Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\dioxazole min b3lyp.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; ------------------- dioxazole min b3lyp ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18316 0. 0.00007 C -1.00538 -0.67274 0.00014 C -1.00538 0.67275 0.00014 H 1.7602 0. 0.93378 H 1.76151 0. -0.93237 O 0.30755 1.16665 -0.00019 O 0.30755 -1.16665 -0.00019 H -1.73844 -1.45011 -0.00022 H -1.73844 1.45012 -0.00023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 estimate D2E/DX2 ! ! R2 R(1,5) 1.0972 estimate D2E/DX2 ! ! R3 R(1,6) 1.4587 estimate D2E/DX2 ! ! R4 R(1,7) 1.4587 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,7) 1.4028 estimate D2E/DX2 ! ! R7 R(2,8) 1.0685 estimate D2E/DX2 ! ! R8 R(3,6) 1.4028 estimate D2E/DX2 ! ! R9 R(3,9) 1.0685 estimate D2E/DX2 ! ! A1 A(4,1,5) 116.4743 estimate D2E/DX2 ! ! A2 A(4,1,6) 108.4047 estimate D2E/DX2 ! ! A3 A(4,1,7) 108.4047 estimate D2E/DX2 ! ! A4 A(5,1,6) 108.4362 estimate D2E/DX2 ! ! A5 A(5,1,7) 108.4362 estimate D2E/DX2 ! ! A6 A(6,1,7) 106.2208 estimate D2E/DX2 ! ! A7 A(3,2,7) 110.6153 estimate D2E/DX2 ! ! A8 A(3,2,8) 136.6805 estimate D2E/DX2 ! ! A9 A(7,2,8) 112.7042 estimate D2E/DX2 ! ! A10 A(2,3,6) 110.6153 estimate D2E/DX2 ! ! A11 A(2,3,9) 136.6804 estimate D2E/DX2 ! ! A12 A(6,3,9) 112.7043 estimate D2E/DX2 ! ! A13 A(1,6,3) 106.2743 estimate D2E/DX2 ! ! A14 A(1,7,2) 106.2743 estimate D2E/DX2 ! ! D1 D(4,1,6,3) -116.2869 estimate D2E/DX2 ! ! D2 D(5,1,6,3) 116.4001 estimate D2E/DX2 ! ! D3 D(7,1,6,3) 0.0305 estimate D2E/DX2 ! ! D4 D(4,1,7,2) 116.2868 estimate D2E/DX2 ! ! D5 D(5,1,7,2) -116.4001 estimate D2E/DX2 ! ! D6 D(6,1,7,2) -0.0306 estimate D2E/DX2 ! ! D7 D(7,2,3,6) -0.0001 estimate D2E/DX2 ! ! D8 D(7,2,3,9) 179.9573 estimate D2E/DX2 ! ! D9 D(8,2,3,6) -179.9581 estimate D2E/DX2 ! ! D10 D(8,2,3,9) -0.0007 estimate D2E/DX2 ! ! D11 D(3,2,7,1) 0.0197 estimate D2E/DX2 ! ! D12 D(8,2,7,1) 179.9884 estimate D2E/DX2 ! ! D13 D(2,3,6,1) -0.0195 estimate D2E/DX2 ! ! D14 D(9,3,6,1) -179.9878 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183162 -0.000001 0.000074 2 6 0 -1.005384 -0.672744 0.000135 3 6 0 -1.005383 0.672746 0.000135 4 1 0 1.760195 -0.000002 0.933775 5 1 0 1.761513 0.000000 -0.932370 6 8 0 0.307551 1.166645 -0.000188 7 8 0 0.307550 -1.166645 -0.000190 8 1 0 -1.738442 -1.450114 -0.000221 9 1 0 -1.738440 1.450116 -0.000230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289611 0.000000 3 C 2.289611 1.345490 0.000000 4 H 1.097618 2.995445 2.995446 0.000000 5 H 1.097243 2.996309 2.996309 1.866145 0.000000 6 O 1.458684 2.259901 1.402759 2.084113 2.084234 7 O 1.458683 1.402759 2.259901 2.084112 2.084233 8 H 3.261686 1.068493 2.245865 3.900722 3.901463 9 H 3.261686 2.245864 1.068493 3.900725 3.901460 6 7 8 9 6 O 0.000000 7 O 2.333290 0.000000 8 H 3.321674 2.065536 0.000000 9 H 2.065535 3.321673 2.900230 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -1.183162 -0.000003 0.000074 2 6 0 1.005382 0.672748 0.000135 3 6 0 1.005385 -0.672742 0.000135 4 1 0 -1.760195 -0.000004 0.933775 5 1 0 -1.761513 -0.000006 -0.932370 6 8 0 -0.307547 -1.166646 -0.000188 7 8 0 -0.307554 1.166644 -0.000190 8 1 0 1.738437 1.450120 -0.000221 9 1 0 1.738445 -1.450110 -0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6865270 8.3678105 4.3920987 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.235851951913 -0.000005506442 0.000140138112 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 1.899896242184 1.271308754303 0.000255411406 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 1.899903102685 -1.271298860225 0.000255411406 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 H4 Shell 4 S 6 bf 13 - 13 -3.326286291550 -0.000007369379 1.764579318113 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 H5 Shell 5 S 6 bf 14 - 14 -3.328776950581 -0.000011157402 -1.761923656141 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 O6 Shell 6 SP 6 bf 15 - 18 -0.581179375843 -2.204641246029 -0.000354970135 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 O7 Shell 7 SP 6 bf 19 - 22 -0.581192660379 2.204637842553 -0.000358749587 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 H8 Shell 8 S 6 bf 23 - 23 3.285170046168 2.740329925567 -0.000417331098 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 24 - 24 3.285185128001 -2.740310496793 -0.000434338633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1057143366 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. 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) = -0.880312216254E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9942 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18433 -1.07438 -0.98205 -0.88871 -0.81685 Alpha occ. eigenvalues -- -0.66274 -0.63581 -0.58504 -0.58044 -0.50996 Alpha occ. eigenvalues -- -0.49670 -0.47089 -0.46543 -0.32460 Alpha virt. eigenvalues -- 0.02397 0.04732 0.06924 0.09753 0.14995 Alpha virt. eigenvalues -- 0.16278 0.17402 0.18072 0.19873 0.20035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18433 -1.07438 -0.98205 -0.88871 -0.81685 1 1 C 1S 0.32601 0.00000 -0.42058 0.48792 0.00000 2 1PX 0.19674 0.00000 0.02634 -0.12653 0.00000 3 1PY 0.00000 -0.24418 0.00000 0.00000 0.29851 4 1PZ -0.00002 0.00000 0.00005 0.00002 0.00000 5 2 C 1S 0.30236 -0.15641 0.46776 0.20715 -0.35744 6 1PX -0.18271 0.14626 0.06714 0.16010 -0.01302 7 1PY -0.07669 -0.11882 -0.13135 -0.21946 -0.26194 8 1PZ -0.00004 0.00004 -0.00004 0.00005 0.00005 9 3 C 1S 0.30236 0.15641 0.46776 0.20715 0.35744 10 1PX -0.18271 -0.14626 0.06714 0.16010 0.01302 11 1PY 0.07669 -0.11882 0.13135 0.21946 -0.26194 12 1PZ -0.00004 -0.00004 -0.00004 0.00005 -0.00005 13 4 H 1S 0.09984 0.00000 -0.19041 0.25348 0.00000 14 5 H 1S 0.09981 0.00000 -0.19055 0.25366 0.00000 15 6 O 1S 0.48034 0.62723 -0.15187 -0.36159 -0.13939 16 1PX 0.07059 0.06803 0.26712 -0.16020 0.40046 17 1PY 0.21673 0.09025 -0.05777 0.17373 -0.06488 18 1PZ 0.00006 0.00005 0.00000 0.00004 0.00002 19 7 O 1S 0.48034 -0.62723 -0.15187 -0.36159 0.13939 20 1PX 0.07059 -0.06803 0.26712 -0.16020 -0.40046 21 1PY -0.21673 0.09025 0.05777 -0.17373 -0.06489 22 1PZ 0.00006 -0.00005 0.00000 0.00004 -0.00002 23 8 H 1S 0.06459 -0.06344 0.19132 0.07324 -0.27367 24 9 H 1S 0.06459 0.06344 0.19132 0.07324 0.27367 6 7 8 9 10 O O O O O Eigenvalues -- -0.66274 -0.63581 -0.58504 -0.58044 -0.50996 1 1 C 1S -0.12189 0.00023 0.15386 0.00000 0.07277 2 1PX 0.32944 -0.00029 -0.33030 0.00000 0.40823 3 1PY 0.00000 0.00000 0.00000 0.37328 0.00000 4 1PZ 0.00070 0.59805 -0.00014 0.00000 0.00025 5 2 C 1S -0.10201 0.00011 -0.01678 0.19208 -0.04043 6 1PX -0.26813 0.00022 -0.32712 0.33124 0.09709 7 1PY -0.29009 0.00053 0.22267 0.13391 0.42778 8 1PZ 0.00030 0.21995 -0.00013 0.00001 -0.00059 9 3 C 1S -0.10201 0.00011 -0.01678 -0.19208 -0.04043 10 1PX -0.26814 0.00022 -0.32712 -0.33124 0.09710 11 1PY 0.29009 -0.00053 -0.22267 0.13391 -0.42778 12 1PZ 0.00030 0.21995 -0.00013 -0.00001 -0.00059 13 4 H 1S -0.18027 0.32948 0.20710 0.00000 -0.12864 14 5 H 1S -0.18135 -0.32872 0.20762 0.00000 -0.12941 15 6 O 1S -0.18841 0.00012 -0.17722 0.08005 -0.13996 16 1PX 0.04337 0.00007 0.44636 0.36617 0.00729 17 1PY 0.33251 -0.00049 0.02703 -0.12123 0.33852 18 1PZ 0.00049 0.40557 -0.00002 -0.00006 -0.00033 19 7 O 1S -0.18841 0.00012 -0.17722 -0.08005 -0.13996 20 1PX 0.04337 0.00006 0.44636 -0.36617 0.00729 21 1PY -0.33251 0.00049 -0.02703 -0.12123 -0.33853 22 1PZ 0.00049 0.40557 -0.00002 0.00006 -0.00032 23 8 H 1S -0.30203 0.00037 -0.04872 0.33257 0.26283 24 9 H 1S -0.30203 0.00037 -0.04872 -0.33257 0.26283 11 12 13 14 15 O O O O V Eigenvalues -- -0.49670 -0.47089 -0.46543 -0.32460 0.02397 1 1 C 1S 0.00000 -0.00002 0.00000 -0.00007 0.00000 2 1PX 0.00000 0.00038 0.00000 -0.00005 0.00000 3 1PY -0.23904 0.00000 -0.00015 0.00000 0.00006 4 1PZ 0.00000 -0.41926 -0.00001 -0.13221 0.00000 5 2 C 1S -0.07714 0.00004 -0.00005 -0.00006 0.00021 6 1PX 0.19896 0.00006 0.00008 0.00002 -0.00009 7 1PY 0.03525 0.00050 0.00006 -0.00011 0.00013 8 1PZ -0.00016 0.47703 0.20236 -0.47327 0.67753 9 3 C 1S 0.07714 0.00004 0.00005 -0.00006 -0.00021 10 1PX -0.19895 0.00006 -0.00008 0.00002 0.00009 11 1PY 0.03525 -0.00051 0.00007 0.00011 0.00013 12 1PZ 0.00016 0.47703 -0.20234 -0.47327 -0.67753 13 4 H 1S 0.00000 -0.30784 -0.00001 -0.16678 0.00000 14 5 H 1S 0.00000 0.30723 0.00001 0.16655 0.00000 15 6 O 1S -0.19803 -0.00012 -0.00011 0.00000 0.00002 16 1PX 0.13531 -0.00007 0.00014 -0.00012 0.00005 17 1PY 0.60009 0.00038 0.00068 0.00000 0.00003 18 1PZ 0.00067 0.29997 -0.67753 0.48938 0.20235 19 7 O 1S 0.19803 -0.00012 0.00011 0.00000 -0.00002 20 1PX -0.13532 -0.00007 -0.00014 -0.00012 -0.00005 21 1PY 0.60009 -0.00038 0.00068 0.00001 0.00003 22 1PZ -0.00067 0.29994 0.67754 0.48938 -0.20235 23 8 H 1S 0.08378 0.00025 0.00001 0.00002 -0.00016 24 9 H 1S -0.08378 0.00025 -0.00001 0.00002 0.00016 16 17 18 19 20 V V V V V Eigenvalues -- 0.04732 0.06924 0.09753 0.14995 0.16278 1 1 C 1S 0.00000 0.31478 0.27084 0.00000 0.00000 2 1PX 0.00000 0.45222 0.45105 0.00000 0.00000 3 1PY 0.66804 0.00000 0.00000 0.43589 -0.12344 4 1PZ 0.00000 -0.00036 -0.00033 0.00000 0.00000 5 2 C 1S 0.10331 0.14843 -0.12629 -0.32238 -0.43207 6 1PX -0.28644 -0.30095 0.35585 0.33615 -0.20759 7 1PY 0.16572 0.09372 -0.10700 -0.05558 0.45070 8 1PZ -0.00021 -0.00008 0.00003 0.00019 0.00006 9 3 C 1S -0.10331 0.14843 -0.12630 0.32238 0.43207 10 1PX 0.28644 -0.30095 0.35585 -0.33615 0.20758 11 1PY 0.16572 -0.09372 0.10700 -0.05558 0.45070 12 1PZ 0.00021 -0.00008 0.00002 -0.00019 -0.00007 13 4 H 1S 0.00000 -0.08619 0.06841 0.00000 0.00000 14 5 H 1S 0.00000 -0.08643 0.06836 0.00000 0.00000 15 6 O 1S 0.19792 -0.16539 0.02525 -0.03027 0.02514 16 1PX -0.02158 -0.15036 0.40152 -0.41744 0.08884 17 1PY 0.31900 -0.41148 -0.14670 0.00754 -0.07903 18 1PZ 0.00012 -0.00005 0.00009 -0.00001 0.00002 19 7 O 1S -0.19792 -0.16539 0.02525 0.03027 -0.02514 20 1PX 0.02157 -0.15037 0.40152 0.41744 -0.08884 21 1PY 0.31900 0.41148 0.14670 0.00754 -0.07903 22 1PZ -0.00012 -0.00005 0.00009 0.00001 -0.00002 23 8 H 1S -0.12360 -0.00960 -0.13969 0.09879 0.21143 24 9 H 1S 0.12360 -0.00960 -0.13969 -0.09879 -0.21143 21 22 23 24 V V V V Eigenvalues -- 0.17402 0.18072 0.19873 0.20035 1 1 C 1S -0.50709 -0.00320 0.00000 0.07311 2 1PX 0.38874 0.00304 0.00000 0.03505 3 1PY 0.00000 0.00000 0.05729 0.00000 4 1PZ -0.00456 0.67012 0.00000 -0.00012 5 2 C 1S -0.00075 -0.00004 -0.06039 -0.31074 6 1PX -0.06054 -0.00042 -0.30166 -0.16515 7 1PY 0.00452 0.00000 -0.40548 -0.30284 8 1PZ -0.00007 0.00879 0.00015 0.00010 9 3 C 1S -0.00075 -0.00004 0.06037 -0.31075 10 1PX -0.06054 -0.00042 0.30165 -0.16517 11 1PY -0.00452 0.00000 -0.40546 0.30286 12 1PZ -0.00007 0.00879 -0.00015 0.00011 13 4 H 1S 0.53648 -0.51562 0.00000 -0.02585 14 5 H 1S 0.52993 0.52232 0.00000 -0.02599 15 6 O 1S -0.03116 -0.00023 0.02844 -0.00184 16 1PX -0.07018 -0.00043 0.00121 0.08987 17 1PY -0.00998 -0.00016 0.06910 -0.05182 18 1PZ 0.00052 -0.07773 0.00004 0.00001 19 7 O 1S -0.03116 -0.00023 -0.02844 -0.00184 20 1PX -0.07018 -0.00043 -0.00120 0.08987 21 1PY 0.00998 0.00016 0.06910 0.05182 22 1PZ 0.00052 -0.07773 -0.00004 0.00001 23 8 H 1S 0.04316 0.00034 0.48346 0.51933 24 9 H 1S 0.04316 0.00034 -0.48343 0.51936 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13013 2 1PX -0.13989 0.87938 3 1PY 0.00000 0.00000 0.69041 4 1PZ 0.00010 0.00011 0.00000 1.10184 5 2 C 1S 0.01965 0.00205 0.04326 0.00000 1.12106 6 1PX -0.04054 0.00982 0.07297 -0.00001 0.13659 7 1PY 0.04782 0.02948 -0.01524 -0.00003 0.02737 8 1PZ 0.00000 0.00005 0.00004 -0.01178 0.00005 9 3 C 1S 0.01965 0.00205 -0.04326 0.00000 0.34077 10 1PX -0.04054 0.00982 -0.07297 -0.00001 0.01638 11 1PY -0.04782 -0.02948 -0.01524 0.00003 0.51348 12 1PZ 0.00000 0.00005 -0.00004 -0.01178 0.00013 13 4 H 1S 0.56177 -0.39592 0.00000 0.69592 0.02756 14 5 H 1S 0.56197 -0.39685 0.00000 -0.69523 0.02761 15 6 O 1S 0.05911 0.15117 -0.23510 -0.00008 0.01903 16 1PX -0.20716 -0.17795 0.41453 0.00012 0.01403 17 1PY 0.33597 0.51589 -0.46021 -0.00028 -0.06813 18 1PZ 0.00001 0.00003 -0.00017 0.10418 -0.00005 19 7 O 1S 0.05911 0.15117 0.23510 -0.00008 0.08954 20 1PX -0.20716 -0.17794 -0.41453 0.00012 0.38958 21 1PY -0.33597 -0.51589 -0.46021 0.00028 -0.17387 22 1PZ 0.00001 0.00003 0.00017 0.10418 0.00013 23 8 H 1S 0.04955 0.06473 0.07582 -0.00003 0.62071 24 9 H 1S 0.04955 0.06474 -0.07582 -0.00003 -0.03992 6 7 8 9 10 6 1PX 0.84543 7 1PY 0.10787 0.97986 8 1PZ -0.00005 0.00007 1.08174 9 3 C 1S 0.01638 -0.51348 0.00014 1.12106 10 1PX 0.16198 -0.04173 -0.00002 0.13659 0.84544 11 1PY 0.04173 -0.57225 -0.00010 -0.02737 -0.10787 12 1PZ -0.00002 0.00010 0.91795 0.00006 -0.00005 13 4 H 1S -0.04459 0.01029 0.00913 0.02756 -0.04459 14 5 H 1S -0.04466 0.01030 -0.00911 0.02761 -0.04465 15 6 O 1S 0.03943 -0.03299 0.00002 0.08954 -0.28324 16 1PX -0.04919 0.05082 0.00001 0.38957 -0.66098 17 1PY 0.02497 0.03682 0.00003 0.17387 -0.34815 18 1PZ 0.00005 -0.00005 -0.27284 0.00013 -0.00023 19 7 O 1S -0.28324 0.10413 -0.00008 0.01903 0.03943 20 1PX -0.66098 0.28752 -0.00014 0.01403 -0.04919 21 1PY 0.34814 0.00795 0.00013 0.06813 -0.02497 22 1PZ -0.00023 0.00011 0.27557 -0.00005 0.00005 23 8 H 1S 0.51264 0.53950 -0.00015 -0.03992 0.02819 24 9 H 1S 0.02819 0.03267 -0.00005 0.62071 0.51265 11 12 13 14 15 11 1PY 0.97986 12 1PZ -0.00007 1.08174 13 4 H 1S -0.01029 0.00913 0.86710 14 5 H 1S -0.01030 -0.00911 -0.05555 0.86708 15 6 O 1S -0.10413 -0.00008 0.00114 0.00113 1.85900 16 1PX -0.28753 -0.00014 -0.00135 -0.00137 -0.09533 17 1PY 0.00795 -0.00013 -0.04299 -0.04302 -0.25529 18 1PZ -0.00011 0.27557 -0.08073 0.08063 -0.00008 19 7 O 1S 0.03299 0.00002 0.00114 0.00113 0.02513 20 1PX -0.05082 0.00001 -0.00135 -0.00137 -0.05279 21 1PY 0.03682 -0.00004 0.04299 0.04302 0.00374 22 1PZ 0.00005 -0.27284 -0.08073 0.08063 0.00004 23 8 H 1S -0.03267 -0.00005 -0.00165 -0.00166 0.02526 24 9 H 1S -0.53950 -0.00015 -0.00165 -0.00166 -0.00830 16 17 18 19 20 16 1PX 1.24111 17 1PY 0.03591 1.38709 18 1PZ -0.00011 -0.00012 1.90602 19 7 O 1S -0.05279 -0.00374 0.00004 1.85900 20 1PX -0.02843 -0.03196 -0.00006 -0.09533 1.24111 21 1PY 0.03196 0.16156 -0.00006 0.25529 -0.03591 22 1PZ -0.00006 0.00006 0.06981 -0.00009 -0.00011 23 8 H 1S 0.06042 0.04978 0.00007 -0.00830 -0.01640 24 9 H 1S -0.01640 -0.03817 -0.00003 0.02526 0.06042 21 22 23 24 21 1PY 1.38709 22 1PZ 0.00012 1.90602 23 8 H 1S 0.03817 -0.00003 0.81071 24 9 H 1S -0.04978 0.00007 0.02455 0.81071 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13013 2 1PX 0.00000 0.87938 3 1PY 0.00000 0.00000 0.69041 4 1PZ 0.00000 0.00000 0.00000 1.10184 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12106 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84543 7 1PY 0.00000 0.97986 8 1PZ 0.00000 0.00000 1.08174 9 3 C 1S 0.00000 0.00000 0.00000 1.12106 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84544 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97986 12 1PZ 0.00000 1.08174 13 4 H 1S 0.00000 0.00000 0.86710 14 5 H 1S 0.00000 0.00000 0.00000 0.86708 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.85900 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.24111 17 1PY 0.00000 1.38709 18 1PZ 0.00000 0.00000 1.90602 19 7 O 1S 0.00000 0.00000 0.00000 1.85900 20 1PX 0.00000 0.00000 0.00000 0.00000 1.24111 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 1.38709 22 1PZ 0.00000 1.90602 23 8 H 1S 0.00000 0.00000 0.81071 24 9 H 1S 0.00000 0.00000 0.00000 0.81071 Gross orbital populations: 1 1 1 C 1S 1.13013 2 1PX 0.87938 3 1PY 0.69041 4 1PZ 1.10184 5 2 C 1S 1.12106 6 1PX 0.84543 7 1PY 0.97986 8 1PZ 1.08174 9 3 C 1S 1.12106 10 1PX 0.84544 11 1PY 0.97986 12 1PZ 1.08174 13 4 H 1S 0.86710 14 5 H 1S 0.86708 15 6 O 1S 1.85900 16 1PX 1.24111 17 1PY 1.38709 18 1PZ 1.90602 19 7 O 1S 1.85900 20 1PX 1.24111 21 1PY 1.38709 22 1PZ 1.90602 23 8 H 1S 0.81071 24 9 H 1S 0.81071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028093 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867097 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867082 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393228 7 O 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 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 O 6.393228 0.000000 0.000000 8 H 0.000000 0.810709 0.000000 9 H 0.000000 0.000000 0.810709 Mulliken charges: 1 1 C 0.198240 2 C -0.028093 3 C -0.028093 4 H 0.132903 5 H 0.132918 6 O -0.393228 7 O -0.393228 8 H 0.189291 9 H 0.189291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464060 2 C 0.161198 3 C 0.161198 6 O -0.393228 7 O -0.393228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3960 Y= 0.0000 Z= 0.0006 Tot= 0.3960 N-N= 1.171057143366D+02 E-N=-1.997931662289D+02 KE=-1.523847767259D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184332 -0.968135 2 O -1.074383 -0.819439 3 O -0.982046 -0.883919 4 O -0.888708 -0.756582 5 O -0.816848 -0.678234 6 O -0.662738 -0.555717 7 O -0.635807 -0.525243 8 O -0.585039 -0.417051 9 O -0.580442 -0.466706 10 O -0.509959 -0.395693 11 O -0.496699 -0.285045 12 O -0.470890 -0.400983 13 O -0.465428 -0.252233 14 O -0.324604 -0.214257 15 V 0.023968 -0.208769 16 V 0.047316 -0.141128 17 V 0.069237 -0.101627 18 V 0.097534 -0.085547 19 V 0.149953 -0.060791 20 V 0.162785 -0.154409 21 V 0.174019 -0.233432 22 V 0.180716 -0.205815 23 V 0.198733 -0.178653 24 V 0.200346 -0.206323 Total kinetic energy from orbitals=-1.523847767259D+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 0.000075126 0.000000299 0.000180868 2 6 -0.000152586 -0.000084974 -0.000033510 3 6 -0.000152630 0.000084495 -0.000033896 4 1 -0.000009774 0.000000033 -0.000024500 5 1 0.000023409 -0.000000023 -0.000111959 6 8 0.000086016 0.000014943 -0.000007992 7 8 0.000085422 -0.000015071 -0.000007880 8 1 0.000022635 0.000055207 0.000019281 9 1 0.000022382 -0.000054909 0.000019587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180868 RMS 0.000071608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124622 RMS 0.000042094 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01063 0.02022 0.02412 0.02643 0.07753 Eigenvalues --- 0.10077 0.11302 0.11675 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33947 0.33989 0.35166 Eigenvalues --- 0.36250 0.37421 0.37421 0.42895 0.44668 Eigenvalues --- 0.53530 RFO step: Lambda=-2.58692814D-07 EMin= 1.06251798D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022774 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07420 -0.00003 0.00000 -0.00008 -0.00008 2.07412 R2 2.07349 0.00011 0.00000 0.00032 0.00032 2.07380 R3 2.75651 0.00003 0.00000 0.00008 0.00008 2.75659 R4 2.75651 0.00003 0.00000 0.00008 0.00008 2.75659 R5 2.54261 0.00004 0.00000 0.00007 0.00007 2.54268 R6 2.65083 0.00012 0.00000 0.00028 0.00028 2.65111 R7 2.01916 -0.00006 0.00000 -0.00015 -0.00015 2.01901 R8 2.65083 0.00012 0.00000 0.00028 0.00028 2.65111 R9 2.01916 -0.00006 0.00000 -0.00015 -0.00015 2.01901 A1 2.03286 0.00002 0.00000 0.00020 0.00020 2.03306 A2 1.89202 0.00002 0.00000 0.00020 0.00020 1.89222 A3 1.89202 0.00002 0.00000 0.00020 0.00020 1.89222 A4 1.89257 -0.00001 0.00000 -0.00022 -0.00022 1.89235 A5 1.89257 -0.00001 0.00000 -0.00022 -0.00022 1.89235 A6 1.85390 -0.00003 0.00000 -0.00018 -0.00018 1.85372 A7 1.93060 -0.00003 0.00000 -0.00009 -0.00009 1.93051 A8 2.38552 -0.00001 0.00000 -0.00009 -0.00009 2.38543 A9 1.96706 0.00003 0.00000 0.00018 0.00018 1.96724 A10 1.93060 -0.00003 0.00000 -0.00009 -0.00009 1.93051 A11 2.38552 -0.00001 0.00000 -0.00009 -0.00009 2.38543 A12 1.96706 0.00003 0.00000 0.00018 0.00018 1.96724 A13 1.85484 0.00004 0.00000 0.00018 0.00018 1.85502 A14 1.85484 0.00004 0.00000 0.00018 0.00018 1.85502 D1 -2.02959 0.00000 0.00000 -0.00044 -0.00044 -2.03003 D2 2.03156 -0.00003 0.00000 -0.00067 -0.00067 2.03090 D3 0.00053 0.00001 0.00000 -0.00021 -0.00021 0.00033 D4 2.02959 0.00000 0.00000 0.00044 0.00044 2.03003 D5 -2.03156 0.00003 0.00000 0.00067 0.00067 -2.03090 D6 -0.00053 -0.00001 0.00000 0.00021 0.00021 -0.00033 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14085 0.00001 0.00000 0.00077 0.00077 -3.14157 D9 -3.14086 -0.00001 0.00000 -0.00076 -0.00076 3.14156 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 0.00034 0.00001 0.00000 -0.00013 -0.00013 0.00021 D12 3.14139 0.00002 0.00000 0.00044 0.00044 -3.14136 D13 -0.00034 -0.00001 0.00000 0.00013 0.00013 -0.00021 D14 -3.14138 -0.00002 0.00000 -0.00044 -0.00044 3.14137 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.293397D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0972 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4587 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4028 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0685 -DE/DX = -0.0001 ! ! R8 R(3,6) 1.4028 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0685 -DE/DX = -0.0001 ! ! A1 A(4,1,5) 116.4743 -DE/DX = 0.0 ! ! A2 A(4,1,6) 108.4047 -DE/DX = 0.0 ! ! A3 A(4,1,7) 108.4047 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4362 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4362 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.2208 -DE/DX = 0.0 ! ! A7 A(3,2,7) 110.6153 -DE/DX = 0.0 ! ! A8 A(3,2,8) 136.6805 -DE/DX = 0.0 ! ! A9 A(7,2,8) 112.7042 -DE/DX = 0.0 ! ! A10 A(2,3,6) 110.6153 -DE/DX = 0.0 ! ! A11 A(2,3,9) 136.6804 -DE/DX = 0.0 ! ! A12 A(6,3,9) 112.7043 -DE/DX = 0.0 ! ! A13 A(1,6,3) 106.2743 -DE/DX = 0.0 ! ! A14 A(1,7,2) 106.2743 -DE/DX = 0.0 ! ! D1 D(4,1,6,3) -116.2869 -DE/DX = 0.0 ! ! D2 D(5,1,6,3) 116.4001 -DE/DX = 0.0 ! ! D3 D(7,1,6,3) 0.0305 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) 116.2868 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) -116.4001 -DE/DX = 0.0 ! ! D6 D(6,1,7,2) -0.0306 -DE/DX = 0.0 ! ! D7 D(7,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(7,2,3,9) -180.0427 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 180.0419 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0007 -DE/DX = 0.0 ! ! D11 D(3,2,7,1) 0.0197 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) -180.0116 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -0.0195 -DE/DX = 0.0 ! ! D14 D(9,3,6,1) 180.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183162 -0.000001 0.000074 2 6 0 -1.005384 -0.672744 0.000135 3 6 0 -1.005383 0.672746 0.000135 4 1 0 1.760195 -0.000002 0.933775 5 1 0 1.761513 0.000000 -0.932370 6 8 0 0.307551 1.166645 -0.000188 7 8 0 0.307550 -1.166645 -0.000190 8 1 0 -1.738442 -1.450114 -0.000221 9 1 0 -1.738440 1.450116 -0.000230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289611 0.000000 3 C 2.289611 1.345490 0.000000 4 H 1.097618 2.995445 2.995446 0.000000 5 H 1.097243 2.996309 2.996309 1.866145 0.000000 6 O 1.458684 2.259901 1.402759 2.084113 2.084234 7 O 1.458683 1.402759 2.259901 2.084112 2.084233 8 H 3.261686 1.068493 2.245865 3.900722 3.901463 9 H 3.261686 2.245864 1.068493 3.900725 3.901460 6 7 8 9 6 O 0.000000 7 O 2.333290 0.000000 8 H 3.321674 2.065536 0.000000 9 H 2.065535 3.321673 2.900230 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -1.183162 -0.000003 0.000074 2 6 0 1.005382 0.672748 0.000135 3 6 0 1.005385 -0.672742 0.000135 4 1 0 -1.760195 -0.000004 0.933775 5 1 0 -1.761513 -0.000006 -0.932370 6 8 0 -0.307547 -1.166646 -0.000188 7 8 0 -0.307554 1.166644 -0.000190 8 1 0 1.738437 1.450120 -0.000221 9 1 0 1.738445 -1.450110 -0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6865270 8.3678105 4.3920987 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C3H4O2|AS6115|22-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||dioxazole min b3lyp||0,1|C,1.183162,-0.000001,0.000074|C,-1.0 05384,-0.672744,0.000135|C,-1.005383,0.672746,0.000135|H,1.760195,-0.0 00002,0.933775|H,1.761513,0.,-0.93237|O,0.307551,1.166645,-0.000188|O, 0.30755,-1.166645,-0.00019|H,-1.738442,-1.450114,-0.000221|H,-1.73844, 1.450116,-0.00023||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880312|RM SD=7.374e-009|RMSF=7.161e-005|Dipole=-0.1557983,0.0000001,0.0002303|PG =C01 [X(C3H4O2)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:37:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\dioxazole min b3lyp.chk" ------------------- dioxazole min b3lyp ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.183162,-0.000001,0.000074 C,0,-1.005384,-0.672744,0.000135 C,0,-1.005383,0.672746,0.000135 H,0,1.760195,-0.000002,0.933775 H,0,1.761513,0.,-0.93237 O,0,0.307551,1.166645,-0.000188 O,0,0.30755,-1.166645,-0.00019 H,0,-1.738442,-1.450114,-0.000221 H,0,-1.73844,1.450116,-0.00023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4587 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4028 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0685 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4028 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0685 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.4743 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 108.4047 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 108.4047 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.4362 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 108.4362 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.2208 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 110.6153 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 136.6805 calculate D2E/DX2 analytically ! ! A9 A(7,2,8) 112.7042 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 110.6153 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 136.6804 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 112.7043 calculate D2E/DX2 analytically ! ! A13 A(1,6,3) 106.2743 calculate D2E/DX2 analytically ! ! A14 A(1,7,2) 106.2743 calculate D2E/DX2 analytically ! ! D1 D(4,1,6,3) -116.2869 calculate D2E/DX2 analytically ! ! D2 D(5,1,6,3) 116.4001 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,3) 0.0305 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,2) 116.2868 calculate D2E/DX2 analytically ! ! D5 D(5,1,7,2) -116.4001 calculate D2E/DX2 analytically ! ! D6 D(6,1,7,2) -0.0306 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,6) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,9) 179.9573 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -179.9581 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.0007 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,1) 0.0197 calculate D2E/DX2 analytically ! ! D12 D(8,2,7,1) 179.9884 calculate D2E/DX2 analytically ! ! D13 D(2,3,6,1) -0.0195 calculate D2E/DX2 analytically ! ! D14 D(9,3,6,1) -179.9878 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 1.183162 -0.000001 0.000074 2 6 0 -1.005384 -0.672744 0.000135 3 6 0 -1.005383 0.672746 0.000135 4 1 0 1.760195 -0.000002 0.933775 5 1 0 1.761513 0.000000 -0.932370 6 8 0 0.307551 1.166645 -0.000188 7 8 0 0.307550 -1.166645 -0.000190 8 1 0 -1.738442 -1.450114 -0.000221 9 1 0 -1.738440 1.450116 -0.000230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289611 0.000000 3 C 2.289611 1.345490 0.000000 4 H 1.097618 2.995445 2.995446 0.000000 5 H 1.097243 2.996309 2.996309 1.866145 0.000000 6 O 1.458684 2.259901 1.402759 2.084113 2.084234 7 O 1.458683 1.402759 2.259901 2.084112 2.084233 8 H 3.261686 1.068493 2.245865 3.900722 3.901463 9 H 3.261686 2.245864 1.068493 3.900725 3.901460 6 7 8 9 6 O 0.000000 7 O 2.333290 0.000000 8 H 3.321674 2.065536 0.000000 9 H 2.065535 3.321673 2.900230 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 -1.183162 -0.000003 0.000074 2 6 0 1.005382 0.672748 0.000135 3 6 0 1.005385 -0.672742 0.000135 4 1 0 -1.760195 -0.000004 0.933775 5 1 0 -1.761513 -0.000006 -0.932370 6 8 0 -0.307547 -1.166646 -0.000188 7 8 0 -0.307554 1.166644 -0.000190 8 1 0 1.738437 1.450120 -0.000221 9 1 0 1.738445 -1.450110 -0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6865270 8.3678105 4.3920987 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.235851951913 -0.000005506442 0.000140138112 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 1.899896242184 1.271308754303 0.000255411406 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 1.899903102685 -1.271298860225 0.000255411406 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 H4 Shell 4 S 6 bf 13 - 13 -3.326286291550 -0.000007369379 1.764579318113 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 H5 Shell 5 S 6 bf 14 - 14 -3.328776950581 -0.000011157402 -1.761923656141 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 O6 Shell 6 SP 6 bf 15 - 18 -0.581179375843 -2.204641246029 -0.000354970135 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 O7 Shell 7 SP 6 bf 19 - 22 -0.581192660379 2.204637842553 -0.000358749587 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 H8 Shell 8 S 6 bf 23 - 23 3.285170046168 2.740329925567 -0.000417331098 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 24 - 24 3.285185128001 -2.740310496792 -0.000434338633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1057143366 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\dioxazole min b3lyp.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=888130. 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) = -0.880312216256E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.06D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.42D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.17D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.35D-10 Max=4.35D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18433 -1.07438 -0.98205 -0.88871 -0.81685 Alpha occ. eigenvalues -- -0.66274 -0.63581 -0.58504 -0.58044 -0.50996 Alpha occ. eigenvalues -- -0.49670 -0.47089 -0.46543 -0.32460 Alpha virt. eigenvalues -- 0.02397 0.04732 0.06924 0.09753 0.14995 Alpha virt. eigenvalues -- 0.16278 0.17402 0.18072 0.19873 0.20035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18433 -1.07438 -0.98205 -0.88871 -0.81685 1 1 C 1S 0.32601 0.00000 -0.42058 0.48792 0.00000 2 1PX 0.19674 0.00000 0.02634 -0.12653 0.00000 3 1PY 0.00000 -0.24418 0.00000 0.00000 0.29851 4 1PZ -0.00002 0.00000 0.00005 0.00002 0.00000 5 2 C 1S 0.30236 -0.15641 0.46776 0.20715 -0.35744 6 1PX -0.18271 0.14626 0.06714 0.16010 -0.01302 7 1PY -0.07669 -0.11882 -0.13135 -0.21946 -0.26194 8 1PZ -0.00004 0.00004 -0.00004 0.00005 0.00005 9 3 C 1S 0.30236 0.15641 0.46776 0.20715 0.35744 10 1PX -0.18271 -0.14626 0.06714 0.16010 0.01302 11 1PY 0.07669 -0.11882 0.13135 0.21946 -0.26194 12 1PZ -0.00004 -0.00004 -0.00004 0.00005 -0.00005 13 4 H 1S 0.09984 0.00000 -0.19041 0.25348 0.00000 14 5 H 1S 0.09981 0.00000 -0.19055 0.25366 0.00000 15 6 O 1S 0.48034 0.62723 -0.15187 -0.36159 -0.13939 16 1PX 0.07059 0.06803 0.26712 -0.16020 0.40046 17 1PY 0.21673 0.09025 -0.05777 0.17373 -0.06488 18 1PZ 0.00006 0.00005 0.00000 0.00004 0.00002 19 7 O 1S 0.48034 -0.62723 -0.15187 -0.36159 0.13939 20 1PX 0.07059 -0.06803 0.26712 -0.16020 -0.40046 21 1PY -0.21673 0.09025 0.05777 -0.17373 -0.06489 22 1PZ 0.00006 -0.00005 0.00000 0.00004 -0.00002 23 8 H 1S 0.06459 -0.06344 0.19132 0.07324 -0.27367 24 9 H 1S 0.06459 0.06344 0.19132 0.07324 0.27367 6 7 8 9 10 O O O O O Eigenvalues -- -0.66274 -0.63581 -0.58504 -0.58044 -0.50996 1 1 C 1S -0.12189 0.00023 0.15386 0.00000 0.07277 2 1PX 0.32944 -0.00029 -0.33030 0.00000 0.40823 3 1PY 0.00000 0.00000 0.00000 0.37328 0.00000 4 1PZ 0.00070 0.59805 -0.00014 0.00000 0.00025 5 2 C 1S -0.10201 0.00011 -0.01678 0.19208 -0.04043 6 1PX -0.26813 0.00022 -0.32712 0.33124 0.09709 7 1PY -0.29009 0.00053 0.22267 0.13391 0.42778 8 1PZ 0.00030 0.21995 -0.00013 0.00001 -0.00059 9 3 C 1S -0.10201 0.00011 -0.01678 -0.19208 -0.04043 10 1PX -0.26814 0.00022 -0.32712 -0.33124 0.09710 11 1PY 0.29009 -0.00053 -0.22267 0.13391 -0.42778 12 1PZ 0.00030 0.21995 -0.00013 -0.00001 -0.00059 13 4 H 1S -0.18027 0.32948 0.20710 0.00000 -0.12864 14 5 H 1S -0.18135 -0.32872 0.20762 0.00000 -0.12941 15 6 O 1S -0.18841 0.00012 -0.17722 0.08005 -0.13996 16 1PX 0.04337 0.00007 0.44636 0.36617 0.00729 17 1PY 0.33251 -0.00049 0.02703 -0.12123 0.33852 18 1PZ 0.00049 0.40557 -0.00002 -0.00006 -0.00033 19 7 O 1S -0.18841 0.00012 -0.17722 -0.08005 -0.13996 20 1PX 0.04337 0.00006 0.44636 -0.36617 0.00729 21 1PY -0.33251 0.00049 -0.02703 -0.12123 -0.33853 22 1PZ 0.00049 0.40557 -0.00002 0.00006 -0.00032 23 8 H 1S -0.30203 0.00037 -0.04872 0.33257 0.26283 24 9 H 1S -0.30203 0.00037 -0.04872 -0.33257 0.26283 11 12 13 14 15 O O O O V Eigenvalues -- -0.49670 -0.47089 -0.46543 -0.32460 0.02397 1 1 C 1S 0.00000 -0.00002 0.00000 -0.00007 0.00000 2 1PX 0.00000 0.00038 0.00000 -0.00005 0.00000 3 1PY -0.23904 0.00000 -0.00015 0.00000 0.00006 4 1PZ 0.00000 -0.41926 -0.00001 -0.13221 0.00000 5 2 C 1S -0.07714 0.00004 -0.00005 -0.00006 0.00021 6 1PX 0.19896 0.00006 0.00008 0.00002 -0.00009 7 1PY 0.03525 0.00050 0.00006 -0.00011 0.00013 8 1PZ -0.00016 0.47703 0.20236 -0.47327 0.67753 9 3 C 1S 0.07714 0.00004 0.00005 -0.00006 -0.00021 10 1PX -0.19895 0.00006 -0.00008 0.00002 0.00009 11 1PY 0.03525 -0.00051 0.00007 0.00011 0.00013 12 1PZ 0.00016 0.47703 -0.20234 -0.47327 -0.67753 13 4 H 1S 0.00000 -0.30784 -0.00001 -0.16678 0.00000 14 5 H 1S 0.00000 0.30723 0.00001 0.16655 0.00000 15 6 O 1S -0.19803 -0.00012 -0.00011 0.00000 0.00002 16 1PX 0.13531 -0.00007 0.00014 -0.00012 0.00005 17 1PY 0.60009 0.00038 0.00068 0.00000 0.00003 18 1PZ 0.00067 0.29997 -0.67753 0.48938 0.20235 19 7 O 1S 0.19803 -0.00012 0.00011 0.00000 -0.00002 20 1PX -0.13532 -0.00007 -0.00014 -0.00012 -0.00005 21 1PY 0.60009 -0.00038 0.00068 0.00001 0.00003 22 1PZ -0.00067 0.29994 0.67754 0.48938 -0.20235 23 8 H 1S 0.08378 0.00025 0.00001 0.00002 -0.00016 24 9 H 1S -0.08378 0.00025 -0.00001 0.00002 0.00016 16 17 18 19 20 V V V V V Eigenvalues -- 0.04732 0.06924 0.09753 0.14995 0.16278 1 1 C 1S 0.00000 0.31478 0.27084 0.00000 0.00000 2 1PX 0.00000 0.45222 0.45105 0.00000 0.00000 3 1PY 0.66804 0.00000 0.00000 0.43589 -0.12344 4 1PZ 0.00000 -0.00036 -0.00033 0.00000 0.00000 5 2 C 1S 0.10331 0.14843 -0.12629 -0.32238 -0.43207 6 1PX -0.28644 -0.30095 0.35585 0.33615 -0.20759 7 1PY 0.16572 0.09372 -0.10700 -0.05558 0.45070 8 1PZ -0.00021 -0.00008 0.00003 0.00019 0.00006 9 3 C 1S -0.10331 0.14843 -0.12630 0.32238 0.43207 10 1PX 0.28644 -0.30095 0.35585 -0.33615 0.20758 11 1PY 0.16572 -0.09372 0.10700 -0.05558 0.45070 12 1PZ 0.00021 -0.00008 0.00002 -0.00019 -0.00007 13 4 H 1S 0.00000 -0.08619 0.06841 0.00000 0.00000 14 5 H 1S 0.00000 -0.08643 0.06836 0.00000 0.00000 15 6 O 1S 0.19792 -0.16539 0.02525 -0.03027 0.02514 16 1PX -0.02158 -0.15036 0.40152 -0.41744 0.08884 17 1PY 0.31900 -0.41148 -0.14670 0.00754 -0.07903 18 1PZ 0.00012 -0.00005 0.00009 -0.00001 0.00002 19 7 O 1S -0.19792 -0.16539 0.02525 0.03027 -0.02514 20 1PX 0.02157 -0.15037 0.40152 0.41744 -0.08884 21 1PY 0.31900 0.41148 0.14670 0.00754 -0.07903 22 1PZ -0.00012 -0.00005 0.00009 0.00001 -0.00002 23 8 H 1S -0.12360 -0.00960 -0.13969 0.09879 0.21143 24 9 H 1S 0.12360 -0.00960 -0.13969 -0.09879 -0.21143 21 22 23 24 V V V V Eigenvalues -- 0.17402 0.18072 0.19873 0.20035 1 1 C 1S -0.50709 -0.00320 0.00000 0.07311 2 1PX 0.38874 0.00304 0.00000 0.03505 3 1PY 0.00000 0.00000 0.05729 0.00000 4 1PZ -0.00456 0.67012 0.00000 -0.00012 5 2 C 1S -0.00075 -0.00004 -0.06039 -0.31074 6 1PX -0.06054 -0.00042 -0.30166 -0.16515 7 1PY 0.00452 0.00000 -0.40548 -0.30284 8 1PZ -0.00007 0.00879 0.00015 0.00010 9 3 C 1S -0.00075 -0.00004 0.06037 -0.31075 10 1PX -0.06054 -0.00042 0.30165 -0.16517 11 1PY -0.00452 0.00000 -0.40546 0.30286 12 1PZ -0.00007 0.00879 -0.00015 0.00011 13 4 H 1S 0.53648 -0.51562 0.00000 -0.02585 14 5 H 1S 0.52993 0.52232 0.00000 -0.02599 15 6 O 1S -0.03116 -0.00023 0.02844 -0.00184 16 1PX -0.07018 -0.00043 0.00121 0.08987 17 1PY -0.00998 -0.00016 0.06910 -0.05182 18 1PZ 0.00052 -0.07773 0.00004 0.00001 19 7 O 1S -0.03116 -0.00023 -0.02844 -0.00184 20 1PX -0.07018 -0.00043 -0.00120 0.08987 21 1PY 0.00998 0.00016 0.06910 0.05182 22 1PZ 0.00052 -0.07773 -0.00004 0.00001 23 8 H 1S 0.04316 0.00034 0.48346 0.51933 24 9 H 1S 0.04316 0.00034 -0.48343 0.51936 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13013 2 1PX -0.13989 0.87938 3 1PY 0.00000 0.00000 0.69041 4 1PZ 0.00010 0.00011 0.00000 1.10184 5 2 C 1S 0.01965 0.00205 0.04326 0.00000 1.12106 6 1PX -0.04054 0.00982 0.07297 -0.00001 0.13659 7 1PY 0.04782 0.02948 -0.01524 -0.00003 0.02737 8 1PZ 0.00000 0.00005 0.00004 -0.01178 0.00005 9 3 C 1S 0.01965 0.00205 -0.04326 0.00000 0.34077 10 1PX -0.04054 0.00982 -0.07297 -0.00001 0.01638 11 1PY -0.04782 -0.02948 -0.01524 0.00003 0.51348 12 1PZ 0.00000 0.00005 -0.00004 -0.01178 0.00013 13 4 H 1S 0.56177 -0.39592 0.00000 0.69592 0.02756 14 5 H 1S 0.56197 -0.39685 0.00000 -0.69523 0.02761 15 6 O 1S 0.05911 0.15117 -0.23510 -0.00008 0.01903 16 1PX -0.20716 -0.17795 0.41453 0.00012 0.01403 17 1PY 0.33597 0.51589 -0.46021 -0.00028 -0.06813 18 1PZ 0.00001 0.00003 -0.00017 0.10418 -0.00005 19 7 O 1S 0.05911 0.15117 0.23510 -0.00008 0.08954 20 1PX -0.20716 -0.17794 -0.41453 0.00012 0.38958 21 1PY -0.33597 -0.51589 -0.46021 0.00028 -0.17387 22 1PZ 0.00001 0.00003 0.00017 0.10418 0.00013 23 8 H 1S 0.04955 0.06473 0.07582 -0.00003 0.62071 24 9 H 1S 0.04955 0.06474 -0.07582 -0.00003 -0.03992 6 7 8 9 10 6 1PX 0.84543 7 1PY 0.10787 0.97986 8 1PZ -0.00005 0.00007 1.08174 9 3 C 1S 0.01638 -0.51348 0.00014 1.12106 10 1PX 0.16198 -0.04173 -0.00002 0.13659 0.84544 11 1PY 0.04173 -0.57225 -0.00010 -0.02737 -0.10787 12 1PZ -0.00002 0.00010 0.91795 0.00006 -0.00005 13 4 H 1S -0.04459 0.01029 0.00913 0.02756 -0.04459 14 5 H 1S -0.04466 0.01030 -0.00911 0.02761 -0.04465 15 6 O 1S 0.03943 -0.03299 0.00002 0.08954 -0.28324 16 1PX -0.04919 0.05082 0.00001 0.38957 -0.66098 17 1PY 0.02497 0.03682 0.00003 0.17387 -0.34815 18 1PZ 0.00005 -0.00005 -0.27284 0.00013 -0.00023 19 7 O 1S -0.28324 0.10413 -0.00008 0.01903 0.03943 20 1PX -0.66098 0.28752 -0.00014 0.01403 -0.04919 21 1PY 0.34814 0.00795 0.00013 0.06813 -0.02497 22 1PZ -0.00023 0.00011 0.27557 -0.00005 0.00005 23 8 H 1S 0.51264 0.53950 -0.00015 -0.03992 0.02819 24 9 H 1S 0.02819 0.03267 -0.00005 0.62071 0.51265 11 12 13 14 15 11 1PY 0.97986 12 1PZ -0.00007 1.08174 13 4 H 1S -0.01029 0.00913 0.86710 14 5 H 1S -0.01030 -0.00911 -0.05555 0.86708 15 6 O 1S -0.10413 -0.00008 0.00114 0.00113 1.85900 16 1PX -0.28753 -0.00014 -0.00135 -0.00137 -0.09533 17 1PY 0.00795 -0.00013 -0.04299 -0.04302 -0.25529 18 1PZ -0.00011 0.27557 -0.08073 0.08063 -0.00008 19 7 O 1S 0.03299 0.00002 0.00114 0.00113 0.02513 20 1PX -0.05082 0.00001 -0.00135 -0.00137 -0.05279 21 1PY 0.03682 -0.00004 0.04299 0.04302 0.00374 22 1PZ 0.00005 -0.27284 -0.08073 0.08063 0.00004 23 8 H 1S -0.03267 -0.00005 -0.00165 -0.00166 0.02526 24 9 H 1S -0.53950 -0.00015 -0.00165 -0.00166 -0.00830 16 17 18 19 20 16 1PX 1.24111 17 1PY 0.03591 1.38709 18 1PZ -0.00011 -0.00012 1.90602 19 7 O 1S -0.05279 -0.00374 0.00004 1.85900 20 1PX -0.02843 -0.03196 -0.00006 -0.09533 1.24111 21 1PY 0.03196 0.16156 -0.00006 0.25529 -0.03591 22 1PZ -0.00006 0.00006 0.06981 -0.00009 -0.00011 23 8 H 1S 0.06042 0.04978 0.00007 -0.00830 -0.01640 24 9 H 1S -0.01640 -0.03817 -0.00003 0.02526 0.06042 21 22 23 24 21 1PY 1.38709 22 1PZ 0.00012 1.90602 23 8 H 1S 0.03817 -0.00003 0.81071 24 9 H 1S -0.04978 0.00007 0.02455 0.81071 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13013 2 1PX 0.00000 0.87938 3 1PY 0.00000 0.00000 0.69041 4 1PZ 0.00000 0.00000 0.00000 1.10184 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12106 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84543 7 1PY 0.00000 0.97986 8 1PZ 0.00000 0.00000 1.08174 9 3 C 1S 0.00000 0.00000 0.00000 1.12106 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84544 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97986 12 1PZ 0.00000 1.08174 13 4 H 1S 0.00000 0.00000 0.86710 14 5 H 1S 0.00000 0.00000 0.00000 0.86708 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.85900 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.24111 17 1PY 0.00000 1.38709 18 1PZ 0.00000 0.00000 1.90602 19 7 O 1S 0.00000 0.00000 0.00000 1.85900 20 1PX 0.00000 0.00000 0.00000 0.00000 1.24111 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 1.38709 22 1PZ 0.00000 1.90602 23 8 H 1S 0.00000 0.00000 0.81071 24 9 H 1S 0.00000 0.00000 0.00000 0.81071 Gross orbital populations: 1 1 1 C 1S 1.13013 2 1PX 0.87938 3 1PY 0.69041 4 1PZ 1.10184 5 2 C 1S 1.12106 6 1PX 0.84543 7 1PY 0.97986 8 1PZ 1.08174 9 3 C 1S 1.12106 10 1PX 0.84544 11 1PY 0.97986 12 1PZ 1.08174 13 4 H 1S 0.86710 14 5 H 1S 0.86708 15 6 O 1S 1.85900 16 1PX 1.24111 17 1PY 1.38709 18 1PZ 1.90602 19 7 O 1S 1.85900 20 1PX 1.24111 21 1PY 1.38709 22 1PZ 1.90602 23 8 H 1S 0.81071 24 9 H 1S 0.81071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801760 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028093 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867097 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867082 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393228 7 O 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 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 O 6.393228 0.000000 0.000000 8 H 0.000000 0.810709 0.000000 9 H 0.000000 0.000000 0.810709 Mulliken charges: 1 1 C 0.198240 2 C -0.028093 3 C -0.028093 4 H 0.132903 5 H 0.132918 6 O -0.393228 7 O -0.393228 8 H 0.189291 9 H 0.189291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464060 2 C 0.161198 3 C 0.161198 6 O -0.393228 7 O -0.393228 APT charges: 1 1 C 0.360908 2 C 0.081373 3 C 0.081374 4 H 0.093992 5 H 0.094080 6 O -0.592727 7 O -0.592727 8 H 0.236866 9 H 0.236865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.548980 2 C 0.318239 3 C 0.318239 6 O -0.592727 7 O -0.592727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3960 Y= 0.0000 Z= 0.0006 Tot= 0.3960 N-N= 1.171057143366D+02 E-N=-1.997931662349D+02 KE=-1.523847767177D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184332 -0.968135 2 O -1.074383 -0.819439 3 O -0.982046 -0.883919 4 O -0.888708 -0.756582 5 O -0.816848 -0.678234 6 O -0.662738 -0.555717 7 O -0.635807 -0.525243 8 O -0.585039 -0.417051 9 O -0.580442 -0.466706 10 O -0.509959 -0.395693 11 O -0.496699 -0.285045 12 O -0.470890 -0.400983 13 O -0.465428 -0.252233 14 O -0.324604 -0.214257 15 V 0.023968 -0.208769 16 V 0.047316 -0.141128 17 V 0.069237 -0.101627 18 V 0.097534 -0.085547 19 V 0.149953 -0.060791 20 V 0.162785 -0.154409 21 V 0.174019 -0.233432 22 V 0.180716 -0.205815 23 V 0.198733 -0.178653 24 V 0.200346 -0.206323 Total kinetic energy from orbitals=-1.523847767177D+01 Exact polarizability: 32.807 0.000 47.209 -0.001 0.000 11.147 Approx polarizability: 25.492 0.000 38.704 0.001 0.000 6.706 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 --- -10.7482 -6.9770 -3.5732 -0.0005 0.0310 0.0523 Low frequencies --- 215.0336 404.7134 695.4056 Diagonal vibrational polarizability: 4.3709087 5.1827977 21.6226371 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 -- 215.0336 404.7134 695.4056 Red. masses -- 2.8357 2.9036 6.8779 Frc consts -- 0.0773 0.2802 1.9597 IR Inten -- 31.2647 0.0000 0.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 -0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 -0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 0.02 0.00 4 1 0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 -0.03 5 1 -0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 0.03 6 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 0.37 0.00 7 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 -0.37 0.00 8 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 0.34 0.00 9 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 -0.34 0.00 4 5 6 A A A Frequencies -- 793.7390 797.9725 826.4650 Red. masses -- 1.5042 8.3747 1.1867 Frc consts -- 0.5584 3.1419 0.4776 IR Inten -- 0.0003 5.4014 81.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 -0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 5 1 0.00 -0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 6 8 0.00 0.00 -0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 0.00 0.00 0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 0.69 0.31 0.30 0.00 0.00 0.00 -0.70 9 1 0.00 0.00 -0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 7 8 9 A A A Frequencies -- 977.5401 987.7297 1023.1114 Red. masses -- 2.3222 1.4899 1.0389 Frc consts -- 1.3074 0.8564 0.6407 IR Inten -- 78.8850 2.8863 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.00 0.37 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 6 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 7 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 8 1 -0.41 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.41 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1046.1440 1047.5822 1121.5697 Red. masses -- 2.1355 6.2347 2.4396 Frc consts -- 1.3770 4.0313 1.8081 IR Inten -- 27.2514 58.0774 2.0858 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.00 0.27 0.00 0.12 0.00 0.00 2 6 -0.03 0.02 0.00 0.34 0.00 0.00 -0.16 -0.01 0.00 3 6 -0.03 -0.02 0.00 -0.34 0.00 0.00 -0.16 0.01 0.00 4 1 0.24 0.00 0.02 0.00 -0.36 0.00 0.15 0.00 0.04 5 1 0.24 0.00 -0.02 0.00 -0.35 0.00 0.15 0.00 -0.04 6 8 -0.07 0.07 0.00 0.24 -0.07 0.00 0.04 0.15 0.00 7 8 -0.07 -0.07 0.00 -0.24 -0.07 0.00 0.04 -0.15 0.00 8 1 -0.46 0.43 0.00 0.37 -0.13 0.00 0.37 -0.53 0.00 9 1 -0.46 -0.43 0.00 -0.37 -0.13 0.00 0.37 0.53 0.00 13 14 15 A A A Frequencies -- 1181.4910 1197.8917 1284.4764 Red. masses -- 3.2898 1.2755 1.1300 Frc consts -- 2.7057 1.0784 1.0984 IR Inten -- 145.6710 2.5744 3.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.11 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 5 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 6 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 7 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 8 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 9 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 16 17 18 A A A Frequencies -- 1307.1047 1698.8683 2659.5549 Red. masses -- 1.6754 7.5828 1.0965 Frc consts -- 1.6865 12.8943 4.5696 IR Inten -- 27.3223 18.5229 39.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 0.09 2 6 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 3 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 -0.02 0.00 0.02 0.41 0.00 -0.59 5 1 0.00 0.63 0.00 -0.02 0.00 -0.02 -0.40 0.00 -0.57 6 8 0.06 0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 7 8 -0.06 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 8 1 -0.19 0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 9 1 0.19 0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2697.2257 2770.4660 2784.2581 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4569 4.8647 5.0031 IR Inten -- 32.8163 236.7622 131.3220 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.04 -0.05 0.00 3 6 0.00 0.00 0.00 -0.03 0.04 0.00 -0.04 0.05 0.00 4 1 -0.37 0.00 0.59 0.00 0.00 0.00 -0.01 0.00 0.02 5 1 -0.38 0.00 -0.61 0.00 0.00 0.00 -0.01 0.00 -0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.02 0.00 -0.49 -0.51 0.00 0.49 0.51 0.00 9 1 -0.02 0.02 0.00 0.49 -0.51 0.00 0.49 -0.51 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.76327 215.67663 410.90634 X -0.00001 1.00000 -0.00004 Y 1.00000 0.00001 0.00000 Z 0.00000 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41689 0.40159 0.21079 Rotational constants (GHZ): 8.68653 8.36781 4.39210 Zero-point vibrational energy 164596.2 (Joules/Mol) 39.33945 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.38 582.29 1000.53 1142.01 1148.10 (Kelvin) 1189.10 1406.46 1421.12 1472.03 1505.17 1507.24 1613.69 1699.90 1723.50 1848.07 1880.63 2444.29 3826.50 3880.70 3986.08 4005.92 Zero-point correction= 0.062691 (Hartree/Particle) Thermal correction to Energy= 0.066968 Thermal correction to Enthalpy= 0.067912 Thermal correction to Gibbs Free Energy= 0.035758 Sum of electronic and zero-point Energies= -0.025340 Sum of electronic and thermal Energies= -0.021063 Sum of electronic and thermal Enthalpies= -0.020119 Sum of electronic and thermal Free Energies= -0.052274 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.023 14.830 67.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.424 Vibrational 40.246 8.868 4.511 Vibration 1 0.645 1.818 2.001 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.357037D-16 -16.447287 -37.871279 Total V=0 0.244733D+13 12.388692 28.526019 Vib (Bot) 0.305959D-28 -28.514336 -65.656686 Vib (Bot) 1 0.921770D+00 -0.035378 -0.081460 Vib (Bot) 2 0.438877D+00 -0.357657 -0.823536 Vib (V=0) 0.209722D+01 0.321644 0.740612 Vib (V=0) 1 0.154865D+01 0.189952 0.437381 Vib (V=0) 2 0.116529D+01 0.066435 0.152971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485740D+05 4.686404 10.790843 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075127 0.000000299 0.000180866 2 6 -0.000152587 -0.000084973 -0.000033510 3 6 -0.000152630 0.000084494 -0.000033895 4 1 -0.000009775 0.000000033 -0.000024499 5 1 0.000023410 -0.000000024 -0.000111959 6 8 0.000086016 0.000014944 -0.000007991 7 8 0.000085423 -0.000015071 -0.000007880 8 1 0.000022635 0.000055206 0.000019282 9 1 0.000022382 -0.000054909 0.000019587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180866 RMS 0.000071608 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124622 RMS 0.000042094 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 --- 0.00542 0.00919 0.02381 0.02708 0.05656 Eigenvalues --- 0.07576 0.07803 0.08289 0.08824 0.09278 Eigenvalues --- 0.18561 0.23978 0.25105 0.25622 0.27009 Eigenvalues --- 0.27874 0.30411 0.33122 0.34830 0.43337 Eigenvalues --- 0.69006 Angle between quadratic step and forces= 63.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033328 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07420 -0.00003 0.00000 -0.00022 -0.00022 2.07398 R2 2.07349 0.00011 0.00000 0.00049 0.00049 2.07398 R3 2.75651 0.00003 0.00000 0.00004 0.00004 2.75655 R4 2.75651 0.00003 0.00000 0.00004 0.00004 2.75655 R5 2.54261 0.00004 0.00000 0.00006 0.00006 2.54266 R6 2.65083 0.00012 0.00000 0.00028 0.00028 2.65111 R7 2.01916 -0.00006 0.00000 -0.00024 -0.00024 2.01892 R8 2.65083 0.00012 0.00000 0.00028 0.00028 2.65111 R9 2.01916 -0.00006 0.00000 -0.00024 -0.00024 2.01892 A1 2.03286 0.00002 0.00000 0.00034 0.00034 2.03320 A2 1.89202 0.00002 0.00000 0.00021 0.00021 1.89223 A3 1.89202 0.00002 0.00000 0.00021 0.00021 1.89223 A4 1.89257 -0.00001 0.00000 -0.00034 -0.00034 1.89223 A5 1.89257 -0.00001 0.00000 -0.00034 -0.00034 1.89223 A6 1.85390 -0.00003 0.00000 -0.00011 -0.00011 1.85380 A7 1.93060 -0.00003 0.00000 -0.00007 -0.00007 1.93053 A8 2.38552 -0.00001 0.00000 -0.00011 -0.00011 2.38541 A9 1.96706 0.00003 0.00000 0.00019 0.00019 1.96725 A10 1.93060 -0.00003 0.00000 -0.00007 -0.00007 1.93053 A11 2.38552 -0.00001 0.00000 -0.00011 -0.00011 2.38541 A12 1.96706 0.00003 0.00000 0.00019 0.00019 1.96725 A13 1.85484 0.00004 0.00000 0.00013 0.00013 1.85496 A14 1.85484 0.00004 0.00000 0.00013 0.00013 1.85496 D1 -2.02959 0.00000 0.00000 -0.00082 -0.00082 -2.03041 D2 2.03156 -0.00003 0.00000 -0.00115 -0.00115 2.03041 D3 0.00053 0.00001 0.00000 -0.00053 -0.00053 0.00000 D4 2.02959 0.00000 0.00000 0.00082 0.00082 2.03041 D5 -2.03156 0.00003 0.00000 0.00115 0.00115 -2.03041 D6 -0.00053 -0.00001 0.00000 0.00053 0.00053 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14085 0.00001 0.00000 0.00075 0.00075 -3.14159 D9 -3.14086 -0.00001 0.00000 -0.00073 -0.00073 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00034 0.00001 0.00000 -0.00034 -0.00034 0.00000 D12 3.14139 0.00002 0.00000 0.00020 0.00020 -3.14159 D13 -0.00034 -0.00001 0.00000 0.00034 0.00034 0.00000 D14 -3.14138 -0.00002 0.00000 -0.00021 -0.00021 3.14159 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.507183D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0972 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4587 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4028 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0685 -DE/DX = -0.0001 ! ! R8 R(3,6) 1.4028 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0685 -DE/DX = -0.0001 ! ! A1 A(4,1,5) 116.4743 -DE/DX = 0.0 ! ! A2 A(4,1,6) 108.4047 -DE/DX = 0.0 ! ! A3 A(4,1,7) 108.4047 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4362 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4362 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.2208 -DE/DX = 0.0 ! ! A7 A(3,2,7) 110.6153 -DE/DX = 0.0 ! ! A8 A(3,2,8) 136.6805 -DE/DX = 0.0 ! ! A9 A(7,2,8) 112.7042 -DE/DX = 0.0 ! ! A10 A(2,3,6) 110.6153 -DE/DX = 0.0 ! ! A11 A(2,3,9) 136.6804 -DE/DX = 0.0 ! ! A12 A(6,3,9) 112.7043 -DE/DX = 0.0 ! ! A13 A(1,6,3) 106.2743 -DE/DX = 0.0 ! ! A14 A(1,7,2) 106.2743 -DE/DX = 0.0 ! ! D1 D(4,1,6,3) -116.2869 -DE/DX = 0.0 ! ! D2 D(5,1,6,3) 116.4001 -DE/DX = 0.0 ! ! D3 D(7,1,6,3) 0.0305 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) 116.2868 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) -116.4001 -DE/DX = 0.0 ! ! D6 D(6,1,7,2) -0.0306 -DE/DX = 0.0 ! ! D7 D(7,2,3,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(7,2,3,9) -180.0427 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 180.0419 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0007 -DE/DX = 0.0 ! ! D11 D(3,2,7,1) 0.0197 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) -180.0116 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -0.0195 -DE/DX = 0.0 ! ! D14 D(9,3,6,1) 180.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C3H4O2|AS6115|22-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||dio xazole min b3lyp||0,1|C,1.183162,-0.000001,0.000074|C,-1.005384,-0.672 744,0.000135|C,-1.005383,0.672746,0.000135|H,1.760195,-0.000002,0.9337 75|H,1.761513,0.,-0.93237|O,0.307551,1.166645,-0.000188|O,0.30755,-1.1 66645,-0.00019|H,-1.738442,-1.450114,-0.000221|H,-1.73844,1.450116,-0. 00023||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880312|RMSD=1.215e-00 9|RMSF=7.161e-005|ZeroPoint=0.0626914|Thermal=0.0669679|Dipole=-0.1557 983,0.0000001,0.0002302|DipoleDeriv=0.5394509,-0.0000004,0.0005006,0., 0.3745174,-0.0000006,0.0003678,0.0000018,0.1687558,0.3544275,-0.781175 1,-0.0001497,-0.520222,0.0164394,0.0000855,-0.0001633,0.0004704,-0.126 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,0.00248078,-0.00000003,-0.00000128,-0.00016466,-0.00004286,0.00005681 ,-0.03189270,-0.00009127,0.00033076,0.00007073,0.00009101,-0.00033094, 0.00007127,-0.00000173,-0.00000230,0.00255167,-0.00000182,0.00000157,0 .00505999,-0.00000022,-0.00000067,0.00231954,0.00004491,-0.00005347,0. 01950323||-0.00007513,-0.00000030,-0.00018087,0.00015259,0.00008497,0. 00003351,0.00015263,-0.00008449,0.00003389,0.00000977,-0.00000003,0.00 002450,-0.00002341,0.00000002,0.00011196,-0.00008602,-0.00001494,0.000 00799,-0.00008542,0.00001507,0.00000788,-0.00002263,-0.00005521,-0.000 01928,-0.00002238,0.00005491,-0.00001959|||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:37:35 2018.