000316244 0.000553014 0.000002065 12 8 -0.000300554 -0.000519103 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666457 RMS 0.000281221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887309 RMS 0.000230227 Search for a local minimum. Step number 6 out of a maximum of 64 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 2 3 4 5 6 DE= -1.44D-05 DEPred=-1.70D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.4270D+00 4.0438D-02 Trust test= 8.42D-01 RLast= 1.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.09984 Eigenvalues --- 0.16000 0.16000 0.16000 0.20363 0.22000 Eigenvalues --- 0.22868 0.25000 0.25000 0.33711 0.33719 Eigenvalues --- 0.33723 0.33750 0.40888 0.40999 0.42346 Eigenvalues --- 0.42733 0.46443 0.46463 0.71424 0.88729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.41711225D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86325 0.13675 Iteration 1 RMS(Cart)= 0.00069976 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83197 0.00032 0.00021 0.00018 0.00038 2.83235 R2 2.83196 0.00032 0.00020 0.00019 0.00039 2.83235 R3 2.28400 0.00060 -0.00001 0.00071 0.00070 2.28470 R4 2.51914 0.00087 0.00050 0.00069 0.00119 2.52033 R5 2.06657 0.00011 0.00005 0.00019 0.00024 2.06680 R6 2.83198 0.00032 0.00021 0.00018 0.00039 2.83236 R7 2.06656 0.00011 0.00005 0.00019 0.00024 2.06680 R8 2.83194 0.00033 0.00020 0.00020 0.00040 2.83234 R9 2.28395 0.00064 0.00000 0.00077 0.00077 2.28472 R10 2.51912 0.00089 0.00051 0.00070 0.00121 2.52034 R11 2.06657 0.00011 0.00005 0.00018 0.00024 2.06681 R12 2.06657 0.00011 0.00005 0.00019 0.00024 2.06680 A1 2.02725 0.00009 -0.00018 0.00077 0.00059 2.02784 A2 2.12796 -0.00004 0.00009 -0.00038 -0.00029 2.12767 A3 2.12797 -0.00004 0.00009 -0.00039 -0.00030 2.12767 A4 2.12797 -0.00004 0.00009 -0.00038 -0.00029 2.12767 A5 2.00565 -0.00006 0.00052 -0.00113 -0.00061 2.00504 A6 2.14957 0.00010 -0.00061 0.00151 0.00090 2.15048 A7 2.12796 -0.00004 0.00009 -0.00037 -0.00029 2.12767 A8 2.14959 0.00010 -0.00061 0.00150 0.00089 2.15048 A9 2.00564 -0.00006 0.00052 -0.00113 -0.00061 2.00503 A10 2.02726 0.00008 -0.00018 0.00076 0.00058 2.02784 A11 2.12794 -0.00004 0.00008 -0.00036 -0.00028 2.12766 A12 2.12799 -0.00005 0.00009 -0.00040 -0.00031 2.12768 A13 2.12797 -0.00005 0.00009 -0.00039 -0.00030 2.12767 A14 2.00567 -0.00006 0.00052 -0.00114 -0.00062 2.00505 A15 2.14955 0.00010 -0.00061 0.00153 0.00092 2.15047 A16 2.12797 -0.00005 0.00009 -0.00038 -0.00030 2.12767 A17 2.00566 -0.00006 0.00052 -0.00114 -0.00062 2.00504 A18 2.14955 0.00010 -0.00061 0.00153 0.00092 2.15047 D1 -0.00006 0.00000 0.00001 0.00001 0.00003 -0.00003 D2 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14154 D4 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 D5 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D6 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D7 -3.14152 0.00000 0.00001 -0.00002 -0.00001 -3.14153 D8 0.00005 0.00000 0.00001 0.00000 0.00000 0.00006 D9 0.00007 0.00000 -0.00003 -0.00001 -0.00004 0.00003 D10 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14157 D11 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D12 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D13 -0.00008 0.00000 0.00002 0.00004 0.00006 -0.00003 D14 3.14156 0.00000 0.00000 -0.00002 -0.00003 3.14153 D15 3.14155 0.00000 0.00001 0.00002 0.00003 3.14157 D16 0.00000 0.00000 -0.00001 -0.00004 -0.00006 -0.00006 D17 0.00010 0.00000 0.00000 -0.00006 -0.00007 0.00003 D18 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D19 -3.14154 0.00000 0.00002 -0.00001 0.00002 -3.14152 D20 0.00003 0.00000 0.00002 0.00001 0.00003 0.00006 D21 -0.00010 0.00000 -0.00001 0.00007 0.00006 -0.00004 D22 3.14151 0.00000 0.00000 0.00006 0.00005 3.14156 D23 3.14152 0.00000 -0.00001 0.00005 0.00004 3.14156 D24 -0.00006 0.00000 0.00000 0.00004 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-2.175188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030410 0.141993 0.000084 2 6 0 1.528398 0.191777 0.000543 3 6 0 2.195312 1.346760 0.000007 4 6 0 1.489572 2.669030 -0.001052 5 6 0 -0.008412 2.619241 -0.001511 6 6 0 -0.675327 1.464256 -0.000969 7 1 0 2.021247 -0.784590 0.001324 8 1 0 3.287300 1.408011 0.000308 9 1 0 -0.501273 3.595604 -0.002309 10 1 0 -1.767317 1.403015 -0.001259 11 8 0 2.094150 3.716037 -0.001471 12 8 0 -0.574150 -0.905008 0.000511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498815 0.000000 3 C 2.477552 1.333701 0.000000 4 C 2.918059 2.477557 1.498822 0.000000 5 C 2.477553 2.873042 2.544722 1.498811 0.000000 6 C 1.498814 2.544722 2.873043 2.477552 1.333704 7 H 2.195903 1.093706 2.138446 3.494305 3.963027 8 H 3.494300 2.138448 1.093705 2.195905 3.511239 9 H 3.494298 3.963030 3.511249 2.195906 1.093707 10 H 2.195906 3.511245 3.963029 3.494298 2.138446 11 O 4.127083 3.569382 2.371436 1.209024 2.371440 12 O 1.209009 2.371423 3.569366 4.127068 3.569368 6 7 8 9 10 6 C 0.000000 7 H 3.511242 0.000000 8 H 3.963027 2.531875 0.000000 9 H 2.138444 5.054623 4.374798 0.000000 10 H 1.093706 4.374796 5.054620 2.531859 0.000000 11 O 3.569387 4.501218 2.598191 2.598215 4.501222 12 O 2.371423 2.598189 4.501205 4.501202 2.598196 11 12 11 O 0.000000 12 O 5.336092 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.459031 0.000000 0.000015 2 6 0 -0.666853 -1.272361 0.000016 3 6 0 0.666849 -1.272361 -0.000015 4 6 0 1.459028 0.000006 -0.000018 5 6 0 0.666849 1.272361 -0.000019 6 6 0 -0.666856 1.272361 0.000018 7 1 0 -1.265937 -2.187397 0.000026 8 1 0 1.265937 -2.187392 -0.000032 9 1 0 1.265923 2.187405 -0.000047 10 1 0 -1.265936 2.187399 0.000046 11 8 0 2.668052 -0.000004 0.000019 12 8 0 -2.668040 -0.000003 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2103117 1.6482542 1.2521449 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.1395293040 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquinone PM6 for MO.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=894535. 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) = -0.436314720819E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 0.9981 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 -0.000008341 -0.000015605 -0.000001155 2 6 0.000130624 0.000045915 -0.000000493 3 6 0.000023413 -0.000131009 -0.000000363 4 6 0.000023355 0.000030542 0.000002542 5 6 -0.000132253 -0.000045939 -0.000000814 6 6 -0.000024173 0.000138649 0.000000237 7 1 0.000012353 0.000019063 0.000000255 8 1 -0.000009883 -0.000020414 0.000000125 9 1 -0.000011442 -0.000019149 0.000000500 10 1 0.000010441 0.000019844 -0.000000408 11 8 -0.000015105 -0.000024015 -0.000001263 12 8 0.000001011 0.000002118 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138649 RMS 0.000047415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122524 RMS 0.000035658 Search for a local minimum. Step number 7 out of a maximum of 64 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 2 3 4 5 6 7 DE= -2.07D-06 DEPred=-2.18D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-03 DXNew= 1.4270D+00 9.9597D-03 Trust test= 9.52D-01 RLast= 3.32D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.10133 Eigenvalues --- 0.16000 0.16000 0.16000 0.20338 0.22000 Eigenvalues --- 0.22868 0.25000 0.25000 0.33711 0.33719 Eigenvalues --- 0.33724 0.33889 0.40425 0.40999 0.42349 Eigenvalues --- 0.42734 0.46443 0.46463 0.77377 0.90748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.69253745D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94667 0.04631 0.00702 Iteration 1 RMS(Cart)= 0.00011738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83235 0.00008 -0.00001 0.00022 0.00021 2.83256 R2 2.83235 0.00008 -0.00001 0.00022 0.00021 2.83256 R3 2.28470 0.00000 -0.00004 0.00004 0.00000 2.28469 R4 2.52033 -0.00012 -0.00004 -0.00012 -0.00016 2.52017 R5 2.06680 -0.00001 -0.00001 -0.00002 -0.00003 2.06678 R6 2.83236 0.00008 -0.00001 0.00021 0.00020 2.83256 R7 2.06680 -0.00001 -0.00001 -0.00001 -0.00002 2.06678 R8 2.83234 0.00008 -0.00001 0.00022 0.00020 2.83255 R9 2.28472 -0.00003 -0.00004 -0.00002 -0.00006 2.28467 R10 2.52034 -0.00012 -0.00004 -0.00013 -0.00016 2.52017 R11 2.06681 -0.00001 -0.00001 -0.00002 -0.00003 2.06678 R12 2.06680 -0.00001 -0.00001 -0.00002 -0.00003 2.06678 A1 2.02784 0.00004 -0.00004 0.00015 0.00011 2.02795 A2 2.12767 -0.00002 0.00002 -0.00007 -0.00005 2.12762 A3 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12762 A4 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12762 A5 2.00504 0.00003 0.00006 0.00003 0.00009 2.00513 A6 2.15048 -0.00001 -0.00008 0.00005 -0.00003 2.15044 A7 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12761 A8 2.15048 -0.00001 -0.00008 0.00004 -0.00003 2.15045 A9 2.00503 0.00003 0.00006 0.00003 0.00009 2.00512 A10 2.02784 0.00005 -0.00004 0.00016 0.00012 2.02796 A11 2.12766 -0.00002 0.00002 -0.00007 -0.00005 2.12761 A12 2.12768 -0.00002 0.00002 -0.00008 -0.00006 2.12762 A13 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12762 A14 2.00505 0.00003 0.00006 0.00003 0.00009 2.00513 A15 2.15047 -0.00001 -0.00008 0.00005 -0.00003 2.15044 A16 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12761 A17 2.00504 0.00003 0.00006 0.00003 0.00009 2.00513 A18 2.15047 -0.00001 -0.00008 0.00005 -0.00003 2.15044 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D3 3.14154 0.00000 0.00000 0.00002 0.00002 3.14155 D4 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00003 D6 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D7 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D8 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D9 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 D10 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D11 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D13 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D14 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D15 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14157 D16 -0.00006 0.00000 0.00000 0.00002 0.00003 -0.00003 D17 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 D18 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D19 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D20 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D21 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D22 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D23 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D24 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-7.011275D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4988 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4988 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.209 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3337 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4988 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0937 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4988 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.209 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3337 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0937 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1869 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9065 -DE/DX = 0.0 ! ! A3 A(6,1,12) 121.9066 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9066 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.8802 -DE/DX = 0.0 ! ! A6 A(3,2,7) 123.2132 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9065 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.2135 -DE/DX = 0.0 ! ! A9 A(4,3,8) 114.88 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.1867 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.906 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.9073 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9067 -DE/DX = 0.0 ! ! A14 A(4,5,9) 114.8807 -DE/DX = 0.0 ! ! A15 A(6,5,9) 123.2126 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9065 -DE/DX = 0.0 ! ! A17 A(1,6,10) 114.8805 -DE/DX = 0.0 ! ! A18 A(5,6,10) 123.213 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 179.9993 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.9967 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0021 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9984 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.9964 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.0032 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0016 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -179.999 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -179.9995 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0015 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9963 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 179.999 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -0.0032 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0019 -DE/DX = 0.0 ! ! D18 D(3,4,5,9) -179.9985 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.996 -DE/DX = 0.0 ! ! D20 D(11,4,5,9) 0.0036 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0022 -DE/DX = 0.0 ! ! D22 D(4,5,6,10) 179.9983 -DE/DX = 0.0 ! ! D23 D(9,5,6,1) 179.9982 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) -0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030410 0.141993 0.000084 2 6 0 1.528398 0.191777 0.000543 3 6 0 2.195312 1.346760 0.000007 4 6 0 1.489572 2.669030 -0.001052 5 6 0 -0.008412 2.619241 -0.001511 6 6 0 -0.675327 1.464256 -0.000969 7 1 0 2.021247 -0.784590 0.001324 8 1 0 3.287300 1.408011 0.000308 9 1 0 -0.501273 3.595604 -0.002309 10 1 0 -1.767317 1.403015 -0.001259 11 8 0 2.094150 3.716037 -0.001471 12 8 0 -0.574150 -0.905008 0.000511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498815 0.000000 3 C 2.477552 1.333701 0.000000 4 C 2.918059 2.477557 1.498822 0.000000 5 C 2.477553 2.873042 2.544722 1.498811 0.000000 6 C 1.498814 2.544722 2.873043 2.477552 1.333704 7 H 2.195903 1.093706 2.138446 3.494305 3.963027 8 H 3.494300 2.138448 1.093705 2.195905 3.511239 9 H 3.494298 3.963030 3.511249 2.195906 1.093707 10 H 2.195906 3.511245 3.963029 3.494298 2.138446 11 O 4.127083 3.569382 2.371436 1.209024 2.371440 12 O 1.209009 2.371423 3.569366 4.127068 3.569368 6 7 8 9 10 6 C 0.000000 7 H 3.511242 0.000000 8 H 3.963027 2.531875 0.000000 9 H 2.138444 5.054623 4.374798 0.000000 10 H 1.093706 4.374796 5.054620 2.531859 0.000000 11 O 3.569387 4.501218 2.598191 2.598215 4.501222 12 O 2.371423 2.598189 4.501205 4.501202 2.598196 11 12 11 O 0.000000 12 O 5.336092 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.459031 0.000000 0.000015 2 6 0 -0.666853 -1.272361 0.000016 3 6 0 0.666849 -1.272361 -0.000015 4 6 0 1.459028 0.000006 -0.000018 5 6 0 0.666849 1.272361 -0.000019 6 6 0 -0.666856 1.272361 0.000018 7 1 0 -1.265937 -2.187397 0.000026 8 1 0 1.265937 -2.187392 -0.000032 9 1 0 1.265923 2.187405 -0.000047 10 1 0 -1.265936 2.187399 0.000046 11 8 0 2.668052 -0.000004 0.000019 12 8 0 -2.668040 -0.000003 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2103117 1.6482542 1.2521449 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19970 -1.19563 -1.10727 -1.00744 -0.91465 Alpha occ. eigenvalues -- -0.82558 -0.80345 -0.64819 -0.64788 -0.63229 Alpha occ. eigenvalues -- -0.59186 -0.57916 -0.56141 -0.54185 -0.52517 Alpha occ. eigenvalues -- -0.52072 -0.43350 -0.43238 -0.40966 -0.38929 Alpha virt. eigenvalues -- -0.07678 -0.01140 0.00810 0.05271 0.07195 Alpha virt. eigenvalues -- 0.08861 0.09887 0.11753 0.12829 0.14575 Alpha virt. eigenvalues -- 0.15988 0.17865 0.17956 0.18819 0.18860 Alpha virt. eigenvalues -- 0.18994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19970 -1.19563 -1.10727 -1.00744 -0.91465 1 1 C 1S 0.32850 0.34642 0.21253 0.00000 0.35691 2 1PX -0.23299 -0.20652 0.25524 0.00000 0.22175 3 1PY 0.00000 0.00000 0.00000 -0.20664 0.00000 4 1PZ -0.00001 -0.00001 0.00000 0.00000 0.00001 5 2 C 1S 0.06851 0.10522 0.37106 0.42403 0.23252 6 1PX -0.06877 -0.03085 0.11734 0.12420 -0.16663 7 1PY 0.03780 0.05785 0.08997 -0.04076 0.09155 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S -0.06815 0.10546 0.37105 0.42402 -0.23253 10 1PX -0.06866 0.03110 -0.11734 -0.12420 -0.16662 11 1PY -0.03760 0.05798 0.08997 -0.04076 -0.09154 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S -0.32728 0.34758 0.21251 0.00000 -0.35691 14 1PX -0.23225 0.20734 -0.25524 0.00000 0.22175 15 1PY 0.00000 0.00000 0.00000 -0.20664 0.00000 16 1PZ -0.00001 0.00001 0.00000 0.00000 0.00001 17 5 C 1S -0.06815 0.10546 0.37106 -0.42402 -0.23253 18 1PX -0.06866 0.03110 -0.11734 0.12420 -0.16663 19 1PY 0.03760 -0.05798 -0.08997 -0.04076 0.09155 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.06851 0.10521 0.37106 -0.42402 0.23253 22 1PX -0.06877 -0.03085 0.11734 -0.12420 -0.16663 23 1PY -0.03780 -0.05785 -0.08997 -0.04076 -0.09154 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.03404 0.03769 0.10192 0.17268 0.10831 26 8 H 1S -0.03391 0.03781 0.10191 0.17267 -0.10831 27 9 H 1S -0.03391 0.03781 0.10192 -0.17267 -0.10831 28 10 H 1S 0.03404 0.03769 0.10192 -0.17267 0.10831 29 11 O 1S -0.50464 0.49528 -0.22320 0.00000 0.32391 30 1PX 0.24227 -0.24268 -0.00164 0.00000 0.12096 31 1PY 0.00000 0.00000 0.00000 -0.06248 0.00000 32 1PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 33 12 O 1S 0.50639 0.49349 -0.22319 0.00000 -0.32390 34 1PX 0.24312 0.24183 0.00165 0.00000 0.12097 35 1PY 0.00000 0.00000 0.00000 -0.06249 0.00000 36 1PZ 0.00001 0.00001 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.82558 -0.80345 -0.64819 -0.64788 -0.63229 1 1 C 1S -0.00001 0.30702 -0.06882 -0.00001 0.18051 2 1PX 0.00000 0.10623 0.16901 0.00001 -0.09364 3 1PY 0.34689 0.00001 -0.00002 0.38585 0.00000 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 5 2 C 1S -0.29522 -0.16884 -0.02224 0.02063 -0.20141 6 1PX 0.21970 -0.17219 0.21020 0.31795 0.13311 7 1PY 0.00534 0.26305 0.24580 -0.14800 0.16755 8 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 9 3 C 1S 0.29524 -0.16882 -0.02224 0.02062 0.20141 10 1PX 0.21969 0.17221 -0.21020 -0.31796 0.13311 11 1PY -0.00536 0.26305 0.24580 -0.14799 -0.16756 12 1PZ 0.00000 0.00000 0.00001 0.00001 -0.00001 13 4 C 1S -0.00001 0.30703 -0.06883 0.00000 -0.18051 14 1PX 0.00000 -0.10622 -0.16902 -0.00001 -0.09364 15 1PY -0.34689 -0.00001 -0.00003 0.38585 0.00001 16 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 17 5 C 1S -0.29522 -0.16884 -0.02224 -0.02062 0.20141 18 1PX -0.21969 0.17220 -0.21024 0.31793 0.13311 19 1PY -0.00535 -0.26306 -0.24578 -0.14802 0.16755 20 1PZ 0.00000 0.00000 0.00001 -0.00001 -0.00002 21 6 C 1S 0.29523 -0.16883 -0.02224 -0.02063 -0.20141 22 1PX -0.21969 -0.17221 0.21024 -0.31793 0.13310 23 1PY 0.00535 -0.26306 -0.24578 -0.14802 -0.16755 24 1PZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 25 7 H 1S -0.20001 -0.14748 -0.21291 -0.02534 -0.23963 26 8 H 1S 0.20002 -0.14747 -0.21291 -0.02535 0.23963 27 9 H 1S -0.20001 -0.14749 -0.21291 0.02532 0.23963 28 10 H 1S 0.20001 -0.14748 -0.21291 0.02532 -0.23963 29 11 O 1S 0.00000 -0.24987 0.27636 0.00002 0.22800 30 1PX 0.00000 -0.18386 0.29910 0.00002 0.34510 31 1PY -0.16955 0.00000 -0.00002 0.32092 0.00000 32 1PZ 0.00000 -0.00001 0.00002 0.00000 0.00000 33 12 O 1S 0.00001 -0.24987 0.27635 0.00002 -0.22801 34 1PX -0.00001 0.18386 -0.29909 -0.00002 0.34511 35 1PY 0.16956 0.00001 -0.00002 0.32094 0.00000 36 1PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.59186 -0.57916 -0.56141 -0.54185 -0.52517 1 1 C 1S 0.00001 0.00000 0.00000 -0.13339 -0.05014 2 1PX -0.00002 0.00000 -0.00001 -0.31847 -0.24106 3 1PY 0.00000 -0.12563 0.00000 -0.00001 0.00002 4 1PZ 0.40483 0.00000 -0.40416 -0.00001 0.00001 5 2 C 1S -0.00001 0.03648 0.00000 0.00718 -0.02018 6 1PX 0.00001 0.23523 0.00001 -0.02673 0.33546 7 1PY 0.00001 0.33984 -0.00001 -0.26344 -0.01050 8 1PZ 0.23828 -0.00001 -0.06818 -0.00001 -0.00001 9 3 C 1S 0.00001 0.03648 0.00000 -0.00718 -0.02019 10 1PX 0.00001 -0.23522 -0.00001 -0.02672 -0.33547 11 1PY 0.00000 0.33983 0.00000 0.26344 -0.01046 12 1PZ 0.23827 0.00000 0.06824 -0.00001 0.00001 13 4 C 1S 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12 O 1S -0.00001 0.00000 -0.00002 -0.22589 -0.17485 34 1PX 0.00001 0.00000 0.00004 0.35962 0.37592 35 1PY 0.00000 -0.04769 0.00000 -0.00001 0.00003 36 1PZ 0.47187 0.00000 -0.57207 0.00001 0.00003 16 17 18 19 20 O O O O O Eigenvalues -- -0.52072 -0.43350 -0.43238 -0.40966 -0.38929 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 1PX 0.00001 0.00000 0.00000 0.00000 0.00000 3 1PY 0.27997 0.00001 0.00000 -0.08187 0.17781 4 1PZ 0.00000 -0.00001 -0.04485 0.00000 0.00000 5 2 C 1S 0.09285 0.00000 0.00000 0.08451 -0.09368 6 1PX -0.05371 -0.00001 0.00001 -0.18235 0.05734 7 1PY -0.24300 0.00000 0.00000 0.16042 -0.27356 8 1PZ 0.00001 -0.49995 0.41859 0.00001 0.00000 9 3 C 1S -0.09284 0.00000 0.00000 0.08451 0.09369 10 1PX -0.05366 -0.00001 0.00001 0.18234 0.05735 11 1PY 0.24301 0.00001 0.00000 0.16040 0.27356 12 1PZ 0.00001 -0.49995 0.41859 0.00000 0.00000 13 4 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 14 1PX -0.00002 0.00000 0.00000 0.00000 0.00000 15 1PY -0.27999 -0.00001 0.00000 -0.08185 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0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02313 7 1PY 0.00000 1.09429 8 1PZ 0.00000 0.00000 0.97319 9 3 C 1S 0.00000 0.00000 0.00000 1.14158 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02312 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.09429 12 1PZ 0.00000 0.97319 13 4 C 1S 0.00000 0.00000 1.10473 14 1PX 0.00000 0.00000 0.00000 0.83881 15 1PY 0.00000 0.00000 0.00000 0.00000 0.88880 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.65848 17 5 C 1S 0.00000 1.14158 18 1PX 0.00000 0.00000 1.02312 19 1PY 0.00000 0.00000 0.00000 1.09429 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97319 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.14158 22 1PX 0.00000 1.02312 23 1PY 0.00000 0.00000 1.09429 24 1PZ 0.00000 0.00000 0.00000 0.97319 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.81228 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.81228 27 9 H 1S 0.00000 0.81228 28 10 H 1S 0.00000 0.00000 0.81228 29 11 O 1S 0.00000 0.00000 0.00000 1.85418 30 1PX 0.00000 0.00000 0.00000 0.00000 1.29045 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.88050 32 1PZ 0.00000 1.39514 33 12 O 1S 0.00000 0.00000 1.85417 34 1PX 0.00000 0.00000 0.00000 1.29046 35 1PY 0.00000 0.00000 0.00000 0.00000 1.88049 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 1PZ 1.39514 Gross orbital populations: 1 1 1 C 1S 1.10472 2 1PX 0.83881 3 1PY 0.88880 4 1PZ 0.65849 5 2 C 1S 1.14158 6 1PX 1.02313 7 1PY 1.09429 8 1PZ 0.97319 9 3 C 1S 1.14158 10 1PX 1.02312 11 1PY 1.09429 12 1PZ 0.97319 13 4 C 1S 1.10473 14 1PX 0.83881 15 1PY 0.88880 16 1PZ 0.65848 17 5 C 1S 1.14158 18 1PX 1.02312 19 1PY 1.09429 20 1PZ 0.97319 21 6 C 1S 1.14158 22 1PX 1.02312 23 1PY 1.09429 24 1PZ 0.97319 25 7 H 1S 0.81228 26 8 H 1S 0.81228 27 9 H 1S 0.81228 28 10 H 1S 0.81228 29 11 O 1S 1.85418 30 1PX 1.29045 31 1PY 1.88050 32 1PZ 1.39514 33 12 O 1S 1.85417 34 1PX 1.29046 35 1PY 1.88049 36 1PZ 1.39514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.490823 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.232186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.232176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.490828 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.232180 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.232179 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.812279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.812280 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.812279 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.812279 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.420257 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.420254 Mulliken charges: 1 1 C 0.509177 2 C -0.232186 3 C -0.232176 4 C 0.509172 5 C -0.232180 6 C -0.232179 7 H 0.187721 8 H 0.187720 9 H 0.187721 10 H 0.187721 11 O -0.420257 12 O -0.420254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509177 2 C -0.044464 3 C -0.044455 4 C 0.509172 5 C -0.044459 6 C -0.044458 11 O -0.420257 12 O -0.420254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 N-N= 1.931395293040D+02 E-N=-3.355709877034D+02 KE=-2.286117454128D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.199696 -0.938691 2 O -1.195629 -0.943448 3 O -1.107273 -1.011897 4 O -1.007442 -0.957629 5 O -0.914647 -0.803837 6 O -0.825580 -0.755154 7 O -0.803455 -0.697237 8 O -0.648190 -0.532624 9 O -0.647881 -0.496873 10 O -0.632290 -0.545528 11 O -0.591855 -0.436978 12 O -0.579165 -0.518797 13 O -0.561409 -0.374785 14 O -0.541850 -0.410620 15 O -0.525172 -0.377580 16 O -0.520723 -0.412079 17 O -0.433497 -0.388146 18 O -0.432381 -0.340641 19 O -0.409655 -0.229875 20 O -0.389289 -0.258167 21 V -0.076778 -0.252412 22 V -0.011399 -0.258584 23 V 0.008098 -0.184631 24 V 0.052706 -0.190572 25 V 0.071950 -0.210759 26 V 0.088606 -0.208762 27 V 0.098873 -0.166186 28 V 0.117527 -0.142992 29 V 0.128293 -0.076579 30 V 0.145752 -0.029399 31 V 0.159877 -0.152325 32 V 0.178651 -0.235210 33 V 0.179559 -0.094597 34 V 0.188190 -0.239410 35 V 0.188605 -0.223030 36 V 0.189938 -0.227290 Total kinetic energy from orbitals=-2.286117454128D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H4O2|ESC14|16-Nov-2016| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,0.0304098838,0.1419928375,0.0000844 82|C,1.5283980565,0.1917774196,0.0005425152|C,2.1953120405,1.346760096 5,0.0000073933|C,1.4895715026,2.6690295246,-0.0010517676|C,-0.00841241 94,2.6192410041,-0.0015107534|C,-0.6753271365,1.464255668,-0.000968613 |H,2.021246744,-0.7845895392,0.0013235514|H,3.2873001116,1.408010911,0 .0003084942|H,-0.501272806,3.5956036179,-0.0023090253|H,-1.7673172141, 1.4030154297,-0.0012589492|O,2.0941498529,3.7160369957,-0.0014714214|O ,-0.5741498058,-0.9050075554,0.0005105837||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0436315|RMSD=4.019e-009|RMSF=4.742e-005|Dipole=-0.000036 1,-0.0000166,-0.0000081|PG=C01 [X(C6H4O2)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 12:31:06 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquinone PM6 for MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0304098838,0.1419928375,0.000084482 C,0,1.5283980565,0.1917774196,0.0005425152 C,0,2.1953120405,1.3467600965,0.0000073933 C,0,1.4895715026,2.6690295246,-0.0010517676 C,0,-0.0084124194,2.6192410041,-0.0015107534 C,0,-0.6753271365,1.464255668,-0.000968613 H,0,2.021246744,-0.7845895392,0.0013235514 H,0,3.2873001116,1.408010911,0.0003084942 H,0,-0.501272806,3.5956036179,-0.0023090253 H,0,-1.7673172141,1.4030154297,-0.0012589492 O,0,2.0941498529,3.7160369957,-0.0014714214 O,0,-0.5741498058,-0.9050075554,0.0005105837 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4988 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4988 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.209 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3337 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4988 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4988 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.209 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3337 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1869 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.9065 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 121.9066 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9066 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 114.8802 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 123.2132 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9065 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 123.2135 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 114.88 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.1867 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.906 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.9073 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9067 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 114.8807 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 123.2126 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.9065 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 114.8805 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 123.213 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0017 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 179.9993 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.9967 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -0.0023 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0021 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9984 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -179.9964 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) 0.0032 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0016 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -179.999 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -179.9995 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0015 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9963 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 179.999 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) -0.0032 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0019 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,9) -179.9985 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -179.996 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,9) 0.0036 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0022 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,10) 179.9983 calculate D2E/DX2 analytically ! ! D23 D(9,5,6,1) 179.9982 calculate D2E/DX2 analytically ! ! D24 D(9,5,6,10) -0.0013 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 0.030410 0.141993 0.000084 2 6 0 1.528398 0.191777 0.000543 3 6 0 2.195312 1.346760 0.000007 4 6 0 1.489572 2.669030 -0.001052 5 6 0 -0.008412 2.619241 -0.001511 6 6 0 -0.675327 1.464256 -0.000969 7 1 0 2.021247 -0.784590 0.001324 8 1 0 3.287300 1.408011 0.000308 9 1 0 -0.501273 3.595604 -0.002309 10 1 0 -1.767317 1.403015 -0.001259 11 8 0 2.094150 3.716037 -0.001471 12 8 0 -0.574150 -0.905008 0.000511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498815 0.000000 3 C 2.477552 1.333701 0.000000 4 C 2.918059 2.477557 1.498822 0.000000 5 C 2.477553 2.873042 2.544722 1.498811 0.000000 6 C 1.498814 2.544722 2.873043 2.477552 1.333704 7 H 2.195903 1.093706 2.138446 3.494305 3.963027 8 H 3.494300 2.138448 1.093705 2.195905 3.511239 9 H 3.494298 3.963030 3.511249 2.195906 1.093707 10 H 2.195906 3.511245 3.963029 3.494298 2.138446 11 O 4.127083 3.569382 2.371436 1.209024 2.371440 12 O 1.209009 2.371423 3.569366 4.127068 3.569368 6 7 8 9 10 6 C 0.000000 7 H 3.511242 0.000000 8 H 3.963027 2.531875 0.000000 9 H 2.138444 5.054623 4.374798 0.000000 10 H 1.093706 4.374796 5.054620 2.531859 0.000000 11 O 3.569387 4.501218 2.598191 2.598215 4.501222 12 O 2.371423 2.598189 4.501205 4.501202 2.598196 11 12 11 O 0.000000 12 O 5.336092 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 -1.459031 0.000000 0.000015 2 6 0 -0.666853 -1.272361 0.000016 3 6 0 0.666849 -1.272361 -0.000015 4 6 0 1.459028 0.000006 -0.000018 5 6 0 0.666849 1.272361 -0.000019 6 6 0 -0.666856 1.272361 0.000018 7 1 0 -1.265937 -2.187397 0.000026 8 1 0 1.265937 -2.187392 -0.000032 9 1 0 1.265923 2.187405 -0.000047 10 1 0 -1.265936 2.187399 0.000046 11 8 0 2.668052 -0.000004 0.000019 12 8 0 -2.668040 -0.000003 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2103117 1.6482542 1.2521449 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.757169062407 -0.000000777250 0.000028480545 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.260169322074 -2.404413535681 0.000029583554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.260161142850 -2.404413852988 -0.000028801806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.757163290556 0.000012250665 -0.000033936202 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.260161122211 2.404414332174 -0.000036846668 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.260174392214 2.404413328597 0.000034799039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.392274890675 -4.133580770639 0.000048813613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.392274669039 -4.133572597830 -0.000060490946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.392248537699 4.133596626107 -0.000088645506 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 28 - 28 -2.392272514009 4.133585338954 0.000086844163 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 O11 Shell 11 SP 6 bf 29 - 32 5.041888139009 -0.000007377272 0.000036795831 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -5.041864698459 -0.000005006439 -0.000030069842 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.1395293040 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= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Benzoquinone PM6 for MO.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=894535. 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) = -0.436314720816E-01 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9981 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 36 NOA= 20 NOB= 20 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=876927. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 39. LinEq1: Iter= 0 NonCon= 39 RMS=4.17D-01 Max=5.57D+00 NDo= 39 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 39 RMS=5.63D-02 Max=3.57D-01 NDo= 39 LinEq1: Iter= 2 NonCon= 39 RMS=1.30D-02 Max=1.06D-01 NDo= 39 LinEq1: Iter= 3 NonCon= 39 RMS=2.60D-03 Max=2.08D-02 NDo= 39 LinEq1: Iter= 4 NonCon= 39 RMS=3.16D-04 Max=1.99D-03 NDo= 39 LinEq1: Iter= 5 NonCon= 39 RMS=2.13D-05 Max=1.42D-04 NDo= 39 LinEq1: Iter= 6 NonCon= 39 RMS=2.03D-06 Max=1.14D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 22 RMS=2.68D-07 Max=1.75D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 3 RMS=2.57D-08 Max=1.18D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=1.71D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19970 -1.19563 -1.10727 -1.00744 -0.91465 Alpha occ. eigenvalues -- -0.82558 -0.80345 -0.64819 -0.64788 -0.63229 Alpha occ. eigenvalues -- -0.59186 -0.57916 -0.56141 -0.54185 -0.52517 Alpha occ. eigenvalues -- -0.52072 -0.43350 -0.43238 -0.40966 -0.38929 Alpha virt. eigenvalues -- -0.07678 -0.01140 0.00810 0.05271 0.07195 Alpha virt. eigenvalues -- 0.08861 0.09887 0.11753 0.12829 0.14575 Alpha virt. eigenvalues -- 0.15988 0.17865 0.17956 0.18819 0.18860 Alpha virt. eigenvalues -- 0.18994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19970 -1.19563 -1.10727 -1.00744 -0.91465 1 1 C 1S 0.32850 0.34642 0.21253 0.00000 0.35691 2 1PX -0.23299 -0.20652 0.25524 0.00000 0.22175 3 1PY 0.00000 0.00000 0.00000 -0.20664 0.00000 4 1PZ -0.00001 -0.00001 0.00000 0.00000 0.00001 5 2 C 1S 0.06851 0.10522 0.37106 0.42403 0.23252 6 1PX -0.06877 -0.03085 0.11734 0.12420 -0.16663 7 1PY 0.03780 0.05785 0.08997 -0.04076 0.09155 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S -0.06815 0.10546 0.37105 0.42402 -0.23253 10 1PX -0.06866 0.03110 -0.11734 -0.12420 -0.16662 11 1PY -0.03760 0.05798 0.08997 -0.04076 -0.09154 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S -0.32728 0.34758 0.21251 0.00000 -0.35691 14 1PX -0.23225 0.20734 -0.25524 0.00000 0.22175 15 1PY 0.00000 0.00000 0.00000 -0.20664 0.00000 16 1PZ -0.00001 0.00001 0.00000 0.00000 0.00001 17 5 C 1S -0.06815 0.10546 0.37106 -0.42402 -0.23253 18 1PX -0.06866 0.03110 -0.11734 0.12420 -0.16663 19 1PY 0.03760 -0.05798 -0.08997 -0.04076 0.09155 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.06851 0.10521 0.37106 -0.42402 0.23253 22 1PX -0.06877 -0.03085 0.11734 -0.12420 -0.16663 23 1PY -0.03780 -0.05785 -0.08997 -0.04076 -0.09154 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.03404 0.03769 0.10192 0.17268 0.10831 26 8 H 1S -0.03391 0.03781 0.10191 0.17267 -0.10831 27 9 H 1S -0.03391 0.03781 0.10192 -0.17267 -0.10831 28 10 H 1S 0.03404 0.03769 0.10192 -0.17267 0.10831 29 11 O 1S -0.50464 0.49528 -0.22320 0.00000 0.32391 30 1PX 0.24227 -0.24268 -0.00164 0.00000 0.12096 31 1PY 0.00000 0.00000 0.00000 -0.06248 0.00000 32 1PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 33 12 O 1S 0.50639 0.49349 -0.22319 0.00000 -0.32390 34 1PX 0.24312 0.24183 0.00165 0.00000 0.12097 35 1PY 0.00000 0.00000 0.00000 -0.06249 0.00000 36 1PZ 0.00001 0.00001 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.82558 -0.80345 -0.64819 -0.64788 -0.63229 1 1 C 1S -0.00001 0.30702 -0.06882 -0.00001 0.18051 2 1PX 0.00000 0.10623 0.16901 0.00001 -0.09364 3 1PY 0.34689 0.00001 -0.00002 0.38585 0.00000 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 5 2 C 1S -0.29522 -0.16884 -0.02224 0.02063 -0.20141 6 1PX 0.21970 -0.17219 0.21020 0.31795 0.13311 7 1PY 0.00534 0.26305 0.24580 -0.14800 0.16755 8 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 9 3 C 1S 0.29524 -0.16882 -0.02224 0.02062 0.20141 10 1PX 0.21969 0.17221 -0.21020 -0.31796 0.13311 11 1PY -0.00536 0.26305 0.24580 -0.14799 -0.16756 12 1PZ 0.00000 0.00000 0.00001 0.00001 -0.00001 13 4 C 1S -0.00001 0.30703 -0.06883 0.00000 -0.18051 14 1PX 0.00000 -0.10622 -0.16902 -0.00001 -0.09364 15 1PY -0.34689 -0.00001 -0.00003 0.38585 0.00001 16 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 17 5 C 1S -0.29522 -0.16884 -0.02224 -0.02062 0.20141 18 1PX -0.21969 0.17220 -0.21024 0.31793 0.13311 19 1PY -0.00535 -0.26306 -0.24578 -0.14802 0.16755 20 1PZ 0.00000 0.00000 0.00001 -0.00001 -0.00002 21 6 C 1S 0.29523 -0.16883 -0.02224 -0.02063 -0.20141 22 1PX -0.21969 -0.17221 0.21024 -0.31793 0.13310 23 1PY 0.00535 -0.26306 -0.24578 -0.14802 -0.16755 24 1PZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 25 7 H 1S -0.20001 -0.14748 -0.21291 -0.02534 -0.23963 26 8 H 1S 0.20002 -0.14747 -0.21291 -0.02535 0.23963 27 9 H 1S -0.20001 -0.14749 -0.21291 0.02532 0.23963 28 10 H 1S 0.20001 -0.14748 -0.21291 0.02532 -0.23963 29 11 O 1S 0.00000 -0.24987 0.27636 0.00002 0.22800 30 1PX 0.00000 -0.18386 0.29910 0.00002 0.34510 31 1PY -0.16955 0.00000 -0.00002 0.32092 0.00000 32 1PZ 0.00000 -0.00001 0.00002 0.00000 0.00000 33 12 O 1S 0.00001 -0.24987 0.27635 0.00002 -0.22801 34 1PX -0.00001 0.18386 -0.29909 -0.00002 0.34511 35 1PY 0.16956 0.00001 -0.00002 0.32094 0.00000 36 1PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.59186 -0.57916 -0.56141 -0.54185 -0.52517 1 1 C 1S 0.00001 0.00000 0.00000 -0.13339 -0.05014 2 1PX -0.00002 0.00000 -0.00001 -0.31847 -0.24106 3 1PY 0.00000 -0.12563 0.00000 -0.00001 0.00002 4 1PZ 0.40483 0.00000 -0.40416 -0.00001 0.00001 5 2 C 1S -0.00001 0.03648 0.00000 0.00718 -0.02018 6 1PX 0.00001 0.23523 0.00001 -0.02673 0.33546 7 1PY 0.00001 0.33984 -0.00001 -0.26344 -0.01050 8 1PZ 0.23828 -0.00001 -0.06818 -0.00001 -0.00001 9 3 C 1S 0.00001 0.03648 0.00000 -0.00718 -0.02019 10 1PX 0.00001 -0.23522 -0.00001 -0.02672 -0.33547 11 1PY 0.00000 0.33983 0.00000 0.26344 -0.01046 12 1PZ 0.23827 0.00000 0.06824 -0.00001 0.00001 13 4 C 1S 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1PX 0.00000 0.00000 -0.30269 1.29046 35 1PY -0.00314 0.00000 0.00000 0.00000 1.88049 36 1PZ 0.00000 0.08588 -0.00001 0.00000 0.00000 36 36 1PZ 1.39514 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10472 2 1PX 0.00000 0.83881 3 1PY 0.00000 0.00000 0.88880 4 1PZ 0.00000 0.00000 0.00000 0.65849 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.14158 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02313 7 1PY 0.00000 1.09429 8 1PZ 0.00000 0.00000 0.97319 9 3 C 1S 0.00000 0.00000 0.00000 1.14158 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02312 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.09429 12 1PZ 0.00000 0.97319 13 4 C 1S 0.00000 0.00000 1.10473 14 1PX 0.00000 0.00000 0.00000 0.83881 15 1PY 0.00000 0.00000 0.00000 0.00000 0.88880 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.65848 17 5 C 1S 0.00000 1.14158 18 1PX 0.00000 0.00000 1.02312 19 1PY 0.00000 0.00000 0.00000 1.09429 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97319 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.14158 22 1PX 0.00000 1.02312 23 1PY 0.00000 0.00000 1.09429 24 1PZ 0.00000 0.00000 0.00000 0.97319 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.81228 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.81228 27 9 H 1S 0.00000 0.81228 28 10 H 1S 0.00000 0.00000 0.81228 29 11 O 1S 0.00000 0.00000 0.00000 1.85418 30 1PX 0.00000 0.00000 0.00000 0.00000 1.29045 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.88050 32 1PZ 0.00000 1.39514 33 12 O 1S 0.00000 0.00000 1.85417 34 1PX 0.00000 0.00000 0.00000 1.29046 35 1PY 0.00000 0.00000 0.00000 0.00000 1.88049 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 1PZ 1.39514 Gross orbital populations: 1 1 1 C 1S 1.10472 2 1PX 0.83881 3 1PY 0.88880 4 1PZ 0.65849 5 2 C 1S 1.14158 6 1PX 1.02313 7 1PY 1.09429 8 1PZ 0.97319 9 3 C 1S 1.14158 10 1PX 1.02312 11 1PY 1.09429 12 1PZ 0.97319 13 4 C 1S 1.10473 14 1PX 0.83881 15 1PY 0.88880 16 1PZ 0.65848 17 5 C 1S 1.14158 18 1PX 1.02312 19 1PY 1.09429 20 1PZ 0.97319 21 6 C 1S 1.14158 22 1PX 1.02312 23 1PY 1.09429 24 1PZ 0.97319 25 7 H 1S 0.81228 26 8 H 1S 0.81228 27 9 H 1S 0.81228 28 10 H 1S 0.81228 29 11 O 1S 1.85418 30 1PX 1.29045 31 1PY 1.88050 32 1PZ 1.39514 33 12 O 1S 1.85417 34 1PX 1.29046 35 1PY 1.88049 36 1PZ 1.39514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.490823 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.232186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.232176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.490828 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.232180 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.232179 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.812279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.812280 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.812279 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.812279 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.420257 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.420254 Mulliken charges: 1 1 C 0.509177 2 C -0.232186 3 C -0.232176 4 C 0.509172 5 C -0.232180 6 C -0.232179 7 H 0.187721 8 H 0.187720 9 H 0.187721 10 H 0.187721 11 O -0.420257 12 O -0.420254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509177 2 C -0.044464 3 C -0.044455 4 C 0.509172 5 C -0.044459 6 C -0.044458 11 O -0.420257 12 O -0.420254 APT charges: 1 1 C 1.180765 2 C -0.439324 3 C -0.439302 4 C 1.180753 5 C -0.439319 6 C -0.439312 7 H 0.213033 8 H 0.213031 9 H 0.213033 10 H 0.213032 11 O -0.728186 12 O -0.728185 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.180765 2 C -0.226291 3 C -0.226271 4 C 1.180753 5 C -0.226286 6 C -0.226279 11 O -0.728186 12 O -0.728185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 N-N= 1.931395293040D+02 E-N=-3.355709877064D+02 KE=-2.286117453983D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.199696 -0.938691 2 O -1.195629 -0.943448 3 O -1.107273 -1.011897 4 O -1.007442 -0.957629 5 O -0.914647 -0.803837 6 O -0.825580 -0.755154 7 O -0.803455 -0.697237 8 O -0.648190 -0.532624 9 O -0.647881 -0.496873 10 O -0.632290 -0.545528 11 O -0.591855 -0.436978 12 O -0.579165 -0.518797 13 O -0.561409 -0.374785 14 O -0.541850 -0.410620 15 O -0.525172 -0.377580 16 O -0.520723 -0.412079 17 O -0.433497 -0.388146 18 O -0.432381 -0.340641 19 O -0.409655 -0.229875 20 O -0.389289 -0.258167 21 V -0.076778 -0.252412 22 V -0.011399 -0.258584 23 V 0.008098 -0.184631 24 V 0.052706 -0.190572 25 V 0.071950 -0.210759 26 V 0.088606 -0.208762 27 V 0.098873 -0.166186 28 V 0.117527 -0.142992 29 V 0.128293 -0.076579 30 V 0.145752 -0.029399 31 V 0.159877 -0.152325 32 V 0.178651 -0.235210 33 V 0.179559 -0.094597 34 V 0.188190 -0.239410 35 V 0.188605 -0.223030 36 V 0.189938 -0.227290 Total kinetic energy from orbitals=-2.286117453983D+01 Exact polarizability: 122.727 0.000 44.224 0.000 0.000 10.485 Approx polarizability: 96.469 0.000 29.559 0.000 0.000 6.892 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 --- -7.9247 -1.9756 -0.0052 -0.0025 -0.0016 4.2100 Low frequencies --- 38.1020 192.6699 326.8865 Diagonal vibrational polarizability: 9.1612827 12.8839552 290.4290688 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 -- 38.1019 192.6698 326.8865 Red. masses -- 7.2709 4.2656 2.6780 Frc consts -- 0.0062 0.0933 0.1686 IR Inten -- 15.2885 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.00 2 6 0.00 0.00 0.22 0.00 0.00 -0.21 0.00 0.00 0.19 3 6 0.00 0.00 0.22 0.00 0.00 0.21 0.00 0.00 -0.19 4 6 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 0.00 5 6 0.00 0.00 0.22 0.00 0.00 0.21 0.00 0.00 0.19 6 6 0.00 0.00 0.22 0.00 0.00 -0.21 0.00 0.00 -0.19 7 1 0.00 0.00 0.36 0.00 0.00 -0.43 0.00 0.00 0.46 8 1 0.00 0.00 0.36 0.00 0.00 0.43 0.00 0.00 -0.46 9 1 0.00 0.00 0.36 0.00 0.00 0.43 0.00 0.00 0.46 10 1 0.00 0.00 0.36 0.00 0.00 -0.43 0.00 0.00 -0.46 11 8 0.00 0.00 -0.37 0.00 0.00 -0.17 0.00 0.00 0.00 12 8 0.00 0.00 -0.37 0.00 0.00 0.17 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 389.7959 422.0512 451.2147 Red. masses -- 11.5547 11.5539 5.4676 Frc consts -- 1.0344 1.2126 0.6559 IR Inten -- 39.0845 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 -0.39 0.00 0.00 0.00 -0.24 0.00 2 6 0.02 0.23 0.00 -0.02 0.22 0.00 0.02 -0.19 0.00 3 6 -0.02 0.23 0.00 0.02 0.22 0.00 0.02 0.19 0.00 4 6 0.00 0.17 0.00 0.39 0.00 0.00 0.00 0.24 0.00 5 6 0.02 0.23 0.00 0.02 -0.22 0.00 -0.02 0.19 0.00 6 6 -0.02 0.23 0.00 -0.02 -0.22 0.00 -0.02 -0.19 0.00 7 1 0.00 0.24 0.00 0.19 0.08 0.00 0.23 -0.32 0.00 8 1 0.00 0.24 0.00 -0.19 0.08 0.00 0.23 0.32 0.00 9 1 0.00 0.24 0.00 -0.19 -0.08 0.00 -0.23 0.32 0.00 10 1 0.00 0.24 0.00 0.19 -0.08 0.00 -0.23 -0.32 0.00 11 8 0.00 -0.50 0.00 0.41 0.00 0.00 0.00 -0.23 0.00 12 8 0.00 -0.50 0.00 -0.41 0.00 0.00 0.00 0.23 0.00 7 8 9 A A A Frequencies -- 495.6588 582.5548 716.7247 Red. masses -- 2.3440 7.2604 3.1681 Frc consts -- 0.3393 1.4517 0.9588 IR Inten -- 0.3091 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.04 0.00 0.00 0.00 0.29 2 6 0.00 0.00 -0.02 0.31 0.15 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 -0.02 0.31 -0.15 0.00 0.00 0.00 0.07 4 6 0.00 0.00 0.23 0.00 -0.04 0.00 0.00 0.00 -0.29 5 6 0.00 0.00 -0.02 -0.31 -0.15 0.00 0.00 0.00 0.07 6 6 0.00 0.00 -0.02 -0.31 0.15 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 -0.47 0.31 0.14 0.00 0.00 0.00 -0.45 8 1 0.00 0.00 -0.47 0.31 -0.14 0.00 0.00 0.00 0.45 9 1 0.00 0.00 -0.47 -0.31 -0.14 0.00 0.00 0.00 0.45 10 1 0.00 0.00 -0.47 -0.31 0.14 0.00 0.00 0.00 -0.45 11 8 0.00 0.00 -0.08 0.00 -0.18 0.00 0.00 0.00 0.07 12 8 0.00 0.00 -0.08 0.00 0.18 0.00 0.00 0.00 -0.07 10 11 12 A A A Frequencies -- 753.0419 800.0582 881.3987 Red. masses -- 7.3465 1.2323 8.2818 Frc consts -- 2.4545 0.4647 3.7907 IR Inten -- 5.7796 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 2 6 0.24 0.16 0.00 0.00 0.00 -0.07 0.04 0.35 0.00 3 6 0.24 -0.16 0.00 0.00 0.00 -0.07 -0.04 0.35 0.00 4 6 -0.20 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 5 6 0.24 0.16 0.00 0.00 0.00 0.07 -0.04 -0.35 0.00 6 6 0.24 -0.16 0.00 0.00 0.00 0.07 0.04 -0.35 0.00 7 1 0.33 0.08 0.00 0.00 0.00 0.49 0.17 0.25 0.00 8 1 0.33 -0.08 0.00 0.00 0.00 0.49 -0.17 0.25 0.00 9 1 0.33 0.08 0.00 0.00 0.00 -0.49 -0.17 -0.25 0.00 10 1 0.33 -0.08 0.00 0.00 0.00 -0.49 0.17 -0.25 0.00 11 8 -0.25 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 12 8 -0.25 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 13 14 15 A A A Frequencies -- 920.7695 934.5286 978.1733 Red. masses -- 2.4931 1.8309 1.4242 Frc consts -- 1.2453 0.9421 0.8029 IR Inten -- 23.8864 226.9365 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 2 6 -0.03 0.17 0.00 0.00 0.00 -0.09 0.00 0.00 -0.10 3 6 -0.03 -0.17 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 4 6 0.05 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 5 6 -0.03 0.17 0.00 0.00 0.00 -0.09 0.00 0.00 -0.10 6 6 -0.03 -0.17 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 7 1 -0.32 0.34 0.00 0.00 0.00 0.48 0.00 0.00 0.49 8 1 -0.32 -0.34 0.00 0.00 0.00 0.48 0.00 0.00 -0.49 9 1 -0.32 0.34 0.00 0.00 0.00 0.48 0.00 0.00 0.49 10 1 -0.32 -0.34 0.00 0.00 0.00 0.48 0.00 0.00 -0.49 11 8 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 8 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1004.3171 1091.4622 1179.2485 Red. masses -- 1.7114 1.5087 1.0160 Frc consts -- 1.0171 1.0589 0.8324 IR Inten -- 0.0000 108.2799 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 -0.11 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.12 0.01 0.07 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 -0.12 -0.01 0.07 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.07 0.00 -0.11 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.12 0.01 0.07 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.12 -0.01 0.07 0.00 -0.01 -0.01 0.00 7 1 0.00 0.00 -0.48 0.43 -0.22 0.00 -0.42 0.28 0.00 8 1 0.00 0.00 0.48 -0.43 -0.22 0.00 0.42 0.28 0.00 9 1 0.00 0.00 0.48 0.43 -0.22 0.00 0.42 -0.28 0.00 10 1 0.00 0.00 -0.48 -0.43 -0.22 0.00 -0.42 -0.28 0.00 11 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1195.0434 1290.0969 1303.7690 Red. masses -- 2.7675 1.8169 1.5731 Frc consts -- 2.3287 1.7816 1.5754 IR Inten -- 0.0000 0.0000 56.9292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 2 6 0.01 -0.09 0.00 0.07 -0.11 0.00 0.07 -0.09 0.00 3 6 0.01 0.09 0.00 0.07 0.11 0.00 0.07 0.09 0.00 4 6 0.00 -0.25 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 5 6 -0.01 0.09 0.00 -0.07 0.11 0.00 0.07 -0.09 0.00 6 6 -0.01 -0.09 0.00 -0.07 -0.11 0.00 0.07 0.09 0.00 7 1 0.36 -0.28 0.00 -0.42 0.24 0.00 -0.42 0.25 0.00 8 1 0.36 0.28 0.00 -0.42 -0.24 0.00 -0.42 -0.25 0.00 9 1 -0.36 0.28 0.00 0.42 -0.24 0.00 -0.42 0.25 0.00 10 1 -0.36 -0.28 0.00 0.42 0.24 0.00 -0.42 -0.25 0.00 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 22 23 24 A A A Frequencies -- 1320.1910 1788.3250 1794.9883 Red. masses -- 2.4551 9.9197 12.6360 Frc consts -- 2.5211 18.6914 23.9874 IR Inten -- 130.4929 18.8242 776.9559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.00 0.00 0.05 0.00 0.57 0.00 0.00 2 6 -0.02 -0.08 0.00 0.45 -0.05 0.00 -0.03 0.02 0.00 3 6 0.02 -0.08 0.00 -0.45 -0.05 0.00 -0.04 -0.02 0.00 4 6 0.00 0.23 0.00 0.00 0.05 0.00 0.57 0.00 0.00 5 6 -0.02 -0.08 0.00 0.45 -0.05 0.00 -0.04 0.02 0.00 6 6 0.02 -0.08 0.00 -0.45 -0.05 0.00 -0.03 -0.02 0.00 7 1 0.36 -0.30 0.00 0.11 0.19 0.00 0.07 -0.09 0.00 8 1 -0.36 -0.30 0.00 -0.11 0.19 0.00 0.07 0.09 0.00 9 1 0.36 -0.30 0.00 0.11 0.19 0.00 0.07 -0.09 0.00 10 1 -0.36 -0.30 0.00 -0.11 0.19 0.00 0.07 0.09 0.00 11 8 0.00 -0.01 0.00 0.00 0.02 0.00 -0.38 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.02 0.00 -0.38 0.00 0.00 25 26 27 A A A Frequencies -- 1796.6217 1814.0886 2727.5719 Red. masses -- 9.9305 12.5634 1.0695 Frc consts -- 18.8857 24.3598 4.6877 IR Inten -- 0.0399 0.0023 0.0551 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.52 0.00 0.00 0.00 0.01 0.00 2 6 -0.42 0.05 0.00 0.18 0.01 0.00 0.02 0.03 0.00 3 6 0.42 0.05 0.00 -0.18 0.01 0.00 0.02 -0.03 0.00 4 6 -0.20 0.00 0.00 -0.52 0.00 0.00 0.00 -0.01 0.00 5 6 0.42 -0.05 0.00 -0.18 -0.01 0.00 -0.02 -0.03 0.00 6 6 -0.42 -0.05 0.00 0.18 -0.01 0.00 -0.02 0.03 0.00 7 1 -0.04 -0.22 0.00 0.10 0.04 0.00 -0.27 -0.41 0.00 8 1 0.04 -0.22 0.00 -0.10 0.04 0.00 -0.27 0.41 0.00 9 1 0.04 0.22 0.00 -0.10 -0.04 0.00 0.28 0.42 0.00 10 1 -0.04 0.22 0.00 0.10 -0.04 0.00 0.28 -0.42 0.00 11 8 0.08 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 12 8 -0.09 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 2727.6919 2739.7874 2744.3990 Red. masses -- 1.0709 1.0771 1.0809 Frc consts -- 4.6943 4.7638 4.7968 IR Inten -- 203.9110 374.3676 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 3 6 -0.02 0.03 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 6 6 -0.02 0.03 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 7 1 0.28 0.42 0.00 0.27 0.42 0.00 0.28 0.42 0.00 8 1 0.28 -0.42 0.00 -0.27 0.42 0.00 -0.28 0.42 0.00 9 1 0.27 0.41 0.00 0.27 0.42 0.00 -0.27 -0.42 0.00 10 1 0.27 -0.41 0.00 -0.27 0.42 0.00 0.27 -0.42 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Molecular mass: 108.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 346.378741094.941041441.31978 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25006 0.07910 0.06009 Rotational constants (GHZ): 5.21031 1.64825 1.25214 Zero-point vibrational energy 211746.4 (Joules/Mol) 50.60860 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.82 277.21 470.32 560.83 607.24 (Kelvin) 649.20 713.14 838.17 1031.21 1083.46 1151.10 1268.13 1324.78 1344.58 1407.37 1444.99 1570.37 1696.67 1719.40 1856.16 1875.83 1899.46 2573.00 2582.58 2584.93 2610.07 3924.36 3924.54 3941.94 3948.57 Zero-point correction= 0.080650 (Hartree/Particle) Thermal correction to Energy= 0.087179 Thermal correction to Enthalpy= 0.088123 Thermal correction to Gibbs Free Energy= 0.049169 Sum of electronic and zero-point Energies= 0.037018 Sum of electronic and thermal Energies= 0.043548 Sum of electronic and thermal Enthalpies= 0.044492 Sum of electronic and thermal Free Energies= 0.005538 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.706 23.679 81.986 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.948 Rotational 0.889 2.981 27.794 Vibrational 52.928 17.718 14.244 Vibration 1 0.594 1.982 5.355 Vibration 2 0.635 1.850 2.202 Vibration 3 0.711 1.622 1.275 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.810 1.358 0.792 Vibration 7 0.851 1.260 0.669 Vibration 8 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.241951D-22 -22.616273 -52.075893 Total V=0 0.302026D+15 14.480044 33.341533 Vib (Bot) 0.207162D-35 -35.683689 -82.164730 Vib (Bot) 1 0.543105D+01 0.734883 1.692132 Vib (Bot) 2 0.103776D+01 0.016097 0.037064 Vib (Bot) 3 0.572684D+00 -0.242085 -0.557421 Vib (Bot) 4 0.460644D+00 -0.336634 -0.775129 Vib (Bot) 5 0.415385D+00 -0.381549 -0.878549 Vib (Bot) 6 0.379682D+00 -0.420580 -0.968421 Vib (Bot) 7 0.332861D+00 -0.477738 -1.100032 Vib (Bot) 8 0.260906D+00 -0.583516 -1.343595 Vib (V=0) 0.258600D+02 1.412628 3.252696 Vib (V=0) 1 0.595401D+01 0.774810 1.784065 Vib (V=0) 2 0.165193D+01 0.217992 0.501945 Vib (V=0) 3 0.126024D+01 0.100454 0.231303 Vib (V=0) 4 0.117985D+01 0.071826 0.165386 Vib (V=0) 5 0.115003D+01 0.060711 0.139792 Vib (V=0) 6 0.112782D+01 0.052240 0.120287 Vib (V=0) 7 0.110066D+01 0.041654 0.095913 Vib (V=0) 8 0.106398D+01 0.026933 0.062015 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441284D+08 7.644718 17.602614 Rotational 0.264666D+06 5.422698 12.486223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008342 -0.000015606 -0.000001156 2 6 0.000130624 0.000045916 -0.000000492 3 6 0.000023413 -0.000131010 -0.000000364 4 6 0.000023356 0.000030542 0.000002542 5 6 -0.000132255 -0.000045939 -0.000000813 6 6 -0.000024173 0.000138649 0.000000236 7 1 0.000012353 0.000019063 0.000000255 8 1 -0.000009883 -0.000020414 0.000000125 9 1 -0.000011442 -0.000019149 0.000000500 10 1 0.000010441 0.000019844 -0.000000408 11 8 -0.000015105 -0.000024015 -0.000001263 12 8 0.000001012 0.000002119 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138649 RMS 0.000047416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122524 RMS 0.000035658 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 --- 0.00079 0.00447 0.01232 0.02135 0.02164 Eigenvalues --- 0.02283 0.02878 0.03750 0.03951 0.10031 Eigenvalues --- 0.10055 0.10333 0.10449 0.12661 0.14043 Eigenvalues --- 0.14427 0.16356 0.16411 0.25510 0.25893 Eigenvalues --- 0.26379 0.27297 0.31815 0.35021 0.35905 Eigenvalues --- 0.39179 0.66661 0.77222 0.89211 0.89613 Angle between quadratic step and forces= 30.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015207 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83235 0.00008 0.00000 0.00021 0.00021 2.83256 R2 2.83235 0.00008 0.00000 0.00021 0.00021 2.83256 R3 2.28470 0.00000 0.00000 -0.00002 -0.00002 2.28468 R4 2.52033 -0.00012 0.00000 -0.00016 -0.00016 2.52017 R5 2.06680 -0.00001 0.00000 -0.00006 -0.00006 2.06675 R6 2.83236 0.00008 0.00000 0.00020 0.00020 2.83256 R7 2.06680 -0.00001 0.00000 -0.00006 -0.00006 2.06675 R8 2.83234 0.00008 0.00000 0.00022 0.00022 2.83256 R9 2.28472 -0.00003 0.00000 -0.00005 -0.00005 2.28468 R10 2.52034 -0.00012 0.00000 -0.00016 -0.00016 2.52017 R11 2.06681 -0.00001 0.00000 -0.00006 -0.00006 2.06675 R12 2.06680 -0.00001 0.00000 -0.00006 -0.00006 2.06675 A1 2.02784 0.00004 0.00000 0.00022 0.00022 2.02806 A2 2.12767 -0.00002 0.00000 -0.00011 -0.00011 2.12756 A3 2.12767 -0.00002 0.00000 -0.00011 -0.00011 2.12756 A4 2.12767 -0.00002 0.00000 -0.00011 -0.00011 2.12756 A5 2.00504 0.00003 0.00000 0.00014 0.00014 2.00517 A6 2.15048 -0.00001 0.00000 -0.00003 -0.00003 2.15045 A7 2.12767 -0.00002 0.00000 -0.00011 -0.00011 2.12756 A8 2.15048 -0.00001 0.00000 -0.00003 -0.00003 2.15045 A9 2.00503 0.00003 0.00000 0.00014 0.00014 2.00517 A10 2.02784 0.00005 0.00000 0.00022 0.00022 2.02806 A11 2.12766 -0.00002 0.00000 -0.00010 -0.00010 2.12756 A12 2.12768 -0.00002 0.00000 -0.00012 -0.00012 2.12756 A13 2.12767 -0.00002 0.00000 -0.00011 -0.00011 2.12756 A14 2.00505 0.00003 0.00000 0.00013 0.00013 2.00517 A15 2.15047 -0.00001 0.00000 -0.00002 -0.00002 2.15045 A16 2.12767 -0.00002 0.00000 -0.00011 -0.00011 2.12756 A17 2.00504 0.00003 0.00000 0.00013 0.00013 2.00517 A18 2.15047 -0.00001 0.00000 -0.00002 -0.00002 2.15045 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D6 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D7 -3.14153 0.00000 0.00000 -0.00006 -0.00006 3.14159 D8 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D9 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D10 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D16 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 -3.14157 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D19 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D20 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D21 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D22 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D23 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D24 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-8.265418D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4988 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4988 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.209 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3337 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4988 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0937 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4988 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.209 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3337 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.0937 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1869 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9065 -DE/DX = 0.0 ! ! A3 A(6,1,12) 121.9066 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9066 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.8802 -DE/DX = 0.0 ! ! A6 A(3,2,7) 123.2132 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9065 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.2135 -DE/DX = 0.0 ! ! A9 A(4,3,8) 114.88 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.1867 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.906 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.9073 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9067 -DE/DX = 0.0 ! ! A14 A(4,5,9) 114.8807 -DE/DX = 0.0 ! ! A15 A(6,5,9) 123.2126 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9065 -DE/DX = 0.0 ! ! A17 A(1,6,10) 114.8805 -DE/DX = 0.0 ! ! A18 A(5,6,10) 123.213 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -180.0007 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -180.0033 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0021 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0016 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0036 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.0032 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0016 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0015 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9963 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 179.999 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -0.0032 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0019 -DE/DX = 0.0 ! ! D18 D(3,4,5,9) -179.9985 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.996 -DE/DX = 0.0 ! ! D20 D(11,4,5,9) 0.0036 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0022 -DE/DX = 0.0 ! ! D22 D(4,5,6,10) 179.9983 -DE/DX = 0.0 ! ! D23 D(9,5,6,1) 179.9982 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) -0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H4O2|ESC14|16-Nov-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.0304098838,0.1419928375,0.000084482|C,1.52839 80565,0.1917774196,0.0005425152|C,2.1953120405,1.3467600965,0.00000739 33|C,1.4895715026,2.6690295246,-0.0010517676|C,-0.0084124194,2.6192410 041,-0.0015107534|C,-0.6753271365,1.464255668,-0.000968613|H,2.0212467 44,-0.7845895392,0.0013235514|H,3.2873001116,1.408010911,0.0003084942| H,-0.501272806,3.5956036179,-0.0023090253|H,-1.7673172141,1.4030154297 ,-0.0012589492|O,2.0941498529,3.7160369957,-0.0014714214|O,-0.57414980 58,-0.9050075554,0.0005105837||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.0436315|RMSD=8.648e-010|RMSF=4.742e-005|ZeroPoint=0.0806499|Thermal= 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 12:31:11 2016.