Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2152. 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 02-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxo le_opt_and_freq.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 2.55223 0.00111 0.27618 H 2.66264 0.00266 1.36631 H 3.54457 0.00137 -0.20534 C 0.75554 -0.69205 -0.902 H 0.44421 -1.345 -1.70555 C 0.75653 0.69025 -0.90487 H 0.44253 1.34207 -1.70811 O 1.81757 -1.14699 -0.12931 O 1.81581 1.14785 -0.13144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(1,3) 1.103 estimate D2E/DX2 ! ! R3 R(1,8) 1.4221 estimate D2E/DX2 ! ! R4 R(1,9) 1.4225 estimate D2E/DX2 ! ! R5 R(4,5) 1.0812 estimate D2E/DX2 ! ! R6 R(4,6) 1.3823 estimate D2E/DX2 ! ! R7 R(4,8) 1.3899 estimate D2E/DX2 ! ! R8 R(6,7) 1.0811 estimate D2E/DX2 ! ! R9 R(6,9) 1.3891 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.101 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.6869 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.6405 estimate D2E/DX2 ! ! A4 A(3,1,8) 109.9074 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9058 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.5591 estimate D2E/DX2 ! ! A7 A(5,4,6) 127.0548 estimate D2E/DX2 ! ! A8 A(5,4,8) 115.8187 estimate D2E/DX2 ! ! A9 A(6,4,8) 109.142 estimate D2E/DX2 ! ! A10 A(4,6,7) 127.1776 estimate D2E/DX2 ! ! A11 A(4,6,9) 109.1967 estimate D2E/DX2 ! ! A12 A(7,6,9) 115.8845 estimate D2E/DX2 ! ! A13 A(1,8,4) 106.7982 estimate D2E/DX2 ! ! A14 A(1,9,6) 106.783 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 126.1926 estimate D2E/DX2 ! ! D2 D(3,1,8,4) -112.6239 estimate D2E/DX2 ! ! D3 D(9,1,8,4) 7.0065 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -126.329 estimate D2E/DX2 ! ! D5 D(3,1,9,6) 112.5182 estimate D2E/DX2 ! ! D6 D(8,1,9,6) -7.1132 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.296 estimate D2E/DX2 ! ! D8 D(5,4,6,9) -147.2942 estimate D2E/DX2 ! ! D9 D(8,4,6,7) 147.41 estimate D2E/DX2 ! ! D10 D(8,4,6,9) -0.1802 estimate D2E/DX2 ! ! D11 D(5,4,8,1) 146.9566 estimate D2E/DX2 ! ! D12 D(6,4,8,1) -4.2681 estimate D2E/DX2 ! ! D13 D(4,6,9,1) 4.5513 estimate D2E/DX2 ! ! D14 D(7,6,9,1) -147.1112 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 2.552228 0.001108 0.276175 2 1 0 2.662636 0.002655 1.366313 3 1 0 3.544574 0.001368 -0.205343 4 6 0 0.755543 -0.692053 -0.901998 5 1 0 0.444207 -1.344999 -1.705551 6 6 0 0.756534 0.690245 -0.904866 7 1 0 0.442529 1.342072 -1.708107 8 8 0 1.817568 -1.146987 -0.129307 9 8 0 1.815813 1.147853 -0.131439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095716 0.000000 3 H 1.103001 1.802198 0.000000 4 C 2.257574 3.043823 2.957170 0.000000 5 H 3.191080 4.021685 3.698054 1.081187 0.000000 6 C 2.257052 3.043725 2.955850 1.382301 2.209267 7 H 3.191612 4.021812 3.698442 2.210306 2.687073 8 O 1.422063 2.067050 2.075343 1.389933 2.099970 9 O 1.422491 2.066845 2.075694 2.259024 3.251683 6 7 8 9 6 C 0.000000 7 H 1.081052 0.000000 8 O 2.258917 3.252500 0.000000 9 O 1.389124 2.099884 2.294842 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 1.146354 -0.000835 0.069397 2 1 0 1.888548 -0.001713 -0.736668 3 1 0 1.651582 -0.001640 1.049883 4 6 0 -0.998066 0.692006 -0.065049 5 1 0 -1.729269 1.344515 0.391615 6 6 0 -0.998730 -0.690293 -0.063064 7 1 0 -1.731633 -1.342557 0.390895 8 8 0 0.315087 1.147178 -0.046040 9 8 0 0.312841 -1.147662 -0.046888 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8044085 8.5114540 4.4936868 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.166294996267 -0.001577089963 0.131140818327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.568838058247 -0.003236957984 -1.392101221722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.121038335604 -0.003098886740 1.983991837072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.886071287659 1.307702513957 -0.122924520021 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.267844371618 2.540764310198 0.740044297670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.887326262437 -1.304465439314 -0.119173609767 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.272312125230 -2.537065119399 0.738685180535 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 O8 Shell 8 SP 6 bf 17 - 20 0.595428314016 2.167852239098 -0.087003470061 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 O9 Shell 9 SP 6 bf 21 - 24 0.591183614231 -2.168767645867 -0.088606058038 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 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 117.5965060707 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=888082. 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) = -0.646715704348E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9958 ********************************************************************** 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 -- -1.20387 -1.08899 -0.98488 -0.89057 -0.81707 Alpha occ. eigenvalues -- -0.66966 -0.63531 -0.59037 -0.58858 -0.51144 Alpha occ. eigenvalues -- -0.49781 -0.46888 -0.45147 -0.32199 Alpha virt. eigenvalues -- 0.00227 0.05503 0.07347 0.10501 0.15327 Alpha virt. eigenvalues -- 0.15941 0.17439 0.17929 0.19164 0.19374 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20387 -1.08899 -0.98488 -0.89057 -0.81707 1 1 C 1S 0.34469 0.00107 -0.44156 0.44737 0.00054 2 1PX -0.20623 -0.00011 -0.05053 0.12960 0.00064 3 1PY 0.00002 0.26971 0.00029 -0.00071 0.31424 4 1PZ -0.01989 0.00001 0.00993 0.02615 0.00038 5 2 H 1S 0.09831 0.00034 -0.21112 0.23501 0.00019 6 3 H 1S 0.10296 0.00035 -0.19683 0.24098 0.00046 7 4 C 1S 0.28078 0.14914 0.45402 0.24004 -0.35840 8 1PX 0.18436 0.15143 -0.04363 -0.17458 -0.01207 9 1PY -0.07331 0.10530 -0.11463 -0.22140 -0.24528 10 1PZ 0.01340 0.00770 0.03008 0.02836 -0.03708 11 5 H 1S 0.06064 0.05181 0.19199 0.10942 -0.25101 12 6 C 1S 0.28150 -0.14890 0.45412 0.23978 0.35846 13 1PX 0.18510 -0.15125 -0.04390 -0.17432 0.01102 14 1PY 0.07264 0.10610 0.11470 0.22198 -0.24581 15 1PZ 0.01290 -0.00730 0.02942 0.02812 0.03688 16 7 H 1S 0.06074 -0.05176 0.19199 0.10915 0.25145 17 8 O 1S 0.48159 0.62697 -0.10784 -0.36553 0.11118 18 1PX -0.06449 -0.05831 -0.29019 0.14084 0.42344 19 1PY -0.22276 -0.09328 0.06691 -0.17500 -0.07388 20 1PZ 0.01160 0.00941 -0.00817 0.02857 0.01006 21 9 O 1S 0.48309 -0.62596 -0.10888 -0.36453 -0.11197 22 1PX -0.06462 0.05881 -0.29046 0.14177 -0.42340 23 1PY 0.22308 -0.09245 -0.06642 0.17504 -0.07324 24 1PZ 0.01198 -0.00969 -0.00811 0.02851 -0.00939 6 7 8 9 10 O O O O O Eigenvalues -- -0.66966 -0.63531 -0.59037 -0.58858 -0.51144 1 1 C 1S -0.09155 -0.03069 0.00156 -0.15027 0.08336 2 1PX -0.27310 -0.23388 0.00503 -0.38799 -0.26244 3 1PY 0.00075 0.00011 0.34736 0.00417 0.00074 4 1PZ -0.24919 0.51589 0.00081 -0.05171 -0.27310 5 2 H 1S -0.05581 -0.36835 0.00261 -0.23837 0.06845 6 3 H 1S -0.26949 0.20611 0.00280 -0.23982 -0.23998 7 4 C 1S -0.06896 -0.08687 0.20794 -0.00116 -0.06285 8 1PX 0.21045 0.13629 -0.32056 -0.32438 -0.02332 9 1PY -0.25758 -0.05643 0.12983 -0.16552 0.41424 10 1PZ -0.17911 0.16335 0.10531 0.07138 0.21930 11 5 H 1S -0.26775 -0.09388 0.34545 0.09546 0.23583 12 6 C 1S -0.06881 -0.08678 -0.20746 -0.00509 -0.06350 13 1PX 0.21126 0.13753 0.32669 -0.31773 -0.02256 14 1PY 0.25709 0.05676 0.12630 0.16839 -0.41340 15 1PZ -0.17937 0.16353 -0.10762 0.06908 0.22047 16 7 H 1S -0.26778 -0.09483 -0.34732 0.08870 0.23452 17 8 O 1S -0.18147 -0.11272 -0.08836 0.14859 -0.14671 18 1PX -0.03088 -0.07048 0.32168 0.43252 -0.08235 19 1PY -0.31305 -0.16971 -0.12160 -0.02756 -0.29097 20 1PZ -0.19576 0.37174 0.12256 0.05772 0.03565 21 9 O 1S -0.18145 -0.11301 0.08570 0.15114 -0.14646 22 1PX -0.03162 -0.07044 -0.33041 0.42606 -0.08285 23 1PY 0.31334 0.17005 -0.12284 0.02359 0.29046 24 1PZ -0.19590 0.37220 -0.12403 0.05375 0.03935 11 12 13 14 15 O O O O V Eigenvalues -- -0.49781 -0.46888 -0.45147 -0.32199 0.00227 1 1 C 1S -0.00027 -0.00061 -0.05908 0.02758 -0.00014 2 1PX 0.00022 0.00132 0.19093 -0.03298 0.00037 3 1PY -0.22610 0.05116 0.00024 -0.00029 0.22744 4 1PZ -0.00104 -0.00108 -0.35520 -0.14322 0.00004 5 2 H 1S 0.00070 0.00097 0.31367 0.16080 -0.00003 6 3 H 1S -0.00071 -0.00075 -0.25454 -0.19264 0.00000 7 4 C 1S -0.07172 0.06924 -0.03715 0.05858 0.15084 8 1PX -0.19520 -0.06784 0.12426 -0.07510 -0.00948 9 1PY 0.04369 0.03762 -0.23940 0.08993 0.13582 10 1PZ 0.01631 -0.18926 0.38824 -0.46701 -0.59917 11 5 H 1S 0.08679 0.04768 -0.10716 -0.02845 -0.14189 12 6 C 1S 0.07163 -0.06847 -0.03554 0.05694 -0.14913 13 1PX 0.19490 0.06888 0.12384 -0.07496 0.01084 14 1PY 0.04429 0.04201 0.23906 -0.09078 0.13543 15 1PZ -0.01517 0.19115 0.38647 -0.46641 0.60005 16 7 H 1S -0.08689 -0.04995 -0.10703 -0.02782 0.14118 17 8 O 1S 0.20138 -0.01034 0.02948 -0.00481 -0.07059 18 1PX 0.14898 0.08122 -0.01357 -0.02548 0.01900 19 1PY 0.59867 -0.05972 0.10387 0.00090 0.11327 20 1PZ -0.03158 -0.66130 0.29925 0.47026 0.18814 21 9 O 1S -0.20081 0.01133 0.03000 -0.00528 0.07049 22 1PX -0.14709 -0.07938 -0.01244 -0.02498 -0.01806 23 1PY 0.59822 -0.06282 -0.10609 -0.00132 0.11315 24 1PZ 0.03286 0.66354 0.29343 0.46982 -0.18834 16 17 18 19 20 V V V V V Eigenvalues -- 0.05503 0.07347 0.10501 0.15327 0.15941 1 1 C 1S -0.00082 -0.32657 -0.28445 -0.00001 -0.00025 2 1PX 0.00200 0.41645 0.45309 0.00021 0.00018 3 1PY 0.61143 -0.00124 -0.00107 0.39739 -0.26123 4 1PZ 0.00025 0.05482 0.05084 -0.00033 0.00102 5 2 H 1S 0.00012 0.10466 -0.09135 -0.00017 0.00071 6 3 H 1S -0.00002 0.09463 -0.06073 0.00050 -0.00100 7 4 C 1S 0.05608 -0.16463 0.13081 -0.40347 -0.30067 8 1PX 0.31786 -0.30578 0.34215 -0.29471 0.21261 9 1PY 0.14849 -0.10289 0.11479 0.10196 0.51925 10 1PZ 0.22603 -0.00960 -0.04688 -0.04479 -0.04173 11 5 H 1S -0.07900 0.02489 0.13309 0.11145 0.10090 12 6 C 1S -0.05707 -0.16490 0.13118 0.40459 0.30168 13 1PX -0.31792 -0.30380 0.34295 0.29396 -0.21260 14 1PY 0.14911 0.10268 -0.11633 0.10049 0.51834 15 1PZ -0.22649 -0.00750 -0.04762 0.04353 0.04057 16 7 H 1S 0.07989 0.02502 0.13281 -0.11297 -0.10245 17 8 O 1S -0.19991 0.17391 -0.01761 0.01957 -0.01727 18 1PX -0.00684 -0.16957 0.38831 -0.38171 0.19085 19 1PY 0.28377 -0.39833 -0.17188 -0.00441 -0.10863 20 1PZ -0.08845 0.01193 0.03387 -0.01554 0.02068 21 9 O 1S 0.20051 0.17322 -0.01843 -0.01978 0.01762 22 1PX 0.00743 -0.16865 0.38913 0.38178 -0.19057 23 1PY 0.28576 0.39748 0.17027 -0.00524 -0.10763 24 1PZ 0.08979 0.01230 0.03343 0.01526 -0.02044 21 22 23 24 V V V V Eigenvalues -- 0.17439 0.17929 0.19164 0.19374 1 1 C 1S -0.22930 -0.43794 0.10497 0.00192 2 1PX -0.11375 -0.39982 -0.01838 -0.00029 3 1PY -0.00037 0.00057 -0.00091 0.04854 4 1PZ -0.61084 0.24951 -0.07536 -0.00117 5 2 H 1S -0.21516 0.70008 -0.10135 -0.00169 6 3 H 1S 0.70440 0.22721 0.00316 -0.00008 7 4 C 1S 0.02410 -0.02061 -0.30001 -0.13478 8 1PX 0.01240 0.08106 0.16307 0.31356 9 1PY 0.02457 -0.01269 -0.26495 -0.30311 10 1PZ -0.00473 -0.01887 -0.12162 -0.19344 11 5 H 1S -0.02384 0.08512 0.50505 0.51472 12 6 C 1S 0.02444 -0.02063 -0.30308 0.12332 13 1PX 0.01109 0.08144 0.17580 -0.30762 14 1PY -0.02347 0.01248 0.27818 -0.29233 15 1PZ -0.00478 -0.01902 -0.12711 0.18831 16 7 H 1S -0.02427 0.08535 0.52378 -0.49507 17 8 O 1S -0.01614 -0.03279 -0.00636 -0.03476 18 1PX 0.02896 0.07211 -0.08956 0.00859 19 1PY 0.00446 0.01618 0.06356 0.06025 20 1PZ 0.08040 -0.02869 0.02092 0.02733 21 9 O 1S -0.01606 -0.03280 -0.00774 0.03461 22 1PX 0.02787 0.07229 -0.08899 -0.01194 23 1PY -0.00483 -0.01624 -0.06613 0.05805 24 1PZ 0.08017 -0.02862 0.02183 -0.02641 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11409 2 1PX 0.13127 0.89629 3 1PY -0.00014 -0.00033 0.69182 4 1PZ 0.01896 -0.03394 -0.00005 1.10670 5 2 H 1S 0.55219 0.50274 -0.00054 -0.62967 0.86804 6 3 H 1S 0.54864 0.31827 -0.00051 0.74345 -0.04528 7 4 C 1S 0.02337 -0.00358 0.03883 -0.00074 0.03659 8 1PX 0.03679 0.01723 -0.06934 -0.00204 0.05199 9 1PY 0.05558 -0.03373 -0.02415 -0.00577 0.01539 10 1PZ -0.02518 0.02929 0.02839 -0.00934 -0.00752 11 5 H 1S 0.04747 -0.05949 0.07647 -0.01063 -0.00631 12 6 C 1S 0.02324 -0.00347 -0.03893 -0.00080 0.03658 13 1PX 0.03675 0.01741 0.06921 -0.00208 0.05207 14 1PY -0.05567 0.03366 -0.02413 0.00583 -0.01565 15 1PZ -0.02506 0.02896 -0.02800 -0.00938 -0.00763 16 7 H 1S 0.04757 -0.05984 -0.07641 -0.01062 -0.00632 17 8 O 1S 0.06856 -0.15819 0.25578 -0.02152 -0.00198 18 1PX 0.20545 -0.14957 0.40216 -0.03562 -0.00060 19 1PY -0.35486 0.50266 -0.45889 0.06831 0.04442 20 1PZ 0.03422 -0.04428 0.04331 0.11098 0.08279 21 9 O 1S 0.06841 -0.15858 -0.25529 -0.02161 -0.00214 22 1PX 0.20597 -0.15140 -0.40253 -0.03589 -0.00051 23 1PY 0.35414 -0.50302 -0.45738 -0.06846 -0.04456 24 1PZ 0.03435 -0.04463 -0.04414 0.11072 0.08244 6 7 8 9 10 6 3 H 1S 0.87907 7 4 C 1S 0.02414 1.13504 8 1PX 0.04488 -0.14784 0.84923 9 1PY 0.00715 0.03058 -0.11605 0.98578 10 1PZ 0.01207 -0.02240 0.02666 -0.02506 1.06255 11 5 H 1S 0.00334 0.62210 -0.50625 0.49206 0.22201 12 6 C 1S 0.02422 0.32003 -0.02271 -0.48995 -0.10891 13 1PX 0.04462 -0.02262 0.16761 0.01926 0.11855 14 1PY -0.00703 0.48920 -0.01986 -0.62036 0.09303 15 1PZ 0.01188 -0.11217 0.11833 -0.09080 0.86530 16 7 H 1S 0.00333 -0.04531 -0.02031 0.02279 0.06619 17 8 O 1S 0.00256 0.09724 0.29263 0.10784 -0.00861 18 1PX 0.00703 -0.40548 -0.65944 -0.28936 0.02528 19 1PY 0.04028 -0.16624 -0.32189 0.02656 0.01366 20 1PZ -0.09844 -0.03701 0.00466 -0.02549 0.28452 21 9 O 1S 0.00263 0.01684 -0.04020 -0.03625 0.00524 22 1PX 0.00686 -0.01422 -0.04432 -0.05521 0.00327 23 1PY -0.04013 -0.07328 -0.02235 0.03991 0.02627 24 1PZ -0.09840 0.04301 -0.04622 0.02836 -0.26849 11 12 13 14 15 11 5 H 1S 0.80972 12 6 C 1S -0.04524 1.13462 13 1PX -0.02017 -0.14756 0.84998 14 1PY -0.02246 -0.02989 0.11620 0.98606 15 1PZ 0.06721 -0.02060 0.02649 0.02573 1.06155 16 7 H 1S 0.02684 0.62217 -0.50742 -0.49152 0.22054 17 8 O 1S -0.00944 0.01684 -0.04013 0.03617 0.00487 18 1PX 0.02668 -0.01403 -0.04419 0.05533 0.00331 19 1PY 0.03670 0.07314 0.02223 0.03968 -0.02642 20 1PZ -0.01145 0.04200 -0.04603 -0.02864 -0.26807 21 9 O 1S 0.02583 0.09745 0.29269 -0.10843 -0.00903 22 1PX -0.05456 -0.40557 -0.65820 0.29071 0.02669 23 1PY 0.04462 0.16713 0.32300 0.02567 -0.01433 24 1PZ -0.03422 -0.03601 0.00702 0.02451 0.28558 16 17 18 19 20 16 7 H 1S 0.80969 17 8 O 1S 0.02579 1.84246 18 1PX -0.05465 0.09926 1.24758 19 1PY -0.04447 0.26457 0.04383 1.39733 20 1PZ -0.03392 -0.00755 -0.04761 0.02734 1.89270 21 9 O 1S -0.00938 0.03024 0.05498 0.00357 0.00385 22 1PX 0.02662 0.05494 -0.02219 -0.02858 0.00957 23 1PY -0.03667 -0.00356 0.02904 0.16591 -0.00932 24 1PZ -0.01163 0.00406 0.00990 0.00931 0.07152 21 22 23 24 21 9 O 1S 1.84238 22 1PX 0.09924 1.24722 23 1PY -0.26465 -0.04340 1.39783 24 1PZ -0.00830 -0.04653 -0.02830 1.89225 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11409 2 1PX 0.00000 0.89629 3 1PY 0.00000 0.00000 0.69182 4 1PZ 0.00000 0.00000 0.00000 1.10670 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86804 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 6 7 8 9 10 6 3 H 1S 0.87907 7 4 C 1S 0.00000 1.13504 8 1PX 0.00000 0.00000 0.84923 9 1PY 0.00000 0.00000 0.00000 0.98578 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.06255 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 11 12 13 14 15 11 5 H 1S 0.80972 12 6 C 1S 0.00000 1.13462 13 1PX 0.00000 0.00000 0.84998 14 1PY 0.00000 0.00000 0.00000 0.98606 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.06155 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 16 17 18 19 20 16 7 H 1S 0.80969 17 8 O 1S 0.00000 1.84246 18 1PX 0.00000 0.00000 1.24758 19 1PY 0.00000 0.00000 0.00000 1.39733 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.89270 21 9 O 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 21 22 23 24 21 9 O 1S 1.84238 22 1PX 0.00000 1.24722 23 1PY 0.00000 0.00000 1.39783 24 1PZ 0.00000 0.00000 0.00000 1.89225 Gross orbital populations: 1 1 1 C 1S 1.11409 2 1PX 0.89629 3 1PY 0.69182 4 1PZ 1.10670 5 2 H 1S 0.86804 6 3 H 1S 0.87907 7 4 C 1S 1.13504 8 1PX 0.84923 9 1PY 0.98578 10 1PZ 1.06255 11 5 H 1S 0.80972 12 6 C 1S 1.13462 13 1PX 0.84998 14 1PY 0.98606 15 1PZ 1.06155 16 7 H 1S 0.80969 17 8 O 1S 1.84246 18 1PX 1.24758 19 1PY 1.39733 20 1PZ 1.89270 21 9 O 1S 1.84238 22 1PX 1.24722 23 1PY 1.39783 24 1PZ 1.89225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.808903 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868044 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.879070 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.032601 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809724 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.032217 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809695 0.000000 0.000000 8 O 0.000000 6.380072 0.000000 9 O 0.000000 0.000000 6.379675 Mulliken charges: 1 1 C 0.191097 2 H 0.131956 3 H 0.120930 4 C -0.032601 5 H 0.190276 6 C -0.032217 7 H 0.190305 8 O -0.380072 9 O -0.379675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.443984 4 C 0.157675 6 C 0.158089 8 O -0.380072 9 O -0.379675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4002 Y= -0.0061 Z= 1.2225 Tot= 1.2864 N-N= 1.175965060707D+02 E-N=-2.006107087334D+02 KE=-1.526986549847D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.203871 -0.980353 2 O -1.088989 -0.829055 3 O -0.984884 -0.884840 4 O -0.890570 -0.758841 5 O -0.817074 -0.665331 6 O -0.669662 -0.550914 7 O -0.635305 -0.514957 8 O -0.590372 -0.482030 9 O -0.588579 -0.428915 10 O -0.511439 -0.409477 11 O -0.497811 -0.280668 12 O -0.468877 -0.255114 13 O -0.451467 -0.374778 14 O -0.321990 -0.219660 15 V 0.002273 -0.229558 16 V 0.055033 -0.133046 17 V 0.073475 -0.098947 18 V 0.105014 -0.077492 19 V 0.153269 -0.083811 20 V 0.159414 -0.107000 21 V 0.174389 -0.212903 22 V 0.179287 -0.221819 23 V 0.191643 -0.210262 24 V 0.193740 -0.193214 Total kinetic energy from orbitals=-1.526986549847D+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 0.027900399 0.000148277 0.021293131 2 1 -0.004650728 -0.000007527 0.004543670 3 1 -0.000597697 -0.000007583 -0.004526877 4 6 0.010451055 0.036906097 -0.026160058 5 1 -0.009759648 -0.006904054 0.017283378 6 6 0.009769035 -0.036940082 -0.025800689 7 1 -0.009689475 0.006853688 0.017187307 8 8 -0.011910757 -0.027746329 -0.001927722 9 8 -0.011512184 0.027697512 -0.001892139 ------------------------------------------------------------------- Cartesian Forces: Max 0.036940082 RMS 0.017504377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022779299 RMS 0.009463130 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01500 0.02064 0.02925 0.03005 0.07569 Eigenvalues --- 0.10006 0.11775 0.12128 0.13822 0.14562 Eigenvalues --- 0.22748 0.23423 0.33352 0.34160 0.35851 Eigenvalues --- 0.35868 0.39034 0.40576 0.45111 0.46467 Eigenvalues --- 0.47801 RFO step: Lambda=-2.60082080D-02 EMin= 1.50044459D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06157807 RMS(Int)= 0.02944214 Iteration 2 RMS(Cart)= 0.02216313 RMS(Int)= 0.00780450 Iteration 3 RMS(Cart)= 0.00092892 RMS(Int)= 0.00774085 Iteration 4 RMS(Cart)= 0.00000682 RMS(Int)= 0.00774085 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00774085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07060 0.00405 0.00000 0.01102 0.01102 2.08163 R2 2.08437 0.00144 0.00000 0.00400 0.00400 2.08837 R3 2.68731 0.02278 0.00000 0.05930 0.05524 2.74255 R4 2.68812 0.02265 0.00000 0.05915 0.05505 2.74317 R5 2.04315 -0.00587 0.00000 -0.01525 -0.01525 2.02789 R6 2.61217 -0.01944 0.00000 -0.04702 -0.04193 2.57024 R7 2.62659 0.00789 0.00000 0.01267 0.01446 2.64105 R8 2.04289 -0.00582 0.00000 -0.01514 -0.01514 2.02775 R9 2.62506 0.00822 0.00000 0.01340 0.01513 2.64020 A1 1.92162 0.00454 0.00000 0.03849 0.03846 1.96008 A2 1.91440 -0.00021 0.00000 -0.01026 -0.00888 1.90551 A3 1.91359 -0.00023 0.00000 -0.01025 -0.00887 1.90472 A4 1.91825 0.00187 0.00000 -0.00198 -0.00259 1.91566 A5 1.91822 0.00191 0.00000 -0.00184 -0.00246 1.91575 A6 1.87726 -0.00816 0.00000 -0.01561 -0.01793 1.85933 A7 2.21752 0.00964 0.00000 0.11603 0.09702 2.31455 A8 2.02142 -0.00752 0.00000 0.01768 -0.00470 2.01672 A9 1.90489 0.00771 0.00000 0.02250 0.01885 1.92373 A10 2.21967 0.00948 0.00000 0.11400 0.09524 2.31491 A11 1.90584 0.00755 0.00000 0.02154 0.01814 1.92398 A12 2.02257 -0.00749 0.00000 0.01676 -0.00519 2.01737 A13 1.86398 -0.00373 0.00000 -0.01509 -0.01016 1.85382 A14 1.86371 -0.00374 0.00000 -0.01472 -0.00993 1.85379 D1 2.20248 -0.00313 0.00000 -0.01883 -0.01966 2.18281 D2 -1.96566 0.00356 0.00000 0.02107 0.02073 -1.94493 D3 0.12229 0.00206 0.00000 0.00841 0.00586 0.12815 D4 -2.20486 0.00320 0.00000 0.01971 0.02053 -2.18432 D5 1.96381 -0.00349 0.00000 -0.02027 -0.01993 1.94388 D6 -0.12415 -0.00197 0.00000 -0.00752 -0.00498 -0.12913 D7 0.00517 -0.00007 0.00000 -0.00060 -0.00072 0.00444 D8 -2.57077 -0.01566 0.00000 -0.29052 -0.30128 -2.87204 D9 2.57279 0.01569 0.00000 0.29131 0.30198 2.87477 D10 -0.00314 0.00010 0.00000 0.00139 0.00143 -0.00171 D11 2.56488 0.01740 0.00000 0.28386 0.27584 2.84072 D12 -0.07449 -0.00197 0.00000 -0.00751 -0.00604 -0.08053 D13 0.07944 0.00180 0.00000 0.00524 0.00376 0.08319 D14 -2.56757 -0.01728 0.00000 -0.28328 -0.27545 -2.84302 Item Value Threshold Converged? Maximum Force 0.022779 0.000450 NO RMS Force 0.009463 0.000300 NO Maximum Displacement 0.163884 0.001800 NO RMS Displacement 0.080817 0.001200 NO Predicted change in Energy=-1.849651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574983 0.001152 0.291589 2 1 0 2.607834 0.002802 1.392647 3 1 0 3.584452 0.001124 -0.158142 4 6 0 0.817700 -0.680818 -0.988722 5 1 0 0.360045 -1.408337 -1.631252 6 6 0 0.818014 0.679291 -0.990982 7 1 0 0.358028 1.405125 -1.633629 8 8 0 1.835938 -1.162763 -0.161583 9 8 0 1.834637 1.163687 -0.164050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101549 0.000000 3 H 1.105118 1.832684 0.000000 4 C 2.278667 3.056605 2.968135 0.000000 5 H 3.254217 4.023410 3.814896 1.073115 0.000000 6 C 2.278553 3.056596 2.967611 1.360111 2.231115 7 H 3.254612 4.023243 3.815508 2.231225 2.813464 8 O 1.451293 2.090453 2.100464 1.397583 2.097258 9 O 1.451622 2.090166 2.100819 2.261955 3.307931 6 7 8 9 6 C 0.000000 7 H 1.073041 0.000000 8 O 2.262131 3.308352 0.000000 9 O 1.397132 2.097220 2.326452 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 1.171544 -0.001152 0.055572 2 1 0 1.877642 -0.002353 -0.789906 3 1 0 1.687442 -0.001778 1.032881 4 6 0 -1.001174 0.681088 -0.022990 5 1 0 -1.757933 1.408547 0.199933 6 6 0 -1.002462 -0.679022 -0.021855 7 1 0 -1.761275 -1.404914 0.198823 8 8 0 0.310559 1.162913 -0.043982 9 8 0 0.307775 -1.163537 -0.044279 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6881247 8.3866573 4.4077869 Standard basis: VSTO-6G (5D, 7F) 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 117.1221836418 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxole_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000028 -0.001201 0.000133 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.827428406041E-01 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9946 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 0.007604796 0.000108226 0.009822860 2 1 -0.004063954 -0.000024364 -0.001311865 3 1 -0.004199798 0.000002310 -0.002542069 4 6 0.004903412 0.016581050 -0.012361220 5 1 -0.003078501 -0.002375614 0.009680910 6 6 0.004522972 -0.016701673 -0.012137241 7 1 -0.003013900 0.002399264 0.009597115 8 8 -0.001470361 -0.005995036 -0.000402965 9 8 -0.001204664 0.006005837 -0.000345526 ------------------------------------------------------------------- Cartesian Forces: Max 0.016701673 RMS 0.007166930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010264111 RMS 0.003718198 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.81D-02 DEPred=-1.85D-02 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 6.05D-01 DXNew= 5.0454D-01 1.8148D+00 Trust test= 9.77D-01 RLast= 6.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01494 0.02025 0.02342 0.03138 0.07806 Eigenvalues --- 0.09752 0.11592 0.11937 0.14180 0.15479 Eigenvalues --- 0.22529 0.23467 0.33369 0.34252 0.35252 Eigenvalues --- 0.35860 0.37983 0.40572 0.45154 0.46595 Eigenvalues --- 0.47025 RFO step: Lambda=-1.96936443D-03 EMin= 1.49361401D-02 Quartic linear search produced a step of 0.78516. Iteration 1 RMS(Cart)= 0.06174251 RMS(Int)= 0.02600268 Iteration 2 RMS(Cart)= 0.01785299 RMS(Int)= 0.01179143 Iteration 3 RMS(Cart)= 0.00066350 RMS(Int)= 0.01176938 Iteration 4 RMS(Cart)= 0.00000971 RMS(Int)= 0.01176938 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.01176938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08163 -0.00143 0.00865 -0.01640 -0.00774 2.07388 R2 2.08837 -0.00280 0.00314 -0.01820 -0.01506 2.07331 R3 2.74255 0.00243 0.04337 -0.03017 0.00731 2.74985 R4 2.74317 0.00232 0.04322 -0.03043 0.00683 2.75000 R5 2.02789 -0.00287 -0.01198 -0.00194 -0.01392 2.01397 R6 2.57024 -0.01026 -0.03292 -0.00776 -0.03327 2.53697 R7 2.64105 0.00161 0.01135 -0.00666 0.00734 2.64839 R8 2.02775 -0.00283 -0.01189 -0.00183 -0.01372 2.01404 R9 2.64020 0.00181 0.01188 -0.00639 0.00805 2.64825 A1 1.96008 0.00400 0.03020 0.03343 0.06365 2.02374 A2 1.90551 -0.00072 -0.00698 -0.00278 -0.00659 1.89893 A3 1.90472 -0.00070 -0.00696 -0.00237 -0.00614 1.89859 A4 1.91566 -0.00075 -0.00203 -0.02111 -0.02527 1.89038 A5 1.91575 -0.00075 -0.00193 -0.02133 -0.02542 1.89034 A6 1.85933 -0.00137 -0.01408 0.01326 -0.00463 1.85470 A7 2.31455 0.00475 0.07618 0.01906 0.06469 2.37924 A8 2.01672 -0.00514 -0.00369 -0.00885 -0.04285 1.97388 A9 1.92373 0.00215 0.01480 -0.00309 0.00629 1.93002 A10 2.31491 0.00470 0.07478 0.01890 0.06365 2.37857 A11 1.92398 0.00214 0.01424 -0.00278 0.00647 1.93045 A12 2.01737 -0.00515 -0.00408 -0.00946 -0.04328 1.97410 A13 1.85382 -0.00144 -0.00798 0.00034 -0.00075 1.85306 A14 1.85379 -0.00149 -0.00779 0.00016 -0.00096 1.85283 D1 2.18281 -0.00200 -0.01544 -0.04635 -0.06370 2.11911 D2 -1.94493 0.00203 0.01627 -0.02029 -0.00535 -1.95028 D3 0.12815 -0.00005 0.00460 -0.04939 -0.05065 0.07750 D4 -2.18432 0.00205 0.01612 0.04686 0.06486 -2.11947 D5 1.94388 -0.00199 -0.01565 0.02066 0.00631 1.95019 D6 -0.12913 0.00009 -0.00391 0.04962 0.05151 -0.07762 D7 0.00444 -0.00005 -0.00057 -0.00107 -0.00177 0.00267 D8 -2.87204 -0.00735 -0.23655 -0.03104 -0.28125 3.12989 D9 2.87477 0.00735 0.23711 0.03033 0.28095 -3.12746 D10 -0.00171 0.00005 0.00112 0.00037 0.00147 -0.00024 D11 2.84072 0.00735 0.21658 0.06211 0.25999 3.10070 D12 -0.08053 -0.00013 -0.00474 0.03194 0.03104 -0.04950 D13 0.08319 0.00006 0.00295 -0.03249 -0.03333 0.04987 D14 -2.84302 -0.00731 -0.21627 -0.06144 -0.25950 -3.10252 Item Value Threshold Converged? Maximum Force 0.010264 0.000450 NO RMS Force 0.003718 0.000300 NO Maximum Displacement 0.188908 0.001800 NO RMS Displacement 0.077619 0.001200 NO Predicted change in Energy=-4.636927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579913 0.001295 0.298878 2 1 0 2.515418 0.002747 1.394432 3 1 0 3.592941 0.001126 -0.122443 4 6 0 0.873238 -0.672079 -1.061819 5 1 0 0.307330 -1.443458 -1.531442 6 6 0 0.873089 0.670426 -1.063397 7 1 0 0.305340 1.440104 -1.533663 8 8 0 1.872519 -1.163657 -0.210996 9 8 0 1.871844 1.164756 -0.213673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097452 0.000000 3 H 1.097150 1.860637 0.000000 4 C 2.284222 3.030729 2.955066 0.000000 5 H 3.256074 3.940546 3.855819 1.065750 0.000000 6 C 2.284027 3.030506 2.954818 1.342506 2.237779 7 H 3.256081 3.940074 3.856231 2.237513 2.883563 8 O 1.455160 2.085957 2.079522 1.401468 2.066805 9 O 1.455236 2.085774 2.079552 2.256220 3.314664 6 7 8 9 6 C 0.000000 7 H 1.065783 0.000000 8 O 2.255950 3.314374 0.000000 9 O 1.401394 2.066912 2.328415 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 1.179568 0.000984 0.023725 2 1 0 1.818854 0.001255 -0.868303 3 1 0 1.701744 0.001458 0.988644 4 6 0 -1.004282 0.670471 0.007695 5 1 0 -1.740994 1.440529 0.017065 6 6 0 -1.002993 -0.672035 0.007953 7 1 0 -1.738789 -1.443033 0.015660 8 8 0 0.306865 1.164412 -0.024400 9 8 0 0.308813 -1.164003 -0.024262 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7089516 8.4041369 4.4091748 Standard basis: VSTO-6G (5D, 7F) 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 117.2123860304 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxole_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 -0.001950 -0.000952 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.878354228418E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9942 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 0.002424298 0.000034763 0.002532237 2 1 -0.001022405 -0.000018449 -0.000262376 3 1 0.001104816 -0.000003397 -0.000119839 4 6 -0.001126653 -0.003049732 -0.000192261 5 1 -0.000505600 -0.001523272 -0.000381888 6 6 -0.001336736 0.003086630 -0.000192079 7 1 -0.000450041 0.001542726 -0.000417065 8 8 0.000460709 -0.002774950 -0.000467141 9 8 0.000451612 0.002705680 -0.000499587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086630 RMS 0.001465425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005174807 RMS 0.001254872 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.09D-03 DEPred=-4.64D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 8.4853D-01 1.7183D+00 Trust test= 1.10D+00 RLast= 5.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01395 0.01972 0.02250 0.03007 0.07981 Eigenvalues --- 0.09717 0.11469 0.11810 0.14087 0.15999 Eigenvalues --- 0.22516 0.23601 0.33453 0.34253 0.35495 Eigenvalues --- 0.35860 0.38093 0.40598 0.45197 0.46429 Eigenvalues --- 0.48638 RFO step: Lambda=-2.49052452D-04 EMin= 1.39546004D-02 Quartic linear search produced a step of 0.01377. Iteration 1 RMS(Cart)= 0.01420584 RMS(Int)= 0.00016292 Iteration 2 RMS(Cart)= 0.00016353 RMS(Int)= 0.00008137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07388 -0.00020 -0.00011 -0.00068 -0.00079 2.07310 R2 2.07331 0.00107 -0.00021 0.00295 0.00274 2.07606 R3 2.74985 0.00272 0.00010 0.00683 0.00688 2.75673 R4 2.75000 0.00273 0.00009 0.00685 0.00689 2.75689 R5 2.01397 0.00154 -0.00019 0.00395 0.00375 2.01773 R6 2.53697 0.00517 -0.00046 0.01003 0.00964 2.54661 R7 2.64839 0.00179 0.00010 0.00417 0.00430 2.65269 R8 2.01404 0.00154 -0.00019 0.00394 0.00376 2.01779 R9 2.64825 0.00177 0.00011 0.00415 0.00429 2.65254 A1 2.02374 0.00036 0.00088 0.00500 0.00587 2.02961 A2 1.89893 -0.00039 -0.00009 -0.00464 -0.00468 1.89425 A3 1.89859 -0.00036 -0.00008 -0.00437 -0.00441 1.89418 A4 1.89038 0.00011 -0.00035 0.00184 0.00150 1.89189 A5 1.89034 0.00012 -0.00035 0.00189 0.00156 1.89189 A6 1.85470 0.00016 -0.00006 -0.00005 -0.00029 1.85442 A7 2.37924 0.00076 0.00089 0.00539 0.00612 2.38536 A8 1.97388 -0.00044 -0.00059 -0.00514 -0.00589 1.96799 A9 1.93002 -0.00032 0.00009 -0.00024 -0.00024 1.92978 A10 2.37857 0.00083 0.00088 0.00578 0.00650 2.38507 A11 1.93045 -0.00041 0.00009 -0.00061 -0.00061 1.92984 A12 1.97410 -0.00043 -0.00060 -0.00513 -0.00588 1.96821 A13 1.85306 0.00027 -0.00001 0.00169 0.00159 1.85465 A14 1.85283 0.00032 -0.00001 0.00192 0.00181 1.85465 D1 2.11911 -0.00076 -0.00088 -0.03578 -0.03668 2.08243 D2 -1.95028 -0.00050 -0.00007 -0.03139 -0.03146 -1.98174 D3 0.07750 -0.00023 -0.00070 -0.02832 -0.02906 0.04844 D4 -2.11947 0.00078 0.00089 0.03616 0.03708 -2.08239 D5 1.95019 0.00050 0.00009 0.03156 0.03164 1.98183 D6 -0.07762 0.00023 0.00071 0.02853 0.02928 -0.04835 D7 0.00267 -0.00003 -0.00002 -0.00127 -0.00130 0.00137 D8 3.12989 0.00007 -0.00387 0.00296 -0.00101 3.12888 D9 -3.12746 -0.00008 0.00387 -0.00384 0.00012 -3.12734 D10 -0.00024 0.00001 0.00002 0.00039 0.00041 0.00017 D11 3.10070 0.00010 0.00358 0.01589 0.01933 3.12004 D12 -0.04950 0.00015 0.00043 0.01789 0.01836 -0.03114 D13 0.04987 -0.00016 -0.00046 -0.01849 -0.01899 0.03088 D14 -3.10252 -0.00008 -0.00357 -0.01523 -0.01868 -3.12120 Item Value Threshold Converged? Maximum Force 0.005175 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.039816 0.001800 NO RMS Displacement 0.014194 0.001200 NO Predicted change in Energy=-1.262100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585044 0.001311 0.297020 2 1 0 2.494348 0.002602 1.390299 3 1 0 3.606878 0.001175 -0.106440 4 6 0 0.870488 -0.674607 -1.062770 5 1 0 0.300036 -1.452014 -1.521337 6 6 0 0.869984 0.672998 -1.064226 7 1 0 0.298128 1.448797 -1.523845 8 8 0 1.883769 -1.166495 -0.225033 9 8 0 1.882957 1.167496 -0.227791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097035 0.000000 3 H 1.098601 1.864927 0.000000 4 C 2.290326 3.018788 2.976420 0.000000 5 H 3.261876 3.925371 3.879290 1.067736 0.000000 6 C 2.290324 3.018722 2.976455 1.347606 2.247101 7 H 3.262016 3.925188 3.879752 2.247005 2.900812 8 O 1.458799 2.085400 2.084855 1.403743 2.066431 9 O 1.458883 2.085424 2.084930 2.261775 3.322760 6 7 8 9 6 C 0.000000 7 H 1.067770 0.000000 8 O 2.261800 3.322788 0.000000 9 O 1.403662 2.066536 2.333992 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 1.182930 -0.000286 0.014510 2 1 0 1.795082 -0.000566 -0.895851 3 1 0 1.728803 -0.000349 0.967898 4 6 0 -1.005855 0.674054 0.005660 5 1 0 -1.738331 1.450930 0.007862 6 6 0 -1.006184 -0.673551 0.005642 7 1 0 -1.739289 -1.449882 0.006820 8 8 0 0.308358 1.166906 -0.015195 9 8 0 0.307690 -1.167086 -0.015005 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6783721 8.3580158 4.3879764 Standard basis: VSTO-6G (5D, 7F) 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 117.0760690418 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxole_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.001322 0.000541 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.879729749923E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9942 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 0.000095540 0.000019092 0.000120437 2 1 -0.000464438 -0.000001615 -0.000085190 3 1 -0.000243629 0.000005385 0.000125425 4 6 0.000277883 0.002670714 0.001018576 5 1 0.000006094 -0.000121142 -0.000188047 6 6 0.000208881 -0.002690733 0.001021762 7 1 0.000044798 0.000123829 -0.000200109 8 8 0.000023958 0.000563592 -0.000925129 9 8 0.000050913 -0.000569121 -0.000887724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690733 RMS 0.000845319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002596482 RMS 0.000512117 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.38D-04 DEPred=-1.26D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 1.4270D+00 2.7385D-01 Trust test= 1.09D+00 RLast= 9.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.01971 0.02251 0.02996 0.07990 Eigenvalues --- 0.09547 0.11460 0.11802 0.14112 0.15998 Eigenvalues --- 0.22527 0.23609 0.33527 0.34237 0.35259 Eigenvalues --- 0.35860 0.37647 0.40615 0.45216 0.46541 Eigenvalues --- 0.72639 RFO step: Lambda=-7.00937216D-05 EMin= 8.74034897D-03 Quartic linear search produced a step of 0.11508. Iteration 1 RMS(Cart)= 0.01095583 RMS(Int)= 0.00010559 Iteration 2 RMS(Cart)= 0.00010817 RMS(Int)= 0.00004627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07310 -0.00005 -0.00009 -0.00012 -0.00021 2.07288 R2 2.07606 -0.00027 0.00032 -0.00036 -0.00005 2.07601 R3 2.75673 -0.00053 0.00079 0.00063 0.00140 2.75813 R4 2.75689 -0.00056 0.00079 0.00055 0.00132 2.75821 R5 2.01773 0.00017 0.00043 0.00099 0.00142 2.01915 R6 2.54661 -0.00260 0.00111 -0.00500 -0.00387 2.54274 R7 2.65269 -0.00071 0.00049 -0.00091 -0.00041 2.65228 R8 2.01779 0.00015 0.00043 0.00095 0.00138 2.01917 R9 2.65254 -0.00069 0.00049 -0.00084 -0.00033 2.65220 A1 2.02961 0.00022 0.00068 0.00377 0.00445 2.03406 A2 1.89425 0.00003 -0.00054 -0.00163 -0.00215 1.89209 A3 1.89418 0.00003 -0.00051 -0.00156 -0.00204 1.89214 A4 1.89189 0.00005 0.00017 0.00019 0.00040 1.89229 A5 1.89189 0.00004 0.00018 0.00010 0.00032 1.89221 A6 1.85442 -0.00042 -0.00003 -0.00129 -0.00147 1.85294 A7 2.38536 -0.00015 0.00070 0.00101 0.00174 2.38709 A8 1.96799 -0.00015 -0.00068 -0.00186 -0.00252 1.96547 A9 1.92978 0.00031 -0.00003 0.00091 0.00083 1.93061 A10 2.38507 -0.00013 0.00075 0.00120 0.00197 2.38703 A11 1.92984 0.00031 -0.00007 0.00087 0.00073 1.93057 A12 1.96821 -0.00017 -0.00068 -0.00199 -0.00264 1.96557 A13 1.85465 -0.00009 0.00018 0.00049 0.00053 1.85518 A14 1.85465 -0.00009 0.00021 0.00050 0.00057 1.85522 D1 2.08243 -0.00044 -0.00422 -0.02815 -0.03239 2.05005 D2 -1.98174 -0.00013 -0.00362 -0.02441 -0.02800 -2.00974 D3 0.04844 -0.00028 -0.00334 -0.02486 -0.02819 0.02025 D4 -2.08239 0.00044 0.00427 0.02814 0.03242 -2.04996 D5 1.98183 0.00013 0.00364 0.02440 0.02802 2.00985 D6 -0.04835 0.00028 0.00337 0.02480 0.02816 -0.02019 D7 0.00137 -0.00001 -0.00015 -0.00080 -0.00095 0.00042 D8 3.12888 0.00022 -0.00012 0.00735 0.00725 3.13613 D9 -3.12734 -0.00024 0.00001 -0.00826 -0.00827 -3.13561 D10 0.00017 0.00000 0.00005 -0.00011 -0.00007 0.00010 D11 3.12004 0.00000 0.00222 0.01038 0.01263 3.13267 D12 -0.03114 0.00017 0.00211 0.01596 0.01809 -0.01305 D13 0.03088 -0.00016 -0.00219 -0.01578 -0.01798 0.01290 D14 -3.12120 0.00001 -0.00215 -0.00969 -0.01186 -3.13306 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.032805 0.001800 NO RMS Displacement 0.010955 0.001200 NO Predicted change in Energy=-3.645610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588121 0.001325 0.294936 2 1 0 2.476989 0.002442 1.386215 3 1 0 3.615586 0.001380 -0.093889 4 6 0 0.868370 -0.673606 -1.060265 5 1 0 0.295255 -1.452860 -1.514105 6 6 0 0.867759 0.671951 -1.061676 7 1 0 0.293702 1.449696 -1.516941 8 8 0 1.893422 -1.166459 -0.237918 9 8 0 1.892428 1.167394 -0.240481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096923 0.000000 3 H 1.098576 1.867381 0.000000 4 C 2.291210 3.004988 2.989429 0.000000 5 H 3.262594 3.910207 3.893125 1.068489 0.000000 6 C 2.291240 3.005000 2.989453 1.345558 2.246614 7 H 3.262673 3.910191 3.893278 2.246599 2.902558 8 O 1.459541 2.084391 2.085771 1.403528 2.065143 9 O 1.459581 2.084458 2.085750 2.260535 3.322470 6 7 8 9 6 C 0.000000 7 H 1.068501 0.000000 8 O 2.260600 3.322540 0.000000 9 O 1.403485 2.065180 2.333855 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 1.184161 -0.000331 0.006019 2 1 0 1.773981 -0.000509 -0.918834 3 1 0 1.748811 -0.000521 0.948377 4 6 0 -1.005857 0.673057 0.002450 5 1 0 -1.737455 1.451795 0.003311 6 6 0 -1.006263 -0.672500 0.002416 7 1 0 -1.738385 -1.450762 0.002928 8 8 0 0.307912 1.166842 -0.006354 9 8 0 0.307188 -1.167012 -0.006282 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6767088 8.3632037 4.3886463 Standard basis: VSTO-6G (5D, 7F) 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 117.0811675605 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxole_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 -0.001067 0.000012 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880201974039E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9942 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 -0.000480189 0.000008548 -0.000631886 2 1 -0.000049583 0.000003289 0.000100630 3 1 -0.000482441 -0.000000967 0.000214759 4 6 0.000214061 0.000016419 0.000505057 5 1 0.000011662 0.000145905 -0.000077577 6 6 0.000200452 -0.000037027 0.000506389 7 1 0.000024817 -0.000146863 -0.000080543 8 8 0.000271460 0.000645365 -0.000283224 9 8 0.000289761 -0.000634668 -0.000253605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645365 RMS 0.000316120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672026 RMS 0.000234389 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.72D-05 DEPred=-3.65D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 1.4270D+00 2.4011D-01 Trust test= 1.30D+00 RLast= 8.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00576 0.01970 0.02251 0.02924 0.08118 Eigenvalues --- 0.09877 0.11443 0.11786 0.14525 0.15999 Eigenvalues --- 0.22532 0.23749 0.33662 0.34316 0.35188 Eigenvalues --- 0.35860 0.40615 0.41039 0.45226 0.47277 Eigenvalues --- 0.71123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.95049246D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42653 -0.42653 Iteration 1 RMS(Cart)= 0.00654581 RMS(Int)= 0.00004871 Iteration 2 RMS(Cart)= 0.00003984 RMS(Int)= 0.00003473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07288 0.00011 -0.00009 0.00048 0.00038 2.07327 R2 2.07601 -0.00053 -0.00002 -0.00169 -0.00171 2.07430 R3 2.75813 -0.00065 0.00060 -0.00162 -0.00104 2.75709 R4 2.75821 -0.00067 0.00056 -0.00166 -0.00111 2.75710 R5 2.01915 -0.00008 0.00061 -0.00013 0.00048 2.01963 R6 2.54274 -0.00036 -0.00165 0.00160 -0.00003 2.54271 R7 2.65228 -0.00049 -0.00017 -0.00079 -0.00096 2.65133 R8 2.01917 -0.00009 0.00059 -0.00014 0.00045 2.01962 R9 2.65220 -0.00047 -0.00014 -0.00074 -0.00088 2.65132 A1 2.03406 0.00001 0.00190 -0.00104 0.00085 2.03491 A2 1.89209 0.00001 -0.00092 0.00064 -0.00025 1.89184 A3 1.89214 0.00001 -0.00087 0.00059 -0.00026 1.89187 A4 1.89229 -0.00010 0.00017 -0.00076 -0.00056 1.89173 A5 1.89221 -0.00010 0.00014 -0.00072 -0.00055 1.89166 A6 1.85294 0.00020 -0.00063 0.00154 0.00081 1.85375 A7 2.38709 -0.00012 0.00074 -0.00117 -0.00042 2.38668 A8 1.96547 0.00014 -0.00107 0.00145 0.00039 1.96586 A9 1.93061 -0.00002 0.00035 -0.00026 0.00004 1.93065 A10 2.38703 -0.00012 0.00084 -0.00118 -0.00033 2.38670 A11 1.93057 0.00000 0.00031 -0.00019 0.00007 1.93064 A12 1.96557 0.00012 -0.00113 0.00139 0.00027 1.96584 A13 1.85518 -0.00008 0.00023 -0.00044 -0.00032 1.85486 A14 1.85522 -0.00009 0.00024 -0.00049 -0.00035 1.85487 D1 2.05005 -0.00005 -0.01381 -0.00470 -0.01853 2.03152 D2 -2.00974 -0.00010 -0.01194 -0.00608 -0.01801 -2.02775 D3 0.02025 -0.00016 -0.01203 -0.00649 -0.01851 0.00173 D4 -2.04996 0.00004 0.01383 0.00463 0.01847 -2.03149 D5 2.00985 0.00010 0.01195 0.00602 0.01796 2.02781 D6 -0.02019 0.00016 0.01201 0.00646 0.01847 -0.00172 D7 0.00042 0.00000 -0.00040 -0.00012 -0.00052 -0.00010 D8 3.13613 0.00011 0.00309 0.00227 0.00537 3.14150 D9 -3.13561 -0.00012 -0.00353 -0.00244 -0.00597 -3.14158 D10 0.00010 0.00000 -0.00003 -0.00005 -0.00008 0.00002 D11 3.13267 0.00002 0.00539 0.00249 0.00789 3.14055 D12 -0.01305 0.00011 0.00772 0.00421 0.01193 -0.00112 D13 0.01290 -0.00010 -0.00767 -0.00413 -0.01180 0.00109 D14 -3.13306 -0.00002 -0.00506 -0.00236 -0.00743 -3.14049 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.018636 0.001800 NO RMS Displacement 0.006549 0.001200 NO Predicted change in Energy=-9.477574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588868 0.001340 0.293227 2 1 0 2.467127 0.002381 1.383577 3 1 0 3.618885 0.001479 -0.086177 4 6 0 0.867606 -0.673623 -1.058141 5 1 0 0.292305 -1.452754 -1.510019 6 6 0 0.866963 0.671919 -1.059512 7 1 0 0.290983 1.449594 -1.513021 8 8 0 1.899997 -1.166360 -0.245830 9 8 0 1.898898 1.167287 -0.248226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097126 0.000000 3 H 1.097671 1.867277 0.000000 4 C 2.290090 2.996237 2.994998 0.000000 5 H 3.261945 3.901303 3.899776 1.068742 0.000000 6 C 2.290094 2.996246 2.994986 1.345542 2.246647 7 H 3.261938 3.901321 3.899725 2.246655 2.902350 8 O 1.458989 2.083881 2.084205 1.403022 2.065156 9 O 1.458992 2.083907 2.084160 2.260193 3.322330 6 7 8 9 6 C 0.000000 7 H 1.068738 0.000000 8 O 2.260201 3.322336 0.000000 9 O 1.403020 2.065138 2.333648 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 1.183472 -0.000016 0.000493 2 1 0 1.761319 -0.000003 -0.932126 3 1 0 1.759059 -0.000071 0.935149 4 6 0 -1.005557 0.672786 0.000177 5 1 0 -1.737875 1.451195 0.000522 6 6 0 -1.005581 -0.672756 0.000160 7 1 0 -1.737904 -1.451155 0.000560 8 8 0 0.307607 1.166821 -0.000566 9 8 0 0.307567 -1.166827 -0.000571 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847303 8.3646855 4.3909419 Standard basis: VSTO-6G (5D, 7F) 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 117.0975937834 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxole_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000593 -0.000140 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880305158383E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9942 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 -0.000131322 0.000001982 -0.000319676 2 1 0.000068963 0.000001515 0.000148974 3 1 -0.000051351 -0.000003130 0.000119877 4 6 -0.000014334 -0.000103545 -0.000003652 5 1 0.000030182 0.000219262 0.000031007 6 6 -0.000008231 0.000102113 -0.000006020 7 1 0.000026528 -0.000219071 0.000031455 8 8 0.000039855 0.000249193 -0.000003555 9 8 0.000039710 -0.000248319 0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319676 RMS 0.000123447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209325 RMS 0.000088310 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.03D-05 DEPred=-9.48D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 1.4270D+00 1.4967D-01 Trust test= 1.09D+00 RLast= 4.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00551 0.01970 0.02251 0.02910 0.08084 Eigenvalues --- 0.09955 0.11448 0.11790 0.14285 0.16000 Eigenvalues --- 0.22533 0.23975 0.33524 0.34290 0.35859 Eigenvalues --- 0.35991 0.39795 0.40618 0.45225 0.46927 Eigenvalues --- 0.68677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.34500743D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13612 -0.17037 0.03426 Iteration 1 RMS(Cart)= 0.00079955 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07327 0.00014 0.00006 0.00040 0.00046 2.07372 R2 2.07430 -0.00009 -0.00023 -0.00006 -0.00029 2.07401 R3 2.75709 -0.00016 -0.00019 -0.00024 -0.00043 2.75666 R4 2.75710 -0.00016 -0.00020 -0.00024 -0.00043 2.75666 R5 2.01963 -0.00019 0.00002 -0.00048 -0.00046 2.01917 R6 2.54271 -0.00021 0.00013 -0.00033 -0.00020 2.54251 R7 2.65133 -0.00006 -0.00012 -0.00003 -0.00015 2.65118 R8 2.01962 -0.00019 0.00001 -0.00047 -0.00045 2.01917 R9 2.65132 -0.00006 -0.00011 -0.00003 -0.00014 2.65118 A1 2.03491 -0.00009 -0.00004 -0.00093 -0.00096 2.03395 A2 1.89184 0.00004 0.00004 0.00023 0.00027 1.89211 A3 1.89187 0.00004 0.00003 0.00021 0.00025 1.89212 A4 1.89173 0.00003 -0.00009 0.00039 0.00030 1.89203 A5 1.89166 0.00004 -0.00009 0.00044 0.00035 1.89202 A6 1.85375 -0.00006 0.00016 -0.00031 -0.00015 1.85360 A7 2.38668 -0.00011 -0.00012 -0.00074 -0.00086 2.38582 A8 1.96586 0.00013 0.00014 0.00085 0.00099 1.96684 A9 1.93065 -0.00002 -0.00002 -0.00011 -0.00013 1.93052 A10 2.38670 -0.00011 -0.00011 -0.00075 -0.00086 2.38584 A11 1.93064 -0.00002 -0.00002 -0.00011 -0.00013 1.93052 A12 1.96584 0.00013 0.00013 0.00087 0.00099 1.96683 A13 1.85486 0.00005 -0.00006 0.00027 0.00021 1.85507 A14 1.85487 0.00005 -0.00007 0.00027 0.00020 1.85507 D1 2.03152 0.00002 -0.00141 0.00006 -0.00136 2.03016 D2 -2.02775 -0.00004 -0.00149 -0.00069 -0.00218 -2.02993 D3 0.00173 -0.00001 -0.00155 -0.00014 -0.00170 0.00004 D4 -2.03149 -0.00002 0.00140 -0.00007 0.00134 -2.03015 D5 2.02781 0.00004 0.00148 0.00065 0.00214 2.02994 D6 -0.00172 0.00001 0.00155 0.00014 0.00169 -0.00003 D7 -0.00010 0.00000 -0.00004 0.00005 0.00001 -0.00009 D8 3.14150 0.00000 0.00048 0.00002 0.00050 -3.14119 D9 -3.14158 0.00000 -0.00053 0.00003 -0.00050 3.14111 D10 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D11 3.14055 0.00001 0.00064 0.00008 0.00072 3.14127 D12 -0.00112 0.00001 0.00100 0.00009 0.00110 -0.00003 D13 0.00109 -0.00001 -0.00099 -0.00009 -0.00108 0.00002 D14 -3.14049 -0.00001 -0.00060 -0.00011 -0.00072 -3.14121 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002404 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-5.977341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588999 0.001345 0.293014 2 1 0 2.466767 0.002391 1.383552 3 1 0 3.619400 0.001456 -0.084905 4 6 0 0.867510 -0.673568 -1.057976 5 1 0 0.291640 -1.451896 -1.509938 6 6 0 0.866867 0.671867 -1.059348 7 1 0 0.290304 1.448733 -1.512938 8 8 0 1.900627 -1.166108 -0.246601 9 8 0 1.899519 1.167041 -0.248983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097367 0.000000 3 H 1.097519 1.866796 0.000000 4 C 2.290023 2.995931 2.995901 0.000000 5 H 3.261963 3.901078 3.900890 1.068500 0.000000 6 C 2.290027 2.995937 2.995902 1.345436 2.245949 7 H 3.261962 3.901096 3.900867 2.245956 2.900631 8 O 1.458762 2.084059 2.084114 1.402945 2.065560 9 O 1.458764 2.084071 2.084106 2.259945 3.321764 6 7 8 9 6 C 0.000000 7 H 1.068498 0.000000 8 O 2.259949 3.321768 0.000000 9 O 1.402947 2.065552 2.333150 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 1.183434 -0.000021 0.000017 2 1 0 1.760712 -0.000021 -0.933238 3 1 0 1.760538 -0.000043 0.933558 4 6 0 -1.005539 0.672737 -0.000041 5 1 0 -1.738354 1.450344 0.000246 6 6 0 -1.005568 -0.672699 -0.000049 7 1 0 -1.738402 -1.450288 0.000294 8 8 0 0.307619 1.166570 -0.000023 9 8 0 0.307574 -1.166581 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841423 8.3683220 4.3917231 Standard basis: VSTO-6G (5D, 7F) 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 117.1028538953 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxole_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880312684722E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 0.9942 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 -0.000081880 0.000000619 -0.000137738 2 1 0.000031935 0.000000841 0.000056811 3 1 0.000004286 -0.000000464 0.000043745 4 6 0.000004206 -0.000134547 -0.000018995 5 1 0.000010403 0.000067889 0.000024155 6 6 0.000009528 0.000134473 -0.000020477 7 1 0.000008210 -0.000068389 0.000025207 8 8 0.000006375 0.000004817 0.000012855 9 8 0.000006937 -0.000005240 0.000014436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137738 RMS 0.000054475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065277 RMS 0.000026581 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.53D-07 DEPred=-5.98D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.35D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00550 0.01970 0.02251 0.02977 0.07812 Eigenvalues --- 0.08147 0.11448 0.11790 0.13402 0.15999 Eigenvalues --- 0.22533 0.25274 0.32051 0.33761 0.34725 Eigenvalues --- 0.35860 0.39674 0.40618 0.45225 0.47145 Eigenvalues --- 0.75859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.48617822D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26400 -0.22827 -0.07772 0.04199 Iteration 1 RMS(Cart)= 0.00023148 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07372 0.00005 0.00014 0.00009 0.00023 2.07395 R2 2.07401 -0.00001 -0.00014 0.00007 -0.00006 2.07395 R3 2.75666 -0.00001 -0.00021 0.00007 -0.00014 2.75652 R4 2.75666 -0.00001 -0.00021 0.00007 -0.00014 2.75652 R5 2.01917 -0.00007 -0.00016 -0.00010 -0.00026 2.01891 R6 2.54251 0.00006 0.00011 0.00003 0.00013 2.54264 R7 2.65118 -0.00002 -0.00006 -0.00002 -0.00008 2.65111 R8 2.01917 -0.00006 -0.00016 -0.00010 -0.00026 2.01891 R9 2.65118 -0.00002 -0.00005 -0.00002 -0.00007 2.65111 A1 2.03395 -0.00004 -0.00041 -0.00024 -0.00065 2.03330 A2 1.89211 0.00000 0.00015 -0.00006 0.00009 1.89220 A3 1.89212 0.00000 0.00014 -0.00006 0.00008 1.89220 A4 1.89203 0.00000 0.00004 0.00012 0.00016 1.89219 A5 1.89202 0.00000 0.00006 0.00012 0.00018 1.89219 A6 1.85360 0.00004 0.00005 0.00015 0.00021 1.85381 A7 2.38582 -0.00003 -0.00031 -0.00006 -0.00038 2.38544 A8 1.96684 0.00003 0.00038 0.00000 0.00037 1.96722 A9 1.93052 0.00000 -0.00007 0.00007 0.00001 1.93053 A10 2.38584 -0.00003 -0.00032 -0.00007 -0.00039 2.38545 A11 1.93052 0.00000 -0.00006 0.00007 0.00001 1.93053 A12 1.96683 0.00003 0.00038 0.00000 0.00038 1.96721 A13 1.85507 -0.00002 0.00002 -0.00014 -0.00011 1.85496 A14 1.85507 -0.00002 0.00002 -0.00014 -0.00011 1.85496 D1 2.03016 0.00002 0.00034 -0.00019 0.00015 2.03032 D2 -2.02993 -0.00003 -0.00004 -0.00044 -0.00049 -2.03042 D3 0.00004 0.00000 0.00007 -0.00017 -0.00009 -0.00006 D4 -2.03015 -0.00002 -0.00035 0.00018 -0.00017 -2.03032 D5 2.02994 0.00002 0.00003 0.00044 0.00047 2.03041 D6 -0.00003 0.00000 -0.00008 0.00016 0.00009 0.00006 D7 -0.00009 0.00000 0.00002 0.00003 0.00005 -0.00004 D8 -3.14119 -0.00001 0.00002 -0.00030 -0.00028 -3.14147 D9 3.14111 0.00001 0.00000 0.00032 0.00032 3.14143 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 3.14127 0.00001 -0.00006 0.00033 0.00027 3.14154 D12 -0.00003 0.00000 -0.00004 0.00011 0.00007 0.00004 D13 0.00002 0.00000 0.00005 -0.00010 -0.00005 -0.00003 D14 -3.14121 -0.00001 0.00004 -0.00034 -0.00030 -3.14151 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-9.246859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0685 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.3454 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0685 -DE/DX = -0.0001 ! ! R9 R(6,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5367 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.4098 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.4106 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.4052 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.4045 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2033 -DE/DX = 0.0 ! ! A7 A(5,4,6) 136.6974 -DE/DX = 0.0 ! ! A8 A(5,4,8) 112.6919 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.6108 -DE/DX = 0.0 ! ! A10 A(4,6,7) 136.6984 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.6104 -DE/DX = 0.0 ! ! A12 A(7,6,9) 112.6912 -DE/DX = 0.0 ! ! A13 A(1,8,4) 106.2877 -DE/DX = 0.0 ! ! A14 A(1,9,6) 106.2878 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 116.3199 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -116.3065 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 0.002 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -116.3191 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 116.3071 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -0.0018 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0051 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) -179.9769 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) 179.9721 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0003 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) 179.9816 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -0.0015 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 0.001 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) -179.978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588999 0.001345 0.293014 2 1 0 2.466767 0.002391 1.383552 3 1 0 3.619400 0.001456 -0.084905 4 6 0 0.867510 -0.673568 -1.057976 5 1 0 0.291640 -1.451896 -1.509938 6 6 0 0.866867 0.671867 -1.059348 7 1 0 0.290304 1.448733 -1.512938 8 8 0 1.900627 -1.166108 -0.246601 9 8 0 1.899519 1.167041 -0.248983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097367 0.000000 3 H 1.097519 1.866796 0.000000 4 C 2.290023 2.995931 2.995901 0.000000 5 H 3.261963 3.901078 3.900890 1.068500 0.000000 6 C 2.290027 2.995937 2.995902 1.345436 2.245949 7 H 3.261962 3.901096 3.900867 2.245956 2.900631 8 O 1.458762 2.084059 2.084114 1.402945 2.065560 9 O 1.458764 2.084071 2.084106 2.259945 3.321764 6 7 8 9 6 C 0.000000 7 H 1.068498 0.000000 8 O 2.259949 3.321768 0.000000 9 O 1.402947 2.065552 2.333150 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 1.183434 -0.000021 0.000017 2 1 0 1.760712 -0.000021 -0.933238 3 1 0 1.760538 -0.000043 0.933558 4 6 0 -1.005539 0.672737 -0.000041 5 1 0 -1.738354 1.450344 0.000246 6 6 0 -1.005568 -0.672699 -0.000049 7 1 0 -1.738402 -1.450288 0.000294 8 8 0 0.307619 1.166570 -0.000023 9 8 0 0.307574 -1.166581 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841423 8.3683220 4.3917231 ********************************************************************** 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 -- -1.18420 -1.07425 -0.98205 -0.88866 -0.81681 Alpha occ. eigenvalues -- -0.66269 -0.63582 -0.58501 -0.58043 -0.50997 Alpha occ. eigenvalues -- -0.49662 -0.47090 -0.46538 -0.32463 Alpha virt. eigenvalues -- 0.02397 0.04728 0.06922 0.09752 0.14994 Alpha virt. eigenvalues -- 0.16278 0.17397 0.18076 0.19873 0.20034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18420 -1.07425 -0.98205 -0.88866 -0.81681 1 1 C 1S 0.32602 0.00000 -0.42050 0.48802 0.00000 2 1PX -0.19673 -0.00001 -0.02619 0.12651 -0.00001 3 1PY 0.00001 -0.24414 0.00000 0.00000 -0.29844 4 1PZ -0.00001 0.00000 0.00002 -0.00001 0.00000 5 2 H 1S 0.09987 0.00000 -0.19043 0.25362 0.00000 6 3 H 1S 0.09986 0.00000 -0.19038 0.25356 0.00000 7 4 C 1S 0.30237 -0.15637 0.46783 0.20707 0.35748 8 1PX 0.18265 -0.14621 -0.06713 -0.16011 -0.01302 9 1PY -0.07674 -0.11880 -0.13141 -0.21939 0.26198 10 1PZ 0.00001 -0.00001 0.00002 0.00001 0.00003 11 5 H 1S 0.06461 -0.06345 0.19131 0.07319 0.27374 12 6 C 1S 0.30237 0.15638 0.46783 0.20707 -0.35748 13 1PX 0.18265 0.14620 -0.06712 -0.16010 0.01303 14 1PY 0.07673 -0.11880 0.13141 0.21940 0.26198 15 1PZ 0.00001 0.00001 0.00003 0.00001 -0.00003 16 7 H 1S 0.06461 0.06346 0.19131 0.07318 -0.27374 17 8 O 1S 0.48036 -0.62727 -0.15192 -0.36160 -0.13939 18 1PX -0.07054 0.06800 -0.26708 0.16026 -0.40038 19 1PY -0.21671 0.09021 0.05777 -0.17370 0.06486 20 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 9 O 1S 0.48035 0.62727 -0.15193 -0.36160 0.13939 22 1PX -0.07053 -0.06800 -0.26708 0.16027 0.40038 23 1PY 0.21671 0.09021 -0.05776 0.17369 0.06485 24 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66269 -0.63582 -0.58501 -0.58043 -0.50997 1 1 C 1S 0.12192 0.00000 -0.15400 0.00002 0.07258 2 1PX 0.32924 -0.00016 -0.33031 0.00005 -0.40837 3 1PY -0.00001 -0.00001 0.00006 0.37330 0.00002 4 1PZ 0.00005 0.59817 -0.00009 0.00002 -0.00021 5 2 H 1S 0.18069 -0.32930 -0.20734 0.00002 -0.12897 6 3 H 1S 0.18068 0.32923 -0.20738 0.00004 -0.12918 7 4 C 1S 0.10198 -0.00004 0.01680 0.19202 -0.04038 8 1PX -0.26821 0.00000 -0.32715 -0.33117 -0.09702 9 1PY 0.29018 -0.00003 -0.22275 0.13395 0.42766 10 1PZ 0.00011 0.21980 -0.00003 0.00007 0.00016 11 5 H 1S 0.30210 0.00000 0.04862 0.33250 0.26280 12 6 C 1S 0.10198 -0.00004 0.01675 -0.19202 -0.04039 13 1PX -0.26822 -0.00002 -0.32705 0.33126 -0.09704 14 1PY -0.29017 0.00002 0.22280 0.13388 -0.42766 15 1PZ 0.00011 0.21980 -0.00003 -0.00007 0.00017 16 7 H 1S 0.30210 0.00002 0.04853 -0.33252 0.26280 17 8 O 1S 0.18838 -0.00002 0.17715 -0.08005 -0.13998 18 1PX 0.04348 0.00004 0.44638 0.36623 -0.00725 19 1PY 0.33248 -0.00008 0.02699 -0.12117 -0.33866 20 1PZ 0.00007 0.40543 -0.00006 0.00008 0.00000 21 9 O 1S 0.18838 -0.00003 0.17717 0.08001 -0.13997 22 1PX 0.04347 0.00006 0.44628 -0.36635 -0.00723 23 1PY -0.33248 0.00008 -0.02704 -0.12115 0.33862 24 1PZ 0.00008 0.40542 -0.00005 -0.00006 0.00001 11 12 13 14 15 O O O O V Eigenvalues -- -0.49662 -0.47090 -0.46538 -0.32463 0.02397 1 1 C 1S 0.00000 -0.00006 0.00000 0.00001 0.00000 2 1PX -0.00002 0.00011 0.00000 -0.00003 -0.00001 3 1PY -0.23908 0.00000 0.00002 0.00000 -0.00029 4 1PZ 0.00001 -0.41902 0.00000 -0.13221 0.00000 5 2 H 1S -0.00001 0.30739 0.00000 0.16662 0.00000 6 3 H 1S 0.00001 -0.30741 0.00000 -0.16667 0.00000 7 4 C 1S -0.07715 -0.00003 0.00004 0.00003 -0.00013 8 1PX -0.19893 0.00007 -0.00005 -0.00005 -0.00005 9 1PY 0.03523 -0.00018 0.00003 0.00006 -0.00012 10 1PZ 0.00001 0.47714 -0.20228 -0.47323 0.67755 11 5 H 1S 0.08374 -0.00008 0.00003 -0.00001 0.00013 12 6 C 1S 0.07715 -0.00004 -0.00004 0.00004 0.00015 13 1PX 0.19893 0.00009 0.00006 -0.00006 0.00004 14 1PY 0.03520 0.00019 0.00004 -0.00006 -0.00014 15 1PZ -0.00004 0.47714 0.20229 -0.47323 -0.67755 16 7 H 1S -0.08372 -0.00009 -0.00003 -0.00002 -0.00014 17 8 O 1S 0.19795 0.00003 0.00000 0.00000 0.00008 18 1PX 0.13528 0.00001 0.00006 -0.00002 -0.00001 19 1PY 0.60012 0.00008 0.00002 -0.00002 -0.00014 20 1PZ 0.00003 0.30010 -0.67755 0.48943 -0.20229 21 9 O 1S -0.19796 0.00003 0.00000 0.00000 -0.00009 22 1PX -0.13526 0.00000 -0.00006 -0.00001 0.00001 23 1PY 0.60015 -0.00005 0.00002 0.00002 -0.00015 24 1PZ -0.00004 0.30009 0.67756 0.48943 0.20229 16 17 18 19 20 V V V V V Eigenvalues -- 0.04728 0.06922 0.09752 0.14994 0.16278 1 1 C 1S 0.00000 -0.31427 -0.27108 0.00000 0.00000 2 1PX 0.00001 0.45186 0.45171 0.00001 0.00000 3 1PY 0.66802 -0.00001 -0.00001 0.43599 -0.12331 4 1PZ 0.00001 0.00004 0.00006 0.00001 -0.00001 5 2 H 1S 0.00000 0.08630 -0.06834 0.00001 -0.00001 6 3 H 1S 0.00000 0.08629 -0.06837 0.00000 0.00000 7 4 C 1S 0.10332 -0.14856 0.12607 -0.32224 -0.43220 8 1PX 0.28656 -0.30143 0.35549 -0.33618 0.20769 9 1PY 0.16565 -0.09382 0.10681 -0.05570 0.45045 10 1PZ 0.00030 0.00000 -0.00002 -0.00003 -0.00006 11 5 H 1S -0.12357 0.00942 0.13969 0.09882 0.21169 12 6 C 1S -0.10332 -0.14855 0.12606 0.32224 0.43221 13 1PX -0.28656 -0.30143 0.35549 0.33618 -0.20767 14 1PY 0.16566 0.09383 -0.10683 -0.05571 0.45045 15 1PZ -0.00031 -0.00001 -0.00004 0.00004 0.00007 16 7 H 1S 0.12356 0.00942 0.13970 -0.09881 -0.21170 17 8 O 1S -0.19788 0.16541 -0.02501 0.03024 -0.02513 18 1PX -0.02156 -0.15087 0.40136 -0.41745 0.08874 19 1PY 0.31898 -0.41127 -0.14718 0.00760 -0.07897 20 1PZ -0.00009 -0.00001 0.00001 -0.00001 0.00001 21 9 O 1S 0.19788 0.16541 -0.02501 -0.03024 0.02513 22 1PX 0.02157 -0.15086 0.40136 0.41745 -0.08874 23 1PY 0.31899 0.41127 0.14717 0.00758 -0.07897 24 1PZ 0.00009 0.00000 0.00001 0.00001 -0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17397 0.18076 0.19873 0.20034 1 1 C 1S -0.50724 -0.00145 0.00001 0.07310 2 1PX -0.38844 -0.00119 -0.00001 -0.03510 3 1PY 0.00001 -0.00001 0.05723 -0.00001 4 1PZ -0.00195 0.67017 0.00000 -0.00004 5 2 H 1S 0.53179 0.52046 -0.00001 -0.02594 6 3 H 1S 0.53472 -0.51745 0.00000 -0.02588 7 4 C 1S -0.00076 -0.00003 -0.06018 -0.31073 8 1PX 0.06053 0.00018 0.30155 0.16504 9 1PY 0.00451 -0.00001 -0.40580 -0.30283 10 1PZ -0.00003 0.00878 -0.00012 -0.00007 11 5 H 1S 0.04317 0.00015 0.48343 0.51926 12 6 C 1S -0.00075 -0.00002 0.06008 -0.31075 13 1PX 0.06053 0.00017 -0.30150 0.16514 14 1PY -0.00450 0.00001 -0.40569 0.30297 15 1PZ -0.00004 0.00878 0.00014 -0.00010 16 7 H 1S 0.04316 0.00015 -0.48326 0.51942 17 8 O 1S -0.03113 -0.00009 -0.02841 -0.00184 18 1PX 0.07021 0.00019 0.00122 -0.08985 19 1PY 0.00990 0.00004 0.06909 0.05180 20 1PZ 0.00023 -0.07768 0.00002 0.00001 21 9 O 1S -0.03113 -0.00009 0.02841 -0.00185 22 1PX 0.07020 0.00018 -0.00124 -0.08986 23 1PY -0.00990 -0.00004 0.06907 -0.05182 24 1PZ 0.00023 -0.07768 -0.00002 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13024 2 1PX 0.13997 0.87933 3 1PY 0.00000 0.00000 0.69036 4 1PZ 0.00003 -0.00002 0.00000 1.10173 5 2 H 1S 0.56198 0.39631 0.00000 -0.69552 0.86705 6 3 H 1S 0.56192 0.39615 -0.00001 0.69566 -0.05568 7 4 C 1S 0.01964 -0.00204 0.04324 0.00000 0.02758 8 1PX 0.04054 0.00986 -0.07301 0.00000 0.04462 9 1PY 0.04780 -0.02948 -0.01522 0.00000 0.01030 10 1PZ -0.00002 0.00002 0.00002 -0.01177 -0.00911 11 5 H 1S 0.04952 -0.06473 0.07581 -0.00001 -0.00165 12 6 C 1S 0.01964 -0.00204 -0.04324 0.00000 0.02758 13 1PX 0.04054 0.00987 0.07301 0.00000 0.04462 14 1PY -0.04780 0.02948 -0.01522 0.00000 -0.01030 15 1PZ -0.00002 0.00002 -0.00001 -0.01177 -0.00911 16 7 H 1S 0.04952 -0.06473 -0.07581 -0.00001 -0.00165 17 8 O 1S 0.05909 -0.15120 0.23507 -0.00001 0.00114 18 1PX 0.20713 -0.17800 0.41456 -0.00001 0.00138 19 1PY -0.33582 0.51595 -0.46019 0.00004 0.04299 20 1PZ 0.00001 -0.00001 0.00001 0.10413 0.08062 21 9 O 1S 0.05909 -0.15121 -0.23507 -0.00001 0.00114 22 1PX 0.20714 -0.17804 -0.41457 -0.00002 0.00137 23 1PY 0.33582 -0.51596 -0.46016 -0.00005 -0.04299 24 1PZ 0.00001 -0.00001 -0.00001 0.10413 0.08062 6 7 8 9 10 6 3 H 1S 0.86704 7 4 C 1S 0.02757 1.12109 8 1PX 0.04462 -0.13659 0.84534 9 1PY 0.01029 0.02741 -0.10785 0.97988 10 1PZ 0.00912 -0.00001 0.00002 -0.00002 1.08169 11 5 H 1S -0.00165 0.62074 -0.51249 0.53962 0.00014 12 6 C 1S 0.02757 0.34083 -0.01642 -0.51350 -0.00009 13 1PX 0.04462 -0.01640 0.16205 0.04175 0.00009 14 1PY -0.01029 0.51350 -0.04177 -0.57219 0.00007 15 1PZ 0.00912 -0.00006 0.00008 -0.00007 0.91800 16 7 H 1S -0.00165 -0.03993 -0.02819 0.03269 0.00005 17 8 O 1S 0.00114 0.08950 0.28319 0.10406 0.00000 18 1PX 0.00138 -0.38949 -0.66106 -0.28742 0.00002 19 1PY 0.04299 -0.17384 -0.34817 0.00794 0.00001 20 1PZ -0.08064 -0.00003 -0.00001 -0.00002 0.27549 21 9 O 1S 0.00114 0.01902 -0.03943 -0.03297 0.00000 22 1PX 0.00138 -0.01403 -0.04923 -0.05082 0.00000 23 1PY -0.04299 -0.06811 -0.02496 0.03680 0.00001 24 1PZ -0.08064 0.00002 -0.00003 0.00002 -0.27276 11 12 13 14 15 11 5 H 1S 0.81070 12 6 C 1S -0.03993 1.12109 13 1PX -0.02819 -0.13659 0.84534 14 1PY -0.03269 -0.02740 0.10786 0.97987 15 1PZ 0.00004 -0.00002 0.00002 0.00002 1.08169 16 7 H 1S 0.02457 0.62074 -0.51251 -0.53960 0.00017 17 8 O 1S -0.00830 0.01902 -0.03943 0.03297 0.00000 18 1PX 0.01639 -0.01403 -0.04922 0.05082 0.00000 19 1PY 0.03818 0.06811 0.02497 0.03680 -0.00001 20 1PZ 0.00000 0.00003 -0.00003 -0.00002 -0.27276 21 9 O 1S 0.02525 0.08950 0.28319 -0.10407 0.00000 22 1PX -0.06043 -0.38948 -0.66104 0.28745 0.00002 23 1PY 0.04979 0.17386 0.34819 0.00792 -0.00001 24 1PZ -0.00002 -0.00003 0.00000 0.00002 0.27549 16 17 18 19 20 16 7 H 1S 0.81070 17 8 O 1S 0.02525 1.85906 18 1PX -0.06044 0.09527 1.24109 19 1PY -0.04979 0.25524 0.03591 1.38720 20 1PZ -0.00003 0.00000 -0.00003 0.00000 1.90609 21 9 O 1S -0.00830 0.02510 0.05279 0.00376 0.00000 22 1PX 0.01639 0.05279 -0.02849 -0.03197 0.00000 23 1PY -0.03818 -0.00376 0.03198 0.16154 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.06977 21 22 23 24 21 9 O 1S 1.85906 22 1PX 0.09526 1.24109 23 1PY -0.25524 -0.03590 1.38720 24 1PZ 0.00000 -0.00003 0.00000 1.90609 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13024 2 1PX 0.00000 0.87933 3 1PY 0.00000 0.00000 0.69036 4 1PZ 0.00000 0.00000 0.00000 1.10173 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86705 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 6 7 8 9 10 6 3 H 1S 0.86704 7 4 C 1S 0.00000 1.12109 8 1PX 0.00000 0.00000 0.84534 9 1PY 0.00000 0.00000 0.00000 0.97988 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.08169 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 11 12 13 14 15 11 5 H 1S 0.81070 12 6 C 1S 0.00000 1.12109 13 1PX 0.00000 0.00000 0.84534 14 1PY 0.00000 0.00000 0.00000 0.97987 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.08169 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 16 17 18 19 20 16 7 H 1S 0.81070 17 8 O 1S 0.00000 1.85906 18 1PX 0.00000 0.00000 1.24109 19 1PY 0.00000 0.00000 0.00000 1.38720 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90609 21 9 O 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 21 22 23 24 21 9 O 1S 1.85906 22 1PX 0.00000 1.24109 23 1PY 0.00000 0.00000 1.38720 24 1PZ 0.00000 0.00000 0.00000 1.90609 Gross orbital populations: 1 1 1 C 1S 1.13024 2 1PX 0.87933 3 1PY 0.69036 4 1PZ 1.10173 5 2 H 1S 0.86705 6 3 H 1S 0.86704 7 4 C 1S 1.12109 8 1PX 0.84534 9 1PY 0.97988 10 1PZ 1.08169 11 5 H 1S 0.81070 12 6 C 1S 1.12109 13 1PX 0.84534 14 1PY 0.97987 15 1PZ 1.08169 16 7 H 1S 0.81070 17 8 O 1S 1.85906 18 1PX 1.24109 19 1PY 1.38720 20 1PZ 1.90609 21 9 O 1S 1.85906 22 1PX 1.24109 23 1PY 1.38720 24 1PZ 1.90609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801656 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867048 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.027995 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810701 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027995 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810701 0.000000 0.000000 8 O 0.000000 6.393432 0.000000 9 O 0.000000 0.000000 6.393435 Mulliken charges: 1 1 C 0.198344 2 H 0.132952 3 H 0.132963 4 C -0.027995 5 H 0.189299 6 C -0.027995 7 H 0.189299 8 O -0.393432 9 O -0.393435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464258 4 C 0.161304 6 C 0.161305 8 O -0.393432 9 O -0.393435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3966 Y= 0.0000 Z= 0.0009 Tot= 0.3966 N-N= 1.171028538953D+02 E-N=-1.997889895734D+02 KE=-1.523796060696D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184197 -0.968047 2 O -1.074247 -0.819347 3 O -0.982045 -0.883916 4 O -0.888655 -0.756541 5 O -0.816813 -0.678260 6 O -0.662689 -0.555687 7 O -0.635817 -0.525328 8 O -0.585013 -0.417064 9 O -0.580428 -0.466667 10 O -0.509970 -0.395694 11 O -0.496624 -0.284996 12 O -0.470902 -0.400959 13 O -0.465376 -0.252202 14 O -0.324632 -0.214271 15 V 0.023966 -0.208789 16 V 0.047283 -0.141189 17 V 0.069225 -0.101639 18 V 0.097523 -0.085584 19 V 0.149941 -0.060802 20 V 0.162778 -0.154495 21 V 0.173974 -0.233497 22 V 0.180764 -0.205786 23 V 0.198732 -0.178607 24 V 0.200342 -0.206321 Total kinetic energy from orbitals=-1.523796060696D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C3H4O2|YTL14|02-Mar-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,2.5889990585,0.0013448416,0.2930139 505|H,2.4667667312,0.0023910736,1.3835519956|H,3.6193996147,0.00145618 44,-0.0849045876|C,0.8675103715,-0.6735678314,-1.0579761562|H,0.291639 6382,-1.4518960713,-1.5099379106|C,0.8668665348,0.6718672199,-1.059348 2028|H,0.2903042293,1.4487333469,-1.5129381813|O,1.9006269622,-1.16610 77949,-0.2466006127|O,1.8995188596,1.1670410313,-0.248983295||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=4.028e-009|RMSF=5.448e-0 05|Dipole=-0.1225076,-0.0001574,-0.0966127|PG=C01 [X(C3H4O2)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:52:48 2017. 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxole_opt_and_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5889990585,0.0013448416,0.2930139505 H,0,2.4667667312,0.0023910736,1.3835519956 H,0,3.6193996147,0.0014561844,-0.0849045876 C,0,0.8675103715,-0.6735678314,-1.0579761562 H,0,0.2916396382,-1.4518960713,-1.5099379106 C,0,0.8668665348,0.6718672199,-1.0593482028 H,0,0.2903042293,1.4487333469,-1.5129381813 O,0,1.9006269622,-1.1661077949,-0.2466006127 O,0,1.8995188596,1.1670410313,-0.248983295 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4588 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0685 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3454 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.4029 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0685 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.4029 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.5367 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.4098 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.4106 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 108.4052 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.4045 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2033 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 136.6974 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 112.6919 calculate D2E/DX2 analytically ! ! A9 A(6,4,8) 110.6108 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 136.6984 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 110.6104 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 112.6912 calculate D2E/DX2 analytically ! ! A13 A(1,8,4) 106.2877 calculate D2E/DX2 analytically ! ! A14 A(1,9,6) 106.2878 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 116.3199 calculate D2E/DX2 analytically ! ! D2 D(3,1,8,4) -116.3065 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,4) 0.002 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,6) -116.3191 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,6) 116.3071 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,6) -0.0018 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0051 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) -179.9769 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) 179.9721 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,9) 0.0003 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,1) 179.9816 calculate D2E/DX2 analytically ! ! D12 D(6,4,8,1) -0.0015 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,1) 0.001 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,1) -179.978 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 2.588999 0.001345 0.293014 2 1 0 2.466767 0.002391 1.383552 3 1 0 3.619400 0.001456 -0.084905 4 6 0 0.867510 -0.673568 -1.057976 5 1 0 0.291640 -1.451896 -1.509938 6 6 0 0.866867 0.671867 -1.059348 7 1 0 0.290304 1.448733 -1.512938 8 8 0 1.900627 -1.166108 -0.246601 9 8 0 1.899519 1.167041 -0.248983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097367 0.000000 3 H 1.097519 1.866796 0.000000 4 C 2.290023 2.995931 2.995901 0.000000 5 H 3.261963 3.901078 3.900890 1.068500 0.000000 6 C 2.290027 2.995937 2.995902 1.345436 2.245949 7 H 3.261962 3.901096 3.900867 2.245956 2.900631 8 O 1.458762 2.084059 2.084114 1.402945 2.065560 9 O 1.458764 2.084071 2.084106 2.259945 3.321764 6 7 8 9 6 C 0.000000 7 H 1.068498 0.000000 8 O 2.259949 3.321768 0.000000 9 O 1.402947 2.065552 2.333150 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 1.183434 -0.000021 0.000017 2 1 0 1.760712 -0.000021 -0.933238 3 1 0 1.760538 -0.000043 0.933558 4 6 0 -1.005539 0.672737 -0.000041 5 1 0 -1.738354 1.450344 0.000246 6 6 0 -1.005568 -0.672699 -0.000049 7 1 0 -1.738402 -1.450288 0.000294 8 8 0 0.307619 1.166570 -0.000023 9 8 0 0.307574 -1.166581 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841423 8.3683220 4.3917231 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.236365829287 -0.000040376119 0.000032019638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.327262795586 -0.000039301790 -1.763564846292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.326934327197 -0.000081421228 1.764168764152 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.900193077370 1.271287847160 -0.000077987483 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.285013669359 2.740752236263 0.000464875283 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.900247873096 -1.271217541966 -0.000093315540 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.285102883475 -2.740646488751 0.000556086860 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 O8 Shell 8 SP 6 bf 17 - 20 0.581316387015 2.204497264654 -0.000043444305 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 O9 Shell 9 SP 6 bf 21 - 24 0.581229882625 -2.204517839521 -0.000055203157 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 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 117.1028538953 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_dioxole_opt_and_freq.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=888082. 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) = -0.880312684725E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -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=8.76D-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=5.30D-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=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.93D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.25D-10 Max=4.34D-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 -- -1.18420 -1.07425 -0.98205 -0.88866 -0.81681 Alpha occ. eigenvalues -- -0.66269 -0.63582 -0.58501 -0.58043 -0.50997 Alpha occ. eigenvalues -- -0.49662 -0.47090 -0.46538 -0.32463 Alpha virt. eigenvalues -- 0.02397 0.04728 0.06922 0.09752 0.14994 Alpha virt. eigenvalues -- 0.16278 0.17397 0.18076 0.19873 0.20034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18420 -1.07425 -0.98205 -0.88866 -0.81681 1 1 C 1S 0.32602 0.00000 -0.42050 0.48802 0.00000 2 1PX -0.19673 -0.00001 -0.02619 0.12651 -0.00001 3 1PY 0.00001 -0.24414 0.00000 0.00000 -0.29844 4 1PZ -0.00001 0.00000 0.00002 -0.00001 0.00000 5 2 H 1S 0.09987 0.00000 -0.19043 0.25362 0.00000 6 3 H 1S 0.09986 0.00000 -0.19038 0.25356 0.00000 7 4 C 1S 0.30237 -0.15637 0.46783 0.20707 0.35748 8 1PX 0.18265 -0.14621 -0.06713 -0.16011 -0.01302 9 1PY -0.07674 -0.11880 -0.13141 -0.21939 0.26198 10 1PZ 0.00001 -0.00001 0.00002 0.00001 0.00003 11 5 H 1S 0.06461 -0.06345 0.19131 0.07319 0.27374 12 6 C 1S 0.30237 0.15638 0.46783 0.20707 -0.35748 13 1PX 0.18265 0.14620 -0.06712 -0.16010 0.01303 14 1PY 0.07673 -0.11880 0.13141 0.21940 0.26198 15 1PZ 0.00001 0.00001 0.00003 0.00001 -0.00003 16 7 H 1S 0.06461 0.06346 0.19131 0.07318 -0.27374 17 8 O 1S 0.48036 -0.62727 -0.15192 -0.36160 -0.13939 18 1PX -0.07054 0.06800 -0.26708 0.16026 -0.40038 19 1PY -0.21671 0.09021 0.05777 -0.17370 0.06486 20 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 9 O 1S 0.48035 0.62727 -0.15193 -0.36160 0.13939 22 1PX -0.07053 -0.06800 -0.26708 0.16027 0.40038 23 1PY 0.21671 0.09021 -0.05776 0.17369 0.06485 24 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66269 -0.63582 -0.58501 -0.58043 -0.50997 1 1 C 1S 0.12192 0.00000 -0.15400 0.00002 0.07258 2 1PX 0.32924 -0.00016 -0.33031 0.00005 -0.40837 3 1PY -0.00001 -0.00001 0.00006 0.37330 0.00002 4 1PZ 0.00005 0.59817 -0.00009 0.00002 -0.00021 5 2 H 1S 0.18069 -0.32930 -0.20734 0.00002 -0.12897 6 3 H 1S 0.18068 0.32923 -0.20738 0.00004 -0.12918 7 4 C 1S 0.10198 -0.00004 0.01680 0.19202 -0.04038 8 1PX -0.26821 0.00000 -0.32715 -0.33117 -0.09702 9 1PY 0.29018 -0.00003 -0.22275 0.13395 0.42766 10 1PZ 0.00011 0.21980 -0.00003 0.00007 0.00016 11 5 H 1S 0.30210 0.00000 0.04862 0.33250 0.26280 12 6 C 1S 0.10198 -0.00004 0.01675 -0.19202 -0.04039 13 1PX -0.26822 -0.00002 -0.32705 0.33126 -0.09704 14 1PY -0.29017 0.00002 0.22280 0.13388 -0.42766 15 1PZ 0.00011 0.21980 -0.00003 -0.00007 0.00017 16 7 H 1S 0.30210 0.00002 0.04853 -0.33252 0.26280 17 8 O 1S 0.18838 -0.00002 0.17715 -0.08005 -0.13998 18 1PX 0.04348 0.00004 0.44638 0.36623 -0.00725 19 1PY 0.33248 -0.00008 0.02699 -0.12117 -0.33866 20 1PZ 0.00007 0.40543 -0.00006 0.00008 0.00000 21 9 O 1S 0.18838 -0.00003 0.17717 0.08001 -0.13997 22 1PX 0.04347 0.00006 0.44628 -0.36635 -0.00723 23 1PY -0.33248 0.00008 -0.02704 -0.12115 0.33862 24 1PZ 0.00008 0.40542 -0.00005 -0.00006 0.00001 11 12 13 14 15 O O O O V Eigenvalues -- -0.49662 -0.47090 -0.46538 -0.32463 0.02397 1 1 C 1S 0.00000 -0.00006 0.00000 0.00001 0.00000 2 1PX -0.00002 0.00011 0.00000 -0.00003 -0.00001 3 1PY -0.23908 0.00000 0.00002 0.00000 -0.00029 4 1PZ 0.00001 -0.41902 0.00000 -0.13221 0.00000 5 2 H 1S -0.00001 0.30739 0.00000 0.16662 0.00000 6 3 H 1S 0.00001 -0.30741 0.00000 -0.16667 0.00000 7 4 C 1S -0.07715 -0.00003 0.00004 0.00003 -0.00013 8 1PX -0.19893 0.00007 -0.00005 -0.00005 -0.00005 9 1PY 0.03523 -0.00018 0.00003 0.00006 -0.00012 10 1PZ 0.00001 0.47714 -0.20228 -0.47323 0.67755 11 5 H 1S 0.08374 -0.00008 0.00003 -0.00001 0.00013 12 6 C 1S 0.07715 -0.00004 -0.00004 0.00004 0.00015 13 1PX 0.19893 0.00009 0.00006 -0.00006 0.00004 14 1PY 0.03520 0.00019 0.00004 -0.00006 -0.00014 15 1PZ -0.00004 0.47714 0.20229 -0.47323 -0.67755 16 7 H 1S -0.08372 -0.00009 -0.00003 -0.00002 -0.00014 17 8 O 1S 0.19795 0.00003 0.00000 0.00000 0.00008 18 1PX 0.13528 0.00001 0.00006 -0.00002 -0.00001 19 1PY 0.60012 0.00008 0.00002 -0.00002 -0.00014 20 1PZ 0.00003 0.30010 -0.67755 0.48943 -0.20229 21 9 O 1S -0.19796 0.00003 0.00000 0.00000 -0.00009 22 1PX -0.13526 0.00000 -0.00006 -0.00001 0.00001 23 1PY 0.60015 -0.00005 0.00002 0.00002 -0.00015 24 1PZ -0.00004 0.30009 0.67756 0.48943 0.20229 16 17 18 19 20 V V V V V Eigenvalues -- 0.04728 0.06922 0.09752 0.14994 0.16278 1 1 C 1S 0.00000 -0.31427 -0.27108 0.00000 0.00000 2 1PX 0.00001 0.45186 0.45171 0.00001 0.00000 3 1PY 0.66802 -0.00001 -0.00001 0.43599 -0.12331 4 1PZ 0.00001 0.00004 0.00006 0.00001 -0.00001 5 2 H 1S 0.00000 0.08630 -0.06834 0.00001 -0.00001 6 3 H 1S 0.00000 0.08629 -0.06837 0.00000 0.00000 7 4 C 1S 0.10332 -0.14856 0.12607 -0.32224 -0.43220 8 1PX 0.28656 -0.30143 0.35549 -0.33618 0.20769 9 1PY 0.16565 -0.09382 0.10681 -0.05570 0.45045 10 1PZ 0.00030 0.00000 -0.00002 -0.00003 -0.00006 11 5 H 1S -0.12357 0.00942 0.13969 0.09882 0.21169 12 6 C 1S -0.10332 -0.14855 0.12606 0.32224 0.43221 13 1PX -0.28656 -0.30143 0.35549 0.33618 -0.20767 14 1PY 0.16566 0.09383 -0.10683 -0.05571 0.45045 15 1PZ -0.00031 -0.00001 -0.00004 0.00004 0.00007 16 7 H 1S 0.12356 0.00942 0.13970 -0.09881 -0.21170 17 8 O 1S -0.19788 0.16541 -0.02501 0.03024 -0.02513 18 1PX -0.02156 -0.15087 0.40136 -0.41745 0.08874 19 1PY 0.31898 -0.41127 -0.14718 0.00760 -0.07897 20 1PZ -0.00009 -0.00001 0.00001 -0.00001 0.00001 21 9 O 1S 0.19788 0.16541 -0.02501 -0.03024 0.02513 22 1PX 0.02157 -0.15086 0.40136 0.41745 -0.08874 23 1PY 0.31899 0.41127 0.14717 0.00758 -0.07897 24 1PZ 0.00009 0.00000 0.00001 0.00001 -0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17397 0.18076 0.19873 0.20034 1 1 C 1S -0.50724 -0.00145 0.00001 0.07310 2 1PX -0.38844 -0.00119 -0.00001 -0.03510 3 1PY 0.00001 -0.00001 0.05723 -0.00001 4 1PZ -0.00195 0.67017 0.00000 -0.00004 5 2 H 1S 0.53179 0.52046 -0.00001 -0.02594 6 3 H 1S 0.53472 -0.51745 0.00000 -0.02588 7 4 C 1S -0.00076 -0.00003 -0.06018 -0.31073 8 1PX 0.06053 0.00018 0.30155 0.16504 9 1PY 0.00451 -0.00001 -0.40580 -0.30283 10 1PZ -0.00003 0.00878 -0.00012 -0.00007 11 5 H 1S 0.04317 0.00015 0.48343 0.51926 12 6 C 1S -0.00075 -0.00002 0.06008 -0.31075 13 1PX 0.06053 0.00017 -0.30150 0.16514 14 1PY -0.00450 0.00001 -0.40569 0.30297 15 1PZ -0.00004 0.00878 0.00014 -0.00010 16 7 H 1S 0.04316 0.00015 -0.48326 0.51942 17 8 O 1S -0.03113 -0.00009 -0.02841 -0.00184 18 1PX 0.07021 0.00019 0.00122 -0.08985 19 1PY 0.00990 0.00004 0.06909 0.05180 20 1PZ 0.00023 -0.07768 0.00002 0.00001 21 9 O 1S -0.03113 -0.00009 0.02841 -0.00185 22 1PX 0.07020 0.00018 -0.00124 -0.08986 23 1PY -0.00990 -0.00004 0.06907 -0.05182 24 1PZ 0.00023 -0.07768 -0.00002 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13024 2 1PX 0.13997 0.87933 3 1PY 0.00000 0.00000 0.69036 4 1PZ 0.00003 -0.00002 0.00000 1.10173 5 2 H 1S 0.56198 0.39631 0.00000 -0.69552 0.86705 6 3 H 1S 0.56192 0.39615 -0.00001 0.69566 -0.05568 7 4 C 1S 0.01964 -0.00204 0.04324 0.00000 0.02758 8 1PX 0.04054 0.00986 -0.07301 0.00000 0.04462 9 1PY 0.04780 -0.02948 -0.01522 0.00000 0.01030 10 1PZ -0.00002 0.00002 0.00002 -0.01177 -0.00911 11 5 H 1S 0.04952 -0.06473 0.07581 -0.00001 -0.00165 12 6 C 1S 0.01964 -0.00204 -0.04324 0.00000 0.02758 13 1PX 0.04054 0.00987 0.07301 0.00000 0.04462 14 1PY -0.04780 0.02948 -0.01522 0.00000 -0.01030 15 1PZ -0.00002 0.00002 -0.00001 -0.01177 -0.00911 16 7 H 1S 0.04952 -0.06473 -0.07581 -0.00001 -0.00165 17 8 O 1S 0.05909 -0.15120 0.23507 -0.00001 0.00114 18 1PX 0.20713 -0.17800 0.41456 -0.00001 0.00138 19 1PY -0.33582 0.51595 -0.46019 0.00004 0.04299 20 1PZ 0.00001 -0.00001 0.00001 0.10413 0.08062 21 9 O 1S 0.05909 -0.15121 -0.23507 -0.00001 0.00114 22 1PX 0.20714 -0.17804 -0.41457 -0.00002 0.00137 23 1PY 0.33582 -0.51596 -0.46016 -0.00005 -0.04299 24 1PZ 0.00001 -0.00001 -0.00001 0.10413 0.08062 6 7 8 9 10 6 3 H 1S 0.86704 7 4 C 1S 0.02757 1.12109 8 1PX 0.04462 -0.13659 0.84534 9 1PY 0.01029 0.02741 -0.10785 0.97988 10 1PZ 0.00912 -0.00001 0.00002 -0.00002 1.08169 11 5 H 1S -0.00165 0.62074 -0.51249 0.53962 0.00014 12 6 C 1S 0.02757 0.34083 -0.01642 -0.51350 -0.00009 13 1PX 0.04462 -0.01640 0.16205 0.04175 0.00009 14 1PY -0.01029 0.51350 -0.04177 -0.57219 0.00007 15 1PZ 0.00912 -0.00006 0.00008 -0.00007 0.91800 16 7 H 1S -0.00165 -0.03993 -0.02819 0.03269 0.00005 17 8 O 1S 0.00114 0.08950 0.28319 0.10406 0.00000 18 1PX 0.00138 -0.38949 -0.66106 -0.28742 0.00002 19 1PY 0.04299 -0.17384 -0.34817 0.00794 0.00001 20 1PZ -0.08064 -0.00003 -0.00001 -0.00002 0.27549 21 9 O 1S 0.00114 0.01902 -0.03943 -0.03297 0.00000 22 1PX 0.00138 -0.01403 -0.04923 -0.05082 0.00000 23 1PY -0.04299 -0.06811 -0.02496 0.03680 0.00001 24 1PZ -0.08064 0.00002 -0.00003 0.00002 -0.27276 11 12 13 14 15 11 5 H 1S 0.81070 12 6 C 1S -0.03993 1.12109 13 1PX -0.02819 -0.13659 0.84534 14 1PY -0.03269 -0.02740 0.10786 0.97987 15 1PZ 0.00004 -0.00002 0.00002 0.00002 1.08169 16 7 H 1S 0.02457 0.62074 -0.51251 -0.53960 0.00017 17 8 O 1S -0.00830 0.01902 -0.03943 0.03297 0.00000 18 1PX 0.01639 -0.01403 -0.04922 0.05082 0.00000 19 1PY 0.03818 0.06811 0.02497 0.03680 -0.00001 20 1PZ 0.00000 0.00003 -0.00003 -0.00002 -0.27276 21 9 O 1S 0.02525 0.08950 0.28319 -0.10407 0.00000 22 1PX -0.06043 -0.38948 -0.66104 0.28745 0.00002 23 1PY 0.04979 0.17386 0.34819 0.00792 -0.00001 24 1PZ -0.00002 -0.00003 0.00000 0.00002 0.27549 16 17 18 19 20 16 7 H 1S 0.81070 17 8 O 1S 0.02525 1.85906 18 1PX -0.06044 0.09527 1.24109 19 1PY -0.04979 0.25524 0.03591 1.38720 20 1PZ -0.00003 0.00000 -0.00003 0.00000 1.90609 21 9 O 1S -0.00830 0.02510 0.05279 0.00376 0.00000 22 1PX 0.01639 0.05279 -0.02849 -0.03197 0.00000 23 1PY -0.03818 -0.00376 0.03198 0.16154 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.06977 21 22 23 24 21 9 O 1S 1.85906 22 1PX 0.09526 1.24109 23 1PY -0.25524 -0.03590 1.38720 24 1PZ 0.00000 -0.00003 0.00000 1.90609 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13024 2 1PX 0.00000 0.87933 3 1PY 0.00000 0.00000 0.69036 4 1PZ 0.00000 0.00000 0.00000 1.10173 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86705 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 6 7 8 9 10 6 3 H 1S 0.86704 7 4 C 1S 0.00000 1.12109 8 1PX 0.00000 0.00000 0.84534 9 1PY 0.00000 0.00000 0.00000 0.97988 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.08169 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 11 12 13 14 15 11 5 H 1S 0.81070 12 6 C 1S 0.00000 1.12109 13 1PX 0.00000 0.00000 0.84534 14 1PY 0.00000 0.00000 0.00000 0.97987 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.08169 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 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 16 17 18 19 20 16 7 H 1S 0.81070 17 8 O 1S 0.00000 1.85906 18 1PX 0.00000 0.00000 1.24109 19 1PY 0.00000 0.00000 0.00000 1.38720 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90609 21 9 O 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 21 22 23 24 21 9 O 1S 1.85906 22 1PX 0.00000 1.24109 23 1PY 0.00000 0.00000 1.38720 24 1PZ 0.00000 0.00000 0.00000 1.90609 Gross orbital populations: 1 1 1 C 1S 1.13024 2 1PX 0.87933 3 1PY 0.69036 4 1PZ 1.10173 5 2 H 1S 0.86705 6 3 H 1S 0.86704 7 4 C 1S 1.12109 8 1PX 0.84534 9 1PY 0.97988 10 1PZ 1.08169 11 5 H 1S 0.81070 12 6 C 1S 1.12109 13 1PX 0.84534 14 1PY 0.97987 15 1PZ 1.08169 16 7 H 1S 0.81070 17 8 O 1S 1.85906 18 1PX 1.24109 19 1PY 1.38720 20 1PZ 1.90609 21 9 O 1S 1.85906 22 1PX 1.24109 23 1PY 1.38720 24 1PZ 1.90609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801656 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867048 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867037 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.027995 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810701 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027995 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810701 0.000000 0.000000 8 O 0.000000 6.393432 0.000000 9 O 0.000000 0.000000 6.393435 Mulliken charges: 1 1 C 0.198344 2 H 0.132952 3 H 0.132963 4 C -0.027995 5 H 0.189299 6 C -0.027995 7 H 0.189299 8 O -0.393432 9 O -0.393435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464258 4 C 0.161304 6 C 0.161305 8 O -0.393432 9 O -0.393435 APT charges: 1 1 C 0.361085 2 H 0.094061 3 H 0.094076 4 C 0.081410 5 H 0.236863 6 C 0.081409 7 H 0.236863 8 O -0.592881 9 O -0.592882 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549222 4 C 0.318273 6 C 0.318273 8 O -0.592881 9 O -0.592882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3966 Y= 0.0000 Z= 0.0009 Tot= 0.3966 N-N= 1.171028538953D+02 E-N=-1.997889895759D+02 KE=-1.523796060747D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184197 -0.968047 2 O -1.074247 -0.819347 3 O -0.982045 -0.883916 4 O -0.888655 -0.756541 5 O -0.816813 -0.678260 6 O -0.662689 -0.555687 7 O -0.635817 -0.525328 8 O -0.585013 -0.417064 9 O -0.580428 -0.466667 10 O -0.509970 -0.395694 11 O -0.496624 -0.284996 12 O -0.470902 -0.400959 13 O -0.465376 -0.252202 14 O -0.324632 -0.214271 15 V 0.023966 -0.208789 16 V 0.047283 -0.141189 17 V 0.069225 -0.101639 18 V 0.097523 -0.085584 19 V 0.149941 -0.060802 20 V 0.162778 -0.154495 21 V 0.173974 -0.233497 22 V 0.180764 -0.205786 23 V 0.198732 -0.178607 24 V 0.200342 -0.206321 Total kinetic energy from orbitals=-1.523796060747D+01 Exact polarizability: 32.808 0.000 47.204 0.001 0.000 11.152 Approx polarizability: 25.496 0.000 38.700 0.000 0.000 6.709 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 --- -0.1171 -0.0829 -0.0005 2.5103 3.9427 4.2748 Low frequencies --- 215.3259 404.8053 695.3851 Diagonal vibrational polarizability: 4.3760502 5.1847677 21.5879804 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 -- 215.3259 404.8053 695.3851 Red. masses -- 2.8368 2.9036 6.8771 Frc consts -- 0.0775 0.2803 1.9593 IR Inten -- 31.2923 0.0000 0.7691 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 1 0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 -0.03 3 1 -0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 0.03 4 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 0.02 0.00 5 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 -0.34 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 -0.02 0.00 7 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 0.34 0.00 8 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.7701 797.8566 826.5562 Red. masses -- 1.5043 8.3755 1.1867 Frc consts -- 0.5584 3.1413 0.4777 IR Inten -- 0.0002 5.3988 81.1630 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 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 3 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 4 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 7 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 8 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.3577 987.9165 1023.2247 Red. masses -- 2.3228 1.4895 1.0389 Frc consts -- 1.3073 0.8565 0.6408 IR Inten -- 79.0662 2.8864 0.0001 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 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 3 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 4 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1046.0089 1047.0949 1121.3333 Red. masses -- 2.1387 6.2567 2.4467 Frc consts -- 1.3787 4.0417 1.8126 IR Inten -- 27.2870 57.9423 2.2327 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 1 0.24 0.00 0.02 0.00 0.35 0.00 0.15 0.00 0.04 3 1 0.24 0.00 -0.02 0.00 0.36 0.00 0.15 0.00 -0.04 4 6 -0.03 -0.02 0.00 0.34 0.00 0.00 -0.16 0.01 0.00 5 1 -0.46 -0.43 0.00 0.37 0.13 0.00 0.37 0.53 0.00 6 6 -0.03 0.02 0.00 -0.34 0.00 0.00 -0.16 -0.01 0.00 7 1 -0.46 0.43 0.00 -0.37 0.13 0.00 0.37 -0.53 0.00 8 8 -0.07 0.07 0.00 -0.24 0.07 0.00 0.04 0.15 0.00 9 8 -0.07 -0.07 0.00 0.24 0.07 0.00 0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.1523 1197.8300 1284.4344 Red. masses -- 3.2732 1.2757 1.1297 Frc consts -- 2.6905 1.0784 1.0981 IR Inten -- 145.6871 2.5685 3.3419 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 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 3 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 4 6 0.17 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 6 0.17 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 7 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 8 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1306.9094 1699.0430 2659.6483 Red. masses -- 1.6731 7.5793 1.0965 Frc consts -- 1.6837 12.8910 4.5701 IR Inten -- 27.1837 18.4838 39.0952 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 1 0.00 -0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.57 3 1 0.00 -0.63 0.00 0.02 0.00 0.02 0.41 0.00 0.58 4 6 0.09 0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 5 1 -0.19 -0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 6 -0.09 0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 7 1 0.19 -0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 8 8 -0.06 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 9 8 0.06 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2697.0019 2770.4137 2784.2113 Red. masses -- 1.0397 1.0757 1.0954 Frc consts -- 4.4559 4.8645 5.0031 IR Inten -- 32.8171 236.8221 131.3070 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 1 -0.38 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 -0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 5 1 -0.02 0.02 0.00 -0.49 0.51 0.00 0.49 -0.51 0.00 6 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 7 1 -0.02 -0.02 0.00 0.49 0.51 0.00 0.49 0.51 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.82032 215.66345 410.94148 X 0.00006 1.00000 -0.00001 Y 1.00000 -0.00006 0.00000 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41677 0.40162 0.21077 Rotational constants (GHZ): 8.68414 8.36832 4.39172 Zero-point vibrational energy 164589.9 (Joules/Mol) 39.33793 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.81 582.42 1000.50 1142.06 1147.94 (Kelvin) 1189.23 1406.20 1421.39 1472.19 1504.97 1506.53 1613.35 1699.41 1723.41 1848.01 1880.35 2444.54 3826.64 3880.38 3986.00 4005.85 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066965 Thermal correction to Enthalpy= 0.067909 Thermal correction to Gibbs Free Energy= 0.035756 Sum of electronic and zero-point Energies= -0.025342 Sum of electronic and thermal Energies= -0.021066 Sum of electronic and thermal Enthalpies= -0.020122 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.830 67.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.869 4.508 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.357716D-16 -16.446461 -37.869376 Total V=0 0.244571D+13 12.388404 28.525355 Vib (Bot) 0.306496D-28 -28.513575 -65.654932 Vib (Bot) 1 0.920408D+00 -0.036020 -0.082938 Vib (Bot) 2 0.438747D+00 -0.357785 -0.823831 Vib (V=0) 0.209551D+01 0.321290 0.739799 Vib (V=0) 1 0.154745D+01 0.189617 0.436608 Vib (V=0) 2 0.116521D+01 0.066403 0.152898 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485812D+05 4.686469 10.790993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081880 0.000000619 -0.000137738 2 1 0.000031935 0.000000841 0.000056811 3 1 0.000004286 -0.000000465 0.000043745 4 6 0.000004205 -0.000134547 -0.000018994 5 1 0.000010403 0.000067889 0.000024155 6 6 0.000009529 0.000134473 -0.000020477 7 1 0.000008210 -0.000068389 0.000025206 8 8 0.000006375 0.000004817 0.000012854 9 8 0.000006937 -0.000005239 0.000014437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137738 RMS 0.000054476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065277 RMS 0.000026581 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 --- 0.00541 0.00919 0.02380 0.02708 0.05655 Eigenvalues --- 0.07580 0.07801 0.08287 0.08822 0.09278 Eigenvalues --- 0.18554 0.23973 0.25105 0.25623 0.27003 Eigenvalues --- 0.27872 0.30403 0.33112 0.34806 0.43309 Eigenvalues --- 0.69016 Angle between quadratic step and forces= 41.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025775 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07372 0.00005 0.00000 0.00025 0.00025 2.07398 R2 2.07401 -0.00001 0.00000 -0.00003 -0.00003 2.07398 R3 2.75666 -0.00001 0.00000 -0.00011 -0.00011 2.75655 R4 2.75666 -0.00001 0.00000 -0.00011 -0.00011 2.75655 R5 2.01917 -0.00007 0.00000 -0.00025 -0.00025 2.01892 R6 2.54251 0.00006 0.00000 0.00016 0.00016 2.54266 R7 2.65118 -0.00002 0.00000 -0.00007 -0.00007 2.65111 R8 2.01917 -0.00006 0.00000 -0.00025 -0.00025 2.01892 R9 2.65118 -0.00002 0.00000 -0.00007 -0.00007 2.65111 A1 2.03395 -0.00004 0.00000 -0.00075 -0.00075 2.03320 A2 1.89211 0.00000 0.00000 0.00012 0.00012 1.89223 A3 1.89212 0.00000 0.00000 0.00010 0.00010 1.89223 A4 1.89203 0.00000 0.00000 0.00020 0.00020 1.89223 A5 1.89202 0.00000 0.00000 0.00021 0.00021 1.89223 A6 1.85360 0.00004 0.00000 0.00020 0.00020 1.85380 A7 2.38582 -0.00003 0.00000 -0.00041 -0.00041 2.38541 A8 1.96684 0.00003 0.00000 0.00040 0.00040 1.96725 A9 1.93052 0.00000 0.00000 0.00001 0.00001 1.93053 A10 2.38584 -0.00003 0.00000 -0.00043 -0.00043 2.38541 A11 1.93052 0.00000 0.00000 0.00001 0.00001 1.93053 A12 1.96683 0.00003 0.00000 0.00041 0.00041 1.96725 A13 1.85507 -0.00002 0.00000 -0.00011 -0.00011 1.85496 A14 1.85507 -0.00002 0.00000 -0.00011 -0.00011 1.85496 D1 2.03016 0.00002 0.00000 0.00025 0.00025 2.03041 D2 -2.02993 -0.00003 0.00000 -0.00048 -0.00048 -2.03041 D3 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D4 -2.03015 -0.00002 0.00000 -0.00026 -0.00026 -2.03041 D5 2.02994 0.00002 0.00000 0.00047 0.00047 2.03041 D6 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 -3.14119 -0.00001 0.00000 -0.00040 -0.00040 3.14159 D9 3.14111 0.00001 0.00000 0.00049 0.00049 -3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.14127 0.00001 0.00000 0.00032 0.00032 -3.14159 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 -3.14121 -0.00001 0.00000 -0.00038 -0.00038 3.14159 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.038743D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4588 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0685 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.3454 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.4029 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0685 -DE/DX = -0.0001 ! ! R9 R(6,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5367 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.4098 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.4106 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.4052 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.4045 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2033 -DE/DX = 0.0 ! ! A7 A(5,4,6) 136.6974 -DE/DX = 0.0 ! ! A8 A(5,4,8) 112.6919 -DE/DX = 0.0 ! ! A9 A(6,4,8) 110.6108 -DE/DX = 0.0 ! ! A10 A(4,6,7) 136.6984 -DE/DX = 0.0 ! ! A11 A(4,6,9) 110.6104 -DE/DX = 0.0 ! ! A12 A(7,6,9) 112.6912 -DE/DX = 0.0 ! ! A13 A(1,8,4) 106.2877 -DE/DX = 0.0 ! ! A14 A(1,9,6) 106.2878 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 116.3199 -DE/DX = 0.0 ! ! D2 D(3,1,8,4) -116.3065 -DE/DX = 0.0 ! ! D3 D(9,1,8,4) 0.002 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) -116.3191 -DE/DX = 0.0 ! ! D5 D(3,1,9,6) 116.3071 -DE/DX = 0.0 ! ! D6 D(8,1,9,6) -0.0018 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0051 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 180.0231 -DE/DX = 0.0 ! ! D9 D(8,4,6,7) -180.0279 -DE/DX = 0.0 ! ! D10 D(8,4,6,9) 0.0003 -DE/DX = 0.0 ! ! D11 D(5,4,8,1) -180.0184 -DE/DX = 0.0 ! ! D12 D(6,4,8,1) -0.0015 -DE/DX = 0.0 ! ! D13 D(4,6,9,1) 0.001 -DE/DX = 0.0 ! ! D14 D(7,6,9,1) 180.022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C3H4O2|YTL14|02-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,2.5889990585,0.0013448416,0.2930139505|H,2.4667 667312,0.0023910736,1.3835519956|H,3.6193996147,0.0014561844,-0.084904 5876|C,0.8675103715,-0.6735678314,-1.0579761562|H,0.2916396382,-1.4518 960713,-1.5099379106|C,0.8668665348,0.6718672199,-1.0593482028|H,0.290 3042293,1.4487333469,-1.5129381813|O,1.9006269622,-1.1661077949,-0.246 6006127|O,1.8995188596,1.1670410313,-0.248983295||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0880313|RMSD=5.142e-010|RMSF=5.448e-005|ZeroPoint =0.062689|Thermal=0.0669651|Dipole=-0.1225076,-0.0001574,-0.0966127|Di poleDeriv=0.3984249,0.0001898,0.1803686,0.0001988,0.3747026,0.0000154, 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:52:52 2017.