Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optim isation of dioxole PM6 ex 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultrafin e pop=full ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; -------------------------------- Optimisation of dioxole PM6 ex 2 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.35232 2.81244 0.27425 O 1.07805 2.81244 0.27425 C 1.58004 4.15183 0.27425 C 0.40348 5.122 0.27425 O -0.84787 4.25464 0.27425 H -0.71077 2.31026 1.14845 H -0.71077 2.31026 -0.59995 H 0.44811 6.19107 0.27424 H 2.61371 4.42828 0.27425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.525 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4304 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.525 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5226 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.9629 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.5725 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.5725 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.5725 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.5725 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 109.5732 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5455 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 108.9629 calculate D2E/DX2 analytically ! ! A9 A(2,3,9) 125.5186 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 125.5186 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 105.7643 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 127.1178 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 127.1178 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 105.7644 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -119.8751 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 119.8751 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,5,4) 119.8751 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,4) -119.8751 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -180.0 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,1) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.352324 2.812445 0.274247 2 8 0 1.078047 2.812445 0.274247 3 6 0 1.580038 4.151835 0.274247 4 6 0 0.403483 5.122002 0.274246 5 8 0 -0.847868 4.254644 0.274246 6 1 0 -0.710773 2.310263 1.148448 7 1 0 -0.710773 2.310262 -0.599954 8 1 0 0.448114 6.191071 0.274245 9 1 0 2.613709 4.428285 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 2.430082 2.406053 1.524961 0.000000 5 O 1.524960 2.406052 2.430082 1.522560 0.000000 6 H 1.070000 2.053361 3.066501 3.148281 2.136268 7 H 1.070000 2.053361 3.066502 3.148281 2.136268 8 H 3.472148 3.436849 2.332324 1.070000 2.330090 9 H 3.377616 2.229169 1.070000 2.316537 3.465929 6 7 8 9 6 H 0.000000 7 H 1.748402 0.000000 8 H 4.143419 4.143419 0.000000 9 H 4.037626 4.037626 2.792349 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 1.206185 -0.083698 0.000000 2 8 0 0.458928 1.135961 0.000000 3 6 0 -0.945403 0.864276 0.000000 4 6 0 -1.157995 -0.645793 -0.000001 5 8 0 0.235323 -1.259678 -0.000001 6 1 0 1.821650 -0.126992 0.874202 7 1 0 1.821652 -0.126992 -0.874200 8 1 0 -2.092893 -1.166242 -0.000001 9 1 0 -1.721141 1.601251 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9183150 7.6648230 3.9894746 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.279359335655 -0.158166523261 0.000000710139 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 O2 Shell 2 SP 6 bf 5 - 8 0.867248995656 2.146655491556 0.000000710139 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 C3 Shell 3 SP 6 bf 9 - 12 -1.786553577321 1.633245641768 0.000000710139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.188293250854 -1.220372557895 -0.000001179587 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 O5 Shell 5 SP 6 bf 17 - 20 0.444696021996 -2.380446505690 -0.000001179587 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 H6 Shell 6 S 6 bf 21 - 21 3.442420509819 -0.239980575318 1.652001714357 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 H7 Shell 7 S 6 bf 22 - 22 3.442422475661 -0.239979370893 -1.651998971271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -3.954993694503 -2.203877356666 -0.000002275628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -3.252484477070 3.025926052272 0.000001843975 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 114.6024660928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332648383624E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 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 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= 27 RMS=2.80D-02 Max=1.28D-01 NDo= 27 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=5.18D-03 Max=4.58D-02 NDo= 30 LinEq1: Iter= 2 NonCon= 27 RMS=9.83D-04 Max=9.28D-03 NDo= 30 LinEq1: Iter= 3 NonCon= 27 RMS=2.12D-04 Max=1.47D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 27 RMS=3.12D-05 Max=1.95D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 27 RMS=4.65D-06 Max=1.97D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 27 RMS=4.71D-07 Max=1.93D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 18 RMS=6.35D-08 Max=2.61D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 0 RMS=9.10D-09 Max=3.40D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -- -1.13638 -1.03625 -0.94967 -0.87163 -0.78582 Alpha occ. eigenvalues -- -0.64903 -0.61830 -0.60519 -0.57206 -0.49445 Alpha occ. eigenvalues -- -0.49104 -0.45727 -0.43955 -0.31469 Alpha virt. eigenvalues -- 0.00150 0.03472 0.05977 0.09516 0.12066 Alpha virt. eigenvalues -- 0.14673 0.18208 0.18659 0.19266 0.20016 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13638 -1.03625 -0.94967 -0.87163 -0.78582 1 1 C 1S 0.37051 0.13753 0.48483 0.36500 -0.09493 2 1PX -0.16582 -0.05663 0.11867 0.12327 -0.03496 3 1PY 0.11035 -0.23942 0.03718 0.00165 0.26268 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 O 1S 0.69359 -0.44306 -0.03311 -0.33423 0.11050 6 1PX -0.06033 0.03836 0.35087 0.05762 0.36454 7 1PY -0.23270 0.00354 -0.11917 -0.16409 -0.08528 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.24598 -0.04767 -0.46011 0.34112 -0.37054 10 1PX 0.20289 -0.09882 -0.00981 -0.19846 -0.02170 11 1PY -0.04421 -0.08962 0.04008 -0.18150 -0.25172 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.15465 0.18453 -0.37595 0.38303 0.43842 14 1PX 0.11198 0.15647 -0.01610 -0.13489 -0.04969 15 1PY 0.05590 -0.06455 -0.08740 0.19311 -0.21968 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 O 1S 0.28710 0.77885 -0.07141 -0.38134 -0.04647 18 1PX -0.00250 -0.02356 0.22699 0.03596 -0.38242 19 1PY 0.15530 0.15570 0.03213 0.12810 -0.03688 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.12582 0.05468 0.25167 0.20756 -0.06534 22 7 H 1S 0.12582 0.05468 0.25167 0.20756 -0.06534 23 8 H 1S 0.02470 0.04733 -0.15376 0.19715 0.30411 24 9 H 1S 0.04645 -0.01935 -0.20113 0.17486 -0.27116 6 7 8 9 10 O O O O O Eigenvalues -- -0.64903 -0.61830 -0.60519 -0.57206 -0.49445 1 1 C 1S 0.03578 0.00000 -0.06740 -0.08781 -0.07086 2 1PX 0.33144 0.00000 -0.14618 -0.38774 0.15502 3 1PY 0.00596 0.00000 0.34839 -0.10888 -0.20678 4 1PZ 0.00000 0.62792 0.00000 0.00000 0.00000 5 2 O 1S 0.23014 0.00000 -0.02840 0.10377 0.24161 6 1PX 0.16051 0.00000 0.47409 0.22155 0.24487 7 1PY 0.38682 0.00000 -0.21308 -0.08711 0.59934 8 1PZ 0.00000 0.46026 0.00000 0.00000 0.00000 9 3 C 1S 0.06684 0.00000 0.18405 -0.05864 -0.02008 10 1PX -0.25691 0.00000 -0.41866 -0.18109 -0.14864 11 1PY 0.31355 0.00000 0.05987 -0.11427 -0.32335 12 1PZ 0.00000 0.18931 0.00000 0.00000 0.00000 13 4 C 1S 0.06310 0.00000 -0.18162 0.02106 0.10767 14 1PX -0.28544 0.00000 0.22136 -0.42991 0.20803 15 1PY -0.21764 0.00000 0.15595 0.15044 0.36989 16 1PZ 0.00000 0.14204 0.00000 0.00000 0.00000 17 5 O 1S 0.21279 0.00000 0.09607 0.07819 -0.05509 18 1PX 0.03201 0.00000 -0.18789 0.60457 0.03419 19 1PY -0.34102 0.00000 -0.07486 0.06268 0.25158 20 1PZ 0.00000 0.31192 0.00000 0.00000 0.00000 21 6 H 1S 0.14692 0.34682 -0.10675 -0.20592 0.03691 22 7 H 1S 0.14692 -0.34682 -0.10675 -0.20592 0.03691 23 8 H 1S 0.25980 0.00000 -0.28371 0.21237 -0.21908 24 9 H 1S 0.29258 0.00000 0.33058 -0.00273 -0.11699 11 12 13 14 15 O O O O V Eigenvalues -- -0.49104 -0.45727 -0.43955 -0.31469 0.00150 1 1 C 1S 0.07930 0.00000 0.00000 0.00000 0.00000 2 1PX -0.26170 0.00000 0.00000 0.00000 0.00000 3 1PY -0.16550 0.00000 0.00000 0.00000 0.00000 4 1PZ 0.00000 -0.26938 -0.27504 0.11027 -0.00091 5 2 O 1S 0.03527 0.00000 0.00000 0.00000 0.00000 6 1PX 0.05513 0.00000 0.00000 0.00000 0.00000 7 1PY 0.15704 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.73605 -0.05081 -0.43788 -0.21183 9 3 C 1S -0.10023 0.00000 0.00000 0.00000 0.00000 10 1PX -0.12056 0.00000 0.00000 0.00000 0.00000 11 1PY 0.40133 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.40273 0.27326 0.51162 0.68217 13 4 C 1S 0.01780 0.00000 0.00000 0.00000 0.00000 14 1PX 0.08996 0.00000 0.00000 0.00000 0.00000 15 1PY -0.35333 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.06945 0.48086 0.53635 -0.67535 17 5 O 1S -0.21806 0.00000 0.00000 0.00000 0.00000 18 1PX -0.12587 0.00000 0.00000 0.00000 0.00000 19 1PY 0.64411 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 -0.36975 0.72316 -0.45251 0.18280 21 6 H 1S -0.06467 -0.20240 -0.21554 0.14476 0.01129 22 7 H 1S -0.06467 0.20240 0.21554 -0.14476 -0.01129 23 8 H 1S 0.10195 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.23013 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.03472 0.05977 0.09516 0.12066 0.14673 1 1 C 1S -0.04162 -0.30862 -0.29886 -0.02906 0.02559 2 1PX 0.10740 0.42026 0.44141 0.03965 -0.06730 3 1PY 0.60626 -0.11043 0.06143 -0.20600 0.47932 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 O 1S -0.18616 0.18793 -0.00598 0.00964 0.00621 6 1PX 0.06135 -0.21616 0.26809 0.24893 -0.41997 7 1PY 0.24397 -0.40267 -0.21791 0.01033 0.17968 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.14723 -0.19580 0.08664 0.49755 -0.04153 10 1PX 0.29477 -0.33344 0.26150 0.06336 -0.40072 11 1PY 0.13704 -0.12060 0.09306 -0.41252 -0.33759 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S -0.16836 -0.17764 0.22810 -0.45083 -0.00597 14 1PX -0.29122 -0.24650 0.36547 -0.07195 0.17467 15 1PY 0.22948 0.13034 -0.21573 -0.43458 -0.38268 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 O 1S 0.17815 0.11272 -0.01469 -0.01467 -0.00208 18 1PX -0.02318 -0.15738 0.49464 -0.12476 0.30353 19 1PY 0.39676 0.36971 0.14257 0.06482 0.05786 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00681 0.08915 -0.03448 -0.01698 0.04751 22 7 H 1S 0.00681 0.08915 -0.03448 -0.01698 0.04751 23 8 H 1S 0.14185 0.04589 0.00423 0.17756 -0.05562 24 9 H 1S -0.13484 0.07891 0.09155 -0.14789 -0.00483 21 22 23 24 V V V V Eigenvalues -- 0.18208 0.18659 0.19266 0.20016 1 1 C 1S 0.00000 -0.50367 0.00212 0.01340 2 1PX 0.00000 -0.41391 -0.06557 -0.00100 3 1PY 0.00000 -0.00349 0.03133 -0.00245 4 1PZ 0.66734 0.00000 0.00000 0.00000 5 2 O 1S 0.00000 -0.02789 -0.04068 0.02959 6 1PX 0.00000 0.09138 -0.00281 -0.06244 7 1PY 0.00000 -0.01208 0.09254 -0.02650 8 1PZ -0.08483 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.04450 -0.31617 0.02969 10 1PX 0.00000 0.04032 0.33301 -0.23420 11 1PY 0.00000 0.05801 -0.37857 0.19678 12 1PZ 0.01345 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.01597 -0.20411 -0.23519 14 1PX 0.00000 0.01609 0.13565 0.49184 15 1PY 0.00000 -0.00671 0.11058 0.28244 16 1PZ 0.00303 0.00000 0.00000 0.00000 17 5 O 1S 0.00000 -0.02579 -0.00900 -0.03817 18 1PX 0.00000 0.03436 -0.02358 0.04607 19 1PY 0.00000 -0.01845 -0.03557 -0.07247 20 1PZ -0.06969 0.00000 0.00000 0.00000 21 6 H 1S -0.52078 0.52629 0.02807 -0.00792 22 7 H 1S 0.52078 0.52629 0.02807 -0.00792 23 8 H 1S 0.00000 -0.00162 0.31148 0.66090 24 9 H 1S 0.00000 -0.04497 0.67641 -0.27774 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11667 2 1PX 0.12128 0.87056 3 1PY -0.02107 -0.00957 0.68660 4 1PZ 0.00000 0.00000 0.00000 1.10931 5 2 O 1S 0.06846 -0.14098 0.26848 0.00000 1.85310 6 1PX 0.16162 -0.06929 0.35060 0.00000 0.11627 7 1PY -0.37894 0.50387 -0.53199 0.00000 0.24557 8 1PZ 0.00000 0.00000 0.00000 0.11283 0.00000 9 3 C 1S 0.01960 0.00685 0.03265 0.00000 0.09537 10 1PX 0.04470 0.00371 -0.07466 0.00000 0.28516 11 1PY 0.04066 -0.02418 -0.02548 0.00000 0.07040 12 1PZ 0.00000 0.00000 0.00000 -0.01671 0.00000 13 4 C 1S 0.01004 0.00503 -0.03138 0.00000 0.01378 14 1PX 0.03139 0.00840 0.05069 0.00000 -0.02937 15 1PY -0.04986 0.02408 -0.04074 0.00000 0.03891 16 1PZ 0.00000 0.00000 0.00000 -0.00526 0.00000 17 5 O 1S 0.04996 -0.14175 -0.19316 0.00000 0.02418 18 1PX 0.20728 -0.22323 -0.40786 0.00000 0.05234 19 1PY 0.33075 -0.53927 -0.44396 0.00000 0.00887 20 1PZ 0.00000 0.00000 0.00000 0.09334 0.00000 21 6 H 1S 0.56182 0.40113 -0.03499 0.69509 0.00046 22 7 H 1S 0.56182 0.40113 -0.03499 -0.69509 0.00046 23 8 H 1S 0.03516 -0.05351 -0.05221 0.00000 0.01902 24 9 H 1S 0.04313 -0.05619 0.06932 0.00000 -0.00689 6 7 8 9 10 6 1PX 1.25408 7 1PY 0.05802 1.37809 8 1PZ 0.00000 0.00000 1.89586 9 3 C 1S -0.43796 -0.12596 0.00000 1.16075 10 1PX -0.72341 -0.22878 0.00000 -0.13813 0.80317 11 1PY -0.18518 0.08830 0.00000 0.02252 -0.08854 12 1PZ 0.00000 0.00000 0.29129 0.00000 0.00000 13 4 C 1S 0.00755 0.07566 0.00000 0.27209 -0.06167 14 1PX -0.02502 0.04293 0.00000 0.06714 0.10401 15 1PY 0.07592 0.03981 0.00000 0.47527 -0.12797 16 1PZ 0.00000 0.00000 -0.28561 0.00000 0.00000 17 5 O 1S 0.04020 -0.00248 0.00000 0.00753 -0.03179 18 1PX -0.01401 0.00128 0.00000 -0.01186 -0.05639 19 1PY 0.04517 0.14644 0.00000 -0.07300 -0.03252 20 1PZ 0.00000 0.00000 0.06562 0.00000 0.00000 21 6 H 1S 0.00754 0.04383 -0.08357 0.03111 0.04886 22 7 H 1S 0.00754 0.04383 0.08357 0.03111 0.04886 23 8 H 1S -0.05036 -0.03676 0.00000 -0.04798 -0.02006 24 9 H 1S 0.04846 0.03303 0.00000 0.64971 -0.47787 11 12 13 14 15 11 1PY 0.97695 12 1PZ 0.00000 1.06892 13 4 C 1S -0.47898 0.00000 1.17511 14 1PX -0.08182 0.00000 -0.12895 0.84923 15 1PY -0.63488 0.00000 0.00379 0.11912 0.91292 16 1PZ 0.00000 0.92133 0.00000 0.00000 0.00000 17 5 O 1S -0.02121 0.00000 0.07268 0.20950 -0.10863 18 1PX -0.06163 0.00000 -0.38729 -0.61665 0.36861 19 1PY 0.05017 0.00000 0.21102 0.37979 -0.06777 20 1PZ 0.00000 -0.24753 0.00000 0.00000 0.00000 21 6 H 1S 0.00743 -0.00139 0.02587 0.03732 -0.01431 22 7 H 1S 0.00743 0.00139 0.02587 0.03732 -0.01431 23 8 H 1S 0.05626 0.00000 0.65964 -0.58744 -0.40573 24 9 H 1S 0.54033 0.00000 -0.04562 -0.03500 -0.04472 16 17 18 19 20 16 1PZ 1.08779 17 5 O 1S 0.00000 1.90584 18 1PX 0.00000 0.06074 1.23695 19 1PY 0.00000 -0.22550 -0.01896 1.34233 20 1PZ 0.24733 0.00000 0.00000 0.00000 1.92345 21 6 H 1S 0.01840 0.00320 -0.00471 -0.04451 -0.07671 22 7 H 1S -0.01840 0.00320 -0.00471 -0.04451 0.07671 23 8 H 1S 0.00000 0.00019 0.04881 -0.04639 0.00000 24 9 H 1S 0.00000 0.01723 -0.04538 0.04848 0.00000 21 22 23 24 21 6 H 1S 0.87821 22 7 H 1S -0.03645 0.87821 23 8 H 1S -0.00381 -0.00381 0.81864 24 9 H 1S -0.00552 -0.00552 0.02781 0.81726 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11667 2 1PX 0.00000 0.87056 3 1PY 0.00000 0.00000 0.68660 4 1PZ 0.00000 0.00000 0.00000 1.10931 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85310 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.25408 7 1PY 0.00000 1.37809 8 1PZ 0.00000 0.00000 1.89586 9 3 C 1S 0.00000 0.00000 0.00000 1.16075 10 1PX 0.00000 0.00000 0.00000 0.00000 0.80317 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97695 12 1PZ 0.00000 1.06892 13 4 C 1S 0.00000 0.00000 1.17511 14 1PX 0.00000 0.00000 0.00000 0.84923 15 1PY 0.00000 0.00000 0.00000 0.00000 0.91292 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08779 17 5 O 1S 0.00000 1.90584 18 1PX 0.00000 0.00000 1.23695 19 1PY 0.00000 0.00000 0.00000 1.34233 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.92345 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 6 H 1S 0.87821 22 7 H 1S 0.00000 0.87821 23 8 H 1S 0.00000 0.00000 0.81864 24 9 H 1S 0.00000 0.00000 0.00000 0.81726 Gross orbital populations: 1 1 1 C 1S 1.11667 2 1PX 0.87056 3 1PY 0.68660 4 1PZ 1.10931 5 2 O 1S 1.85310 6 1PX 1.25408 7 1PY 1.37809 8 1PZ 1.89586 9 3 C 1S 1.16075 10 1PX 0.80317 11 1PY 0.97695 12 1PZ 1.06892 13 4 C 1S 1.17511 14 1PX 0.84923 15 1PY 0.91292 16 1PZ 1.08779 17 5 O 1S 1.90584 18 1PX 1.23695 19 1PY 1.34233 20 1PZ 1.92345 21 6 H 1S 0.87821 22 7 H 1S 0.87821 23 8 H 1S 0.81864 24 9 H 1S 0.81726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.783146 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.381142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.009781 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.025043 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.408574 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878208 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.878208 0.000000 0.000000 8 H 0.000000 0.818641 0.000000 9 H 0.000000 0.000000 0.817258 Mulliken charges: 1 1 C 0.216854 2 O -0.381142 3 C -0.009781 4 C -0.025043 5 O -0.408574 6 H 0.121792 7 H 0.121792 8 H 0.181359 9 H 0.182742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460439 2 O -0.381142 3 C 0.172961 4 C 0.156316 5 O -0.408574 APT charges: 1 1 C 0.216854 2 O -0.381142 3 C -0.009781 4 C -0.025043 5 O -0.408574 6 H 0.121792 7 H 0.121792 8 H 0.181359 9 H 0.182742 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460439 2 O -0.381142 3 C 0.172961 4 C 0.156316 5 O -0.408574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7193 Y= 0.5391 Z= 0.0000 Tot= 0.8989 N-N= 1.146024660928D+02 E-N=-1.954672650640D+02 KE=-1.496156858393D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.136382 -0.909052 2 O -1.036247 -0.791209 3 O -0.949668 -0.858998 4 O -0.871625 -0.768896 5 O -0.785820 -0.677154 6 O -0.649031 -0.526095 7 O -0.618295 -0.514679 8 O -0.605187 -0.482681 9 O -0.572057 -0.424662 10 O -0.494447 -0.336301 11 O -0.491044 -0.348377 12 O -0.457272 -0.294385 13 O -0.439547 -0.317730 14 O -0.314692 -0.230565 15 V 0.001501 -0.228449 16 V 0.034724 -0.164941 17 V 0.059774 -0.125127 18 V 0.095156 -0.093748 19 V 0.120659 -0.187194 20 V 0.146725 -0.052681 21 V 0.182076 -0.204297 22 V 0.186589 -0.220431 23 V 0.192664 -0.208281 24 V 0.200159 -0.191155 Total kinetic energy from orbitals=-1.496156858393D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 29.984 3.559 47.315 0.000 0.000 6.345 Calling FoFJK, ICntrl= 100147 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 -0.008785426 0.046518380 -0.000000029 2 8 0.032606191 0.037865687 0.000000012 3 6 -0.135837288 0.069812406 -0.000000107 4 6 0.064462256 -0.142079893 0.000000113 5 8 0.076241363 0.015587961 0.000000015 6 1 -0.002903436 0.001069604 0.016598306 7 1 -0.002903427 0.001069581 -0.016598306 8 1 -0.016110631 -0.013746811 0.000000003 9 1 -0.006769602 -0.016096916 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.142079893 RMS 0.047055951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.139159168 RMS 0.030865157 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00277 0.00689 0.01355 0.02626 0.05386 Eigenvalues --- 0.05936 0.06670 0.06776 0.08467 0.08920 Eigenvalues --- 0.12708 0.18139 0.20804 0.21513 0.25295 Eigenvalues --- 0.26285 0.26325 0.26837 0.27957 0.31142 Eigenvalues --- 0.39800 RFO step: Lambda=-1.00612183D-01 EMin= 2.76621551D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.04449370 RMS(Int)= 0.00335169 Iteration 2 RMS(Cart)= 0.00391087 RMS(Int)= 0.00032918 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00032917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.00541 0.00000 0.01191 0.01136 2.71437 R2 2.88176 -0.05222 0.00000 -0.05935 -0.05960 2.82216 R3 2.02201 0.01403 0.00000 0.02034 0.02034 2.04235 R4 2.02201 0.01403 0.00000 0.02034 0.02034 2.04235 R5 2.70301 -0.04910 0.00000 -0.02886 -0.02895 2.67406 R6 2.88176 -0.13916 0.00000 -0.22047 -0.21999 2.66177 R7 2.02201 -0.01070 0.00000 -0.00158 -0.00158 2.02043 R8 2.87722 -0.08264 0.00000 -0.12341 -0.12300 2.75422 R9 2.02201 -0.01441 0.00000 -0.00415 -0.00415 2.01786 A1 1.90176 -0.01327 0.00000 -0.02518 -0.02610 1.87566 A2 1.91240 0.00371 0.00000 0.00248 0.00253 1.91493 A3 1.91240 0.00371 0.00000 0.00248 0.00253 1.91493 A4 1.91240 -0.00134 0.00000 -0.00201 -0.00191 1.91049 A5 1.91240 -0.00134 0.00000 -0.00201 -0.00191 1.91049 A6 1.91241 0.00840 0.00000 0.02397 0.02390 1.93632 A7 1.92938 -0.02242 0.00000 -0.04154 -0.04235 1.88703 A8 1.90176 0.01575 0.00000 0.02290 0.02334 1.92510 A9 2.19071 -0.02183 0.00000 -0.06905 -0.06927 2.12145 A10 2.19071 0.00608 0.00000 0.04614 0.04593 2.23664 A11 1.84594 0.02530 0.00000 0.04675 0.04767 1.89361 A12 2.21862 0.00305 0.00000 0.03639 0.03593 2.25456 A13 2.21862 -0.02834 0.00000 -0.08314 -0.08360 2.13502 A14 1.84594 -0.00536 0.00000 -0.00293 -0.00256 1.84337 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.09221 0.00746 0.00000 0.01626 0.01638 -2.07583 D3 2.09222 -0.00746 0.00000 -0.01626 -0.01638 2.07584 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09221 -0.00433 0.00000 -0.01348 -0.01353 2.07869 D6 -2.09222 0.00433 0.00000 0.01348 0.01353 -2.07869 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.139159 0.000450 NO RMS Force 0.030865 0.000300 NO Maximum Displacement 0.130622 0.001800 NO RMS Displacement 0.046687 0.001200 NO Predicted change in Energy=-4.391102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344047 2.835335 0.274247 2 8 0 1.092334 2.832949 0.274247 3 6 0 1.534639 4.177096 0.274246 4 6 0 0.432521 5.054215 0.274246 5 8 0 -0.789957 4.260634 0.274246 6 1 0 -0.709498 2.343684 1.164628 7 1 0 -0.709498 2.343683 -0.616134 8 1 0 0.420183 6.121949 0.274245 9 1 0 2.574975 4.423705 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436384 0.000000 3 C 2.308633 1.415050 0.000000 4 C 2.350848 2.317192 1.408546 0.000000 5 O 1.493423 2.362479 2.326097 1.457472 0.000000 6 H 1.080765 2.068516 3.031555 3.073104 2.115171 7 H 1.080765 2.068516 3.031556 3.073104 2.115171 8 H 3.374297 3.356979 2.241531 1.067805 2.220120 9 H 3.323193 2.174564 1.069166 2.233306 3.368882 6 7 8 9 6 H 0.000000 7 H 1.780762 0.000000 8 H 4.042801 4.042802 0.000000 9 H 3.988361 3.988362 2.743567 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 1.193285 -0.058264 0.000000 2 8 0 0.404647 1.142257 0.000000 3 6 0 -0.961014 0.771667 0.000000 4 6 0 -1.086662 -0.631264 -0.000001 5 8 0 0.248774 -1.215074 -0.000001 6 1 0 1.804910 -0.092751 0.890381 7 1 0 1.804911 -0.092750 -0.890380 8 1 0 -1.971301 -1.229278 -0.000001 9 1 0 -1.739536 1.504482 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3096273 8.1339022 4.2201083 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 116.0633453842 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole PM6 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.000000 0.000000 -0.016259 Ang= -1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749354200138E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9950 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 -0.008523108 0.023962353 -0.000000017 2 8 0.021589004 0.017576099 0.000000014 3 6 -0.065340636 0.035569147 -0.000000052 4 6 0.029250710 -0.070420471 0.000000054 5 8 0.039525424 0.009661483 0.000000007 6 1 -0.001063962 0.001331637 0.010923514 7 1 -0.001063955 0.001331623 -0.010923517 8 1 -0.012852676 -0.006172140 0.000000001 9 1 -0.001520801 -0.012839731 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.070420471 RMS 0.023602864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062178615 RMS 0.015326868 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= -4.17D-02 DEPred=-4.39D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0435D-01 Trust test= 9.49D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00688 0.01352 0.02621 0.05385 Eigenvalues --- 0.05991 0.06666 0.06948 0.08465 0.08915 Eigenvalues --- 0.12651 0.18913 0.20830 0.22217 0.25517 Eigenvalues --- 0.26260 0.26285 0.27697 0.27956 0.33922 Eigenvalues --- 0.43016 RFO step: Lambda=-2.26614693D-03 EMin= 2.76560239D-03 Quartic linear search produced a step of 0.67042. Iteration 1 RMS(Cart)= 0.05148862 RMS(Int)= 0.00179511 Iteration 2 RMS(Cart)= 0.00171018 RMS(Int)= 0.00043417 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00043417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71437 0.00117 0.00762 0.01709 0.02399 2.73837 R2 2.82216 -0.02710 -0.03995 -0.01917 -0.05939 2.76277 R3 2.04235 0.00875 0.01364 0.01041 0.02405 2.06640 R4 2.04235 0.00875 0.01364 0.01041 0.02405 2.06640 R5 2.67406 -0.02422 -0.01941 -0.01396 -0.03350 2.64055 R6 2.66177 -0.06218 -0.14749 0.03767 -0.10921 2.55255 R7 2.02043 -0.00444 -0.00106 -0.00433 -0.00538 2.01505 R8 2.75422 -0.04430 -0.08246 -0.03870 -0.12060 2.63363 R9 2.01786 -0.00602 -0.00278 -0.00276 -0.00554 2.01232 A1 1.87566 -0.00589 -0.01750 0.00176 -0.01704 1.85863 A2 1.91493 0.00117 0.00170 -0.01096 -0.00936 1.90557 A3 1.91493 0.00117 0.00170 -0.01096 -0.00936 1.90557 A4 1.91049 -0.00158 -0.00128 -0.00952 -0.01085 1.89963 A5 1.91049 -0.00158 -0.00128 -0.00952 -0.01085 1.89964 A6 1.93632 0.00630 0.01602 0.03796 0.05394 1.99026 A7 1.88703 -0.01320 -0.02839 -0.00304 -0.03247 1.85457 A8 1.92510 0.00715 0.01565 -0.01084 0.00535 1.93046 A9 2.12145 -0.01584 -0.04644 -0.04605 -0.09276 2.02868 A10 2.23664 0.00869 0.03079 0.05689 0.08741 2.32405 A11 1.89361 0.01397 0.03196 0.00321 0.03634 1.92995 A12 2.25456 0.00605 0.02409 0.05124 0.07474 2.32929 A13 2.13502 -0.02002 -0.05605 -0.05445 -0.11108 2.02394 A14 1.84337 -0.00202 -0.00172 0.00891 0.00780 1.85118 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.07583 0.00468 0.01098 0.01651 0.02751 -2.04832 D3 2.07584 -0.00468 -0.01098 -0.01651 -0.02751 2.04832 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.07869 -0.00289 -0.00907 -0.01742 -0.02643 2.05225 D6 -2.07869 0.00289 0.00907 0.01742 0.02643 -2.05225 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.062179 0.000450 NO RMS Force 0.015327 0.000300 NO Maximum Displacement 0.170218 0.001800 NO RMS Displacement 0.052042 0.001200 NO Predicted change in Energy=-1.475349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335238 2.863130 0.274247 2 8 0 1.113787 2.850493 0.274247 3 6 0 1.516690 4.188466 0.274246 4 6 0 0.443140 5.008236 0.274246 5 8 0 -0.738019 4.268546 0.274246 6 1 0 -0.698636 2.391631 1.191499 7 1 0 -0.698636 2.391630 -0.643005 8 1 0 0.330108 6.067094 0.274245 9 1 0 2.568456 4.364024 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449081 0.000000 3 C 2.277313 1.397320 0.000000 4 C 2.281962 2.259562 1.350752 0.000000 5 O 1.461994 2.332393 2.256130 1.393656 0.000000 6 H 1.093490 2.082495 2.996271 2.998604 2.089429 7 H 1.093490 2.082495 2.996271 2.998604 2.089429 8 H 3.272319 3.310692 2.221986 1.064875 2.091810 9 H 3.268658 2.099247 1.066317 2.220806 3.307853 6 7 8 9 6 H 0.000000 7 H 1.834504 0.000000 8 H 3.925391 3.925392 0.000000 9 H 3.924994 3.924994 2.812588 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 1.177906 -0.033106 0.000000 2 8 0 0.347494 1.154433 0.000001 3 6 0 -0.976023 0.706317 0.000000 4 6 0 -1.020852 -0.643691 -0.000001 5 8 0 0.266906 -1.176567 -0.000001 6 1 0 1.772773 -0.055531 0.917253 7 1 0 1.772773 -0.055530 -0.917251 8 1 0 -1.817695 -1.350090 -0.000001 9 1 0 -1.729232 1.461107 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7137325 8.4013344 4.4037573 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 117.2061411045 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole PM6 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.000000 0.000000 -0.017778 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.872264390637E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9943 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 -0.005862278 -0.000557153 -0.000000002 2 8 0.006758776 -0.002526865 0.000000014 3 6 -0.003017468 0.008353780 -0.000000014 4 6 0.009100556 -0.002013509 0.000000013 5 8 -0.004498405 -0.000695375 -0.000000009 6 1 0.000320363 0.000658721 0.003442766 7 1 0.000320367 0.000658719 -0.003442767 8 1 -0.004643068 0.001144592 0.000000000 9 1 0.001521156 -0.005022910 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100556 RMS 0.003592261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005244408 RMS 0.002154016 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 1 2 3 DE= -1.23D-02 DEPred=-1.48D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2743D-01 Trust test= 8.33D-01 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00686 0.01340 0.02600 0.05387 Eigenvalues --- 0.05904 0.06655 0.07075 0.08452 0.08900 Eigenvalues --- 0.13166 0.18824 0.20678 0.23096 0.25548 Eigenvalues --- 0.26215 0.26284 0.27567 0.27947 0.35507 Eigenvalues --- 0.55040 RFO step: Lambda=-1.68722325D-03 EMin= 2.76404121D-03 Quartic linear search produced a step of 0.08435. Iteration 1 RMS(Cart)= 0.02853135 RMS(Int)= 0.00111376 Iteration 2 RMS(Cart)= 0.00105594 RMS(Int)= 0.00003844 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00003844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73837 0.00519 0.00202 0.01782 0.01983 2.75820 R2 2.76277 -0.00060 -0.00501 -0.00792 -0.01293 2.74984 R3 2.06640 0.00250 0.00203 0.00495 0.00698 2.07337 R4 2.06640 0.00250 0.00203 0.00495 0.00698 2.07337 R5 2.64055 0.00183 -0.00283 0.01352 0.01068 2.65123 R6 2.55255 -0.00052 -0.00921 -0.01559 -0.02480 2.52776 R7 2.01505 0.00067 -0.00045 0.00517 0.00472 2.01977 R8 2.63363 0.00388 -0.01017 0.05841 0.04825 2.68188 R9 2.01232 0.00163 -0.00047 0.00576 0.00529 2.01761 A1 1.85863 -0.00002 -0.00144 -0.00161 -0.00313 1.85549 A2 1.90557 -0.00053 -0.00079 -0.01319 -0.01405 1.89152 A3 1.90557 -0.00053 -0.00079 -0.01319 -0.01405 1.89152 A4 1.89963 -0.00077 -0.00092 -0.00395 -0.00497 1.89467 A5 1.89964 -0.00077 -0.00092 -0.00395 -0.00497 1.89467 A6 1.99026 0.00245 0.00455 0.03374 0.03829 2.02855 A7 1.85457 -0.00053 -0.00274 0.00441 0.00166 1.85623 A8 1.93046 0.00000 0.00045 0.00486 0.00533 1.93578 A9 2.02868 -0.00524 -0.00783 -0.06226 -0.07009 1.95859 A10 2.32405 0.00524 0.00737 0.05740 0.06477 2.38881 A11 1.92995 0.00087 0.00307 -0.00666 -0.00356 1.92639 A12 2.32929 0.00409 0.00630 0.06655 0.07284 2.40214 A13 2.02394 -0.00496 -0.00937 -0.05989 -0.06928 1.95466 A14 1.85118 -0.00033 0.00066 -0.00100 -0.00030 1.85088 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04832 0.00118 0.00232 0.01229 0.01454 -2.03378 D3 2.04832 -0.00118 -0.00232 -0.01229 -0.01454 2.03378 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.05225 -0.00102 -0.00223 -0.01838 -0.02058 2.03167 D6 -2.05225 0.00102 0.00223 0.01838 0.02058 -2.03167 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.005244 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.108380 0.001800 NO RMS Displacement 0.028441 0.001200 NO Predicted change in Energy=-1.021955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340234 2.866229 0.274247 2 8 0 1.119323 2.858748 0.274247 3 6 0 1.521257 4.202912 0.274246 4 6 0 0.460898 5.018323 0.274246 5 8 0 -0.741775 4.264882 0.274245 6 1 0 -0.688507 2.402971 1.205861 7 1 0 -0.688506 2.402969 -0.657368 8 1 0 0.274172 6.069544 0.274245 9 1 0 2.585023 4.306671 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459575 0.000000 3 C 2.291696 1.402972 0.000000 4 C 2.296371 2.257718 1.337631 0.000000 5 O 1.455151 2.332573 2.263881 1.419189 0.000000 6 H 1.097182 2.084199 2.998459 3.004848 2.082656 7 H 1.097182 2.084199 2.998459 3.004848 2.082656 8 H 3.261705 3.320164 2.244891 1.067675 2.070979 9 H 3.260675 2.060282 1.068814 2.240169 3.327061 6 7 8 9 6 H 0.000000 7 H 1.863229 0.000000 8 H 3.903642 3.903642 0.000000 9 H 3.899741 3.899742 2.906502 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 1.183724 0.028581 0.000000 2 8 0 0.276787 1.172183 0.000001 3 6 0 -1.023455 0.645211 0.000000 4 6 0 -0.996612 -0.692151 -0.000001 5 8 0 0.343441 -1.159437 -0.000001 6 1 0 1.763017 0.046528 0.931615 7 1 0 1.763018 0.046529 -0.931614 8 1 0 -1.700128 -1.495268 -0.000001 9 1 0 -1.769676 1.410402 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6427876 8.3852889 4.3852573 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 117.0645228575 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole PM6 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 0.000000 0.000000 -0.028752 Ang= -3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.878238096853E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 0.000054887 -0.000379756 0.000000000 2 8 -0.000269311 -0.000213002 -0.000000008 3 6 0.006099799 -0.005330777 0.000000017 4 6 -0.014344580 0.000540584 -0.000000019 5 8 0.007619578 0.004983206 0.000000010 6 1 0.000062579 -0.000036179 0.000334582 7 1 0.000062582 -0.000036181 -0.000334582 8 1 0.000290957 0.000077205 0.000000000 9 1 0.000423509 0.000394899 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014344580 RMS 0.003628588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008493515 RMS 0.001950668 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.97D-04 DEPred=-1.02D-03 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.3916D+00 4.8571D-01 Trust test= 5.85D-01 RLast= 1.62D-01 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00684 0.01323 0.02570 0.04895 Eigenvalues --- 0.06543 0.06646 0.07023 0.08498 0.08886 Eigenvalues --- 0.15143 0.20202 0.21208 0.23146 0.25771 Eigenvalues --- 0.26082 0.26283 0.27468 0.27960 0.36924 Eigenvalues --- 0.56267 RFO step: Lambda=-4.69406302D-04 EMin= 2.76349743D-03 Quartic linear search produced a step of -0.27250. Iteration 1 RMS(Cart)= 0.00997649 RMS(Int)= 0.00004748 Iteration 2 RMS(Cart)= 0.00004316 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75820 -0.00016 -0.00540 0.00592 0.00053 2.75873 R2 2.74984 0.00113 0.00352 0.00609 0.00961 2.75945 R3 2.07337 0.00028 -0.00190 0.00432 0.00241 2.07579 R4 2.07337 0.00028 -0.00190 0.00432 0.00241 2.07579 R5 2.65123 -0.00045 -0.00291 0.00419 0.00129 2.65252 R6 2.52776 0.00779 0.00676 0.01848 0.02523 2.55299 R7 2.01977 0.00046 -0.00129 -0.00081 -0.00209 2.01767 R8 2.68188 -0.00849 -0.01315 -0.03785 -0.05102 2.63086 R9 2.01761 0.00003 -0.00144 0.00292 0.00148 2.01909 A1 1.85549 0.00063 0.00085 -0.00395 -0.00309 1.85240 A2 1.89152 -0.00025 0.00383 -0.00419 -0.00038 1.89115 A3 1.89152 -0.00025 0.00383 -0.00419 -0.00038 1.89115 A4 1.89467 -0.00013 0.00135 -0.00786 -0.00650 1.88817 A5 1.89467 -0.00013 0.00135 -0.00786 -0.00650 1.88817 A6 2.02855 0.00019 -0.01043 0.02575 0.01531 2.04386 A7 1.85623 -0.00109 -0.00045 -0.00224 -0.00266 1.85357 A8 1.93578 -0.00092 -0.00145 -0.00768 -0.00913 1.92666 A9 1.95859 0.00081 0.01910 -0.02301 -0.00391 1.95467 A10 2.38881 0.00010 -0.01765 0.03069 0.01304 2.40185 A11 1.92639 -0.00021 0.00097 0.00627 0.00722 1.93361 A12 2.40214 -0.00020 -0.01985 0.01272 -0.00712 2.39502 A13 1.95466 0.00041 0.01888 -0.01899 -0.00010 1.95456 A14 1.85088 0.00158 0.00008 0.00761 0.00766 1.85854 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03378 -0.00005 -0.00396 0.01326 0.00932 -2.02447 D3 2.03378 0.00005 0.00396 -0.01326 -0.00932 2.02447 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03167 -0.00003 0.00561 -0.01082 -0.00520 2.02647 D6 -2.03167 0.00003 -0.00561 0.01082 0.00520 -2.02647 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.008494 0.000450 NO RMS Force 0.001951 0.000300 NO Maximum Displacement 0.029009 0.001800 NO RMS Displacement 0.009976 0.001200 NO Predicted change in Energy=-3.327814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336971 2.866375 0.274247 2 8 0 1.122835 2.854439 0.274247 3 6 0 1.525485 4.199100 0.274246 4 6 0 0.447386 5.013260 0.274246 5 8 0 -0.731289 4.272364 0.274246 6 1 0 -0.686600 2.412293 1.211361 7 1 0 -0.686599 2.412292 -0.662868 8 1 0 0.258822 6.064947 0.274245 9 1 0 2.588584 4.298182 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.459855 0.000000 3 C 2.290174 1.403652 0.000000 4 C 2.285680 2.262021 1.350982 0.000000 5 O 1.460237 2.334157 2.257962 1.392193 0.000000 6 H 1.098460 2.085121 2.994024 2.988166 2.083278 7 H 1.098460 2.085121 2.994024 2.988167 2.083278 8 H 3.253588 3.324738 2.255176 1.068458 2.047845 9 H 3.257137 2.057380 1.067706 2.257446 3.319973 6 7 8 9 6 H 0.000000 7 H 1.874228 0.000000 8 H 3.887659 3.887659 0.000000 9 H 3.893788 3.893788 2.923910 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 1.182520 -0.014620 0.000000 2 8 0 0.322091 1.164718 0.000001 3 6 0 -0.997643 0.686656 0.000000 4 6 0 -1.008890 -0.664279 -0.000001 5 8 0 0.288515 -1.169197 -0.000001 6 1 0 1.755519 -0.024748 0.937115 7 1 0 1.755519 -0.024747 -0.937114 8 1 0 -1.741014 -1.442480 -0.000001 9 1 0 -1.710791 1.481273 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7268280 8.3391173 4.3955877 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 117.1274628769 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole PM6 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.000000 0.000000 0.018769 Ang= 2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.878738233555E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 0.000664348 -0.000114422 0.000000001 2 8 -0.001841082 0.000447176 0.000000003 3 6 -0.004429711 0.002687281 -0.000000011 4 6 0.009504995 -0.000179211 0.000000011 5 8 -0.005336924 -0.004526614 -0.000000003 6 1 -0.000017454 -0.000203977 -0.000826344 7 1 -0.000017456 -0.000203975 0.000826343 8 1 0.001629926 0.000662819 0.000000000 9 1 -0.000156643 0.001430924 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009504995 RMS 0.002559336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006978002 RMS 0.001724095 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.00D-05 DEPred=-3.33D-04 R= 1.50D-01 Trust test= 1.50D-01 RLast= 6.59D-02 DXMaxT set to 8.27D-01 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00684 0.01324 0.02569 0.05292 Eigenvalues --- 0.06600 0.06643 0.07970 0.08467 0.08885 Eigenvalues --- 0.15776 0.20367 0.22064 0.24936 0.25954 Eigenvalues --- 0.26283 0.27152 0.27932 0.31575 0.40641 Eigenvalues --- 0.56254 RFO step: Lambda=-5.46127895D-05 EMin= 2.76328406D-03 Quartic linear search produced a step of -0.45698. Iteration 1 RMS(Cart)= 0.00881860 RMS(Int)= 0.00004428 Iteration 2 RMS(Cart)= 0.00004551 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00096 -0.00024 -0.00235 -0.00260 2.75613 R2 2.75945 -0.00049 -0.00439 0.00239 -0.00200 2.75745 R3 2.07579 -0.00062 -0.00110 -0.00097 -0.00208 2.07371 R4 2.07579 -0.00062 -0.00110 -0.00097 -0.00208 2.07371 R5 2.65252 0.00072 -0.00059 -0.00030 -0.00089 2.65163 R6 2.55299 -0.00656 -0.01153 0.00208 -0.00945 2.54354 R7 2.01767 -0.00002 0.00096 0.00031 0.00127 2.01894 R8 2.63086 0.00698 0.02331 -0.00248 0.02083 2.65170 R9 2.01909 0.00036 -0.00068 0.00065 -0.00003 2.01907 A1 1.85240 -0.00100 0.00141 -0.00016 0.00125 1.85365 A2 1.89115 0.00029 0.00017 0.00112 0.00129 1.89244 A3 1.89115 0.00029 0.00017 0.00112 0.00129 1.89244 A4 1.88817 0.00047 0.00297 0.00080 0.00377 1.89194 A5 1.88817 0.00047 0.00297 0.00080 0.00377 1.89194 A6 2.04386 -0.00059 -0.00700 -0.00341 -0.01041 2.03345 A7 1.85357 0.00142 0.00122 0.00061 0.00182 1.85539 A8 1.92666 0.00065 0.00417 -0.00040 0.00376 1.93042 A9 1.95467 0.00113 0.00179 0.01089 0.01268 1.96736 A10 2.40185 -0.00178 -0.00596 -0.01049 -0.01645 2.38540 A11 1.93361 -0.00023 -0.00330 -0.00014 -0.00343 1.93018 A12 2.39502 -0.00162 0.00325 -0.01361 -0.01036 2.38465 A13 1.95456 0.00185 0.00005 0.01375 0.01379 1.96835 A14 1.85854 -0.00084 -0.00350 0.00009 -0.00340 1.85514 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02447 -0.00018 -0.00426 -0.00138 -0.00564 -2.03011 D3 2.02447 0.00018 0.00426 0.00138 0.00564 2.03011 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.02647 0.00005 0.00238 0.00160 0.00397 2.03044 D6 -2.02647 -0.00005 -0.00238 -0.00160 -0.00397 -2.03044 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006978 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.035399 0.001800 NO RMS Displacement 0.008823 0.001200 NO Predicted change in Energy=-1.618103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338868 2.864537 0.274247 2 8 0 1.119582 2.855179 0.274247 3 6 0 1.522176 4.199365 0.274246 4 6 0 0.451178 5.014613 0.274246 5 8 0 -0.737124 4.268317 0.274246 6 1 0 -0.688727 2.405228 1.207432 7 1 0 -0.688726 2.405227 -0.658939 8 1 0 0.277554 6.068855 0.274245 9 1 0 2.584607 4.311929 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458480 0.000000 3 C 2.290252 1.403182 0.000000 4 C 2.290633 2.260513 1.345982 0.000000 5 O 1.459180 2.333306 2.260353 1.403217 0.000000 6 H 1.097361 2.084051 2.996307 2.996516 2.084294 7 H 1.097361 2.084051 2.996307 2.996516 2.084294 8 H 3.263071 3.322157 2.245902 1.068443 2.066763 9 H 3.262154 2.066015 1.068377 2.246171 3.322017 6 7 8 9 6 H 0.000000 7 H 1.866370 0.000000 8 H 3.902140 3.902140 0.000000 9 H 3.901417 3.901417 2.899876 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 1.183586 -0.001851 0.000000 2 8 0 0.309926 1.166003 0.000001 3 6 0 -1.004446 0.674736 0.000000 4 6 0 -1.007056 -0.671244 -0.000001 5 8 0 0.305554 -1.167299 -0.000001 6 1 0 1.760962 -0.003155 0.933186 7 1 0 1.760963 -0.003154 -0.933185 8 1 0 -1.742260 -1.446516 -0.000001 9 1 0 -1.736008 1.453353 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6806028 8.3667055 4.3903115 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 117.0941935008 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole PM6 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005225 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880306147348E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-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 -0.000013458 0.000400422 0.000000002 2 8 0.000157120 0.000184538 0.000000000 3 6 -0.000575873 0.000168703 -0.000000002 4 6 0.000317577 -0.000594985 0.000000004 5 8 0.000265585 0.000024099 -0.000000003 6 1 -0.000017411 -0.000028786 0.000047039 7 1 -0.000017411 -0.000028786 -0.000047040 8 1 -0.000071581 -0.000108396 0.000000000 9 1 -0.000044548 -0.000016809 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594985 RMS 0.000204682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595822 RMS 0.000141761 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 Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.57D-04 DEPred=-1.62D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.3916D+00 1.1817D-01 Trust test= 9.69D-01 RLast= 3.94D-02 DXMaxT set to 8.27D-01 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00684 0.01327 0.02576 0.05361 Eigenvalues --- 0.06603 0.06645 0.08188 0.08486 0.08888 Eigenvalues --- 0.15793 0.20544 0.22090 0.25157 0.25989 Eigenvalues --- 0.26283 0.27183 0.27943 0.33402 0.41301 Eigenvalues --- 0.60688 RFO step: Lambda=-1.64396362D-06 EMin= 2.76348895D-03 Quartic linear search produced a step of -0.01227. Iteration 1 RMS(Cart)= 0.00043685 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75613 -0.00001 0.00003 0.00037 0.00040 2.75653 R2 2.75745 -0.00030 0.00002 -0.00114 -0.00112 2.75634 R3 2.07371 0.00006 0.00003 0.00024 0.00026 2.07398 R4 2.07371 0.00006 0.00003 0.00024 0.00026 2.07398 R5 2.65163 -0.00027 0.00001 -0.00059 -0.00058 2.65105 R6 2.54354 -0.00060 0.00012 -0.00107 -0.00095 2.54258 R7 2.01894 -0.00005 -0.00002 -0.00001 -0.00002 2.01892 R8 2.65170 -0.00035 -0.00026 -0.00035 -0.00061 2.65109 R9 2.01907 -0.00010 0.00000 -0.00019 -0.00019 2.01888 A1 1.85365 -0.00001 -0.00002 0.00023 0.00022 1.85387 A2 1.89244 0.00000 -0.00002 -0.00022 -0.00023 1.89221 A3 1.89244 0.00000 -0.00002 -0.00022 -0.00023 1.89221 A4 1.89194 0.00001 -0.00005 0.00039 0.00034 1.89228 A5 1.89194 0.00001 -0.00005 0.00039 0.00034 1.89228 A6 2.03345 0.00000 0.00013 -0.00051 -0.00038 2.03307 A7 1.85539 -0.00014 -0.00002 -0.00044 -0.00046 1.85492 A8 1.93042 0.00006 -0.00005 0.00012 0.00007 1.93050 A9 1.96736 -0.00004 -0.00016 0.00019 0.00003 1.96739 A10 2.38540 -0.00002 0.00020 -0.00031 -0.00011 2.38530 A11 1.93018 0.00016 0.00004 0.00035 0.00039 1.93058 A12 2.38465 0.00001 0.00013 0.00072 0.00085 2.38550 A13 1.96835 -0.00017 -0.00017 -0.00107 -0.00124 1.96711 A14 1.85514 -0.00008 0.00004 -0.00027 -0.00022 1.85491 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03011 0.00000 0.00007 -0.00046 -0.00039 -2.03050 D3 2.03011 0.00000 -0.00007 0.00046 0.00040 2.03050 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03044 0.00000 -0.00005 0.00006 0.00001 2.03045 D6 -2.03044 0.00000 0.00005 -0.00006 -0.00001 -2.03045 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-8.457399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338897 2.865151 0.274247 2 8 0 1.119762 2.855286 0.274247 3 6 0 1.522111 4.199225 0.274246 4 6 0 0.451479 5.014121 0.274246 5 8 0 -0.736813 4.268414 0.274246 6 1 0 -0.688720 2.405499 1.207441 7 1 0 -0.688719 2.405497 -0.658948 8 1 0 0.276934 6.068111 0.274245 9 1 0 2.584514 4.311945 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458692 0.000000 3 C 2.289782 1.402874 0.000000 4 C 2.289709 2.259905 1.345478 0.000000 5 O 1.458590 2.333196 2.259984 1.402896 0.000000 6 H 1.097501 2.084171 2.996011 2.995967 2.084135 7 H 1.097501 2.084171 2.996011 2.995967 2.084135 8 H 3.261626 3.321536 2.245708 1.068345 2.065573 9 H 3.261831 2.065757 1.068366 2.245638 3.321613 6 7 8 9 6 H 0.000000 7 H 1.866389 0.000000 8 H 3.901035 3.901035 0.000000 9 H 3.901211 3.901211 2.899836 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 1.183215 0.000483 0.000000 2 8 0 0.307070 1.166739 0.000001 3 6 0 -1.005790 0.672317 0.000000 4 6 0 -1.005157 -0.673160 -0.000001 5 8 0 0.308150 -1.166456 -0.000001 6 1 0 1.760845 0.000782 0.933195 7 1 0 1.760845 0.000783 -0.933194 8 1 0 -1.737765 -1.450751 -0.000001 9 1 0 -1.739301 1.449085 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853238 8.3684216 4.3919941 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 117.1049706951 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole PM6 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001145 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880313554088E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 -0.000017211 -0.000077747 -0.000000002 2 8 0.000018797 -0.000021297 -0.000000001 3 6 0.000046913 -0.000002071 0.000000004 4 6 -0.000038633 0.000062769 -0.000000005 5 8 -0.000018578 0.000034058 0.000000004 6 1 -0.000000713 -0.000001038 0.000007591 7 1 -0.000000713 -0.000001039 -0.000007591 8 1 0.000007480 0.000016773 -0.000000001 9 1 0.000002658 -0.000010408 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077747 RMS 0.000024990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067837 RMS 0.000018936 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 2 3 4 5 6 7 DE= -7.41D-07 DEPred=-8.46D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 2.60D-03 DXMaxT set to 8.27D-01 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00276 0.00684 0.01327 0.02575 0.05454 Eigenvalues --- 0.06645 0.06786 0.08141 0.08481 0.08888 Eigenvalues --- 0.15788 0.20930 0.22026 0.25230 0.26045 Eigenvalues --- 0.26283 0.27223 0.28166 0.33028 0.41748 Eigenvalues --- 0.64833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.04591478D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88893 0.11107 Iteration 1 RMS(Cart)= 0.00007575 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75653 0.00002 -0.00004 0.00006 0.00001 2.75654 R2 2.75634 0.00007 0.00012 0.00014 0.00027 2.75661 R3 2.07398 0.00001 -0.00003 0.00003 0.00000 2.07398 R4 2.07398 0.00001 -0.00003 0.00003 0.00000 2.07398 R5 2.65105 0.00003 0.00006 0.00001 0.00008 2.65113 R6 2.54258 0.00006 0.00011 -0.00005 0.00005 2.54264 R7 2.01892 0.00000 0.00000 -0.00001 0.00000 2.01892 R8 2.65109 0.00003 0.00007 -0.00007 0.00000 2.65109 R9 2.01888 0.00002 0.00002 0.00002 0.00004 2.01892 A1 1.85387 -0.00001 -0.00002 -0.00007 -0.00009 1.85378 A2 1.89221 0.00000 0.00003 0.00000 0.00003 1.89224 A3 1.89221 0.00000 0.00003 0.00000 0.00003 1.89224 A4 1.89228 0.00000 -0.00004 -0.00002 -0.00006 1.89222 A5 1.89228 0.00000 -0.00004 -0.00002 -0.00006 1.89222 A6 2.03307 0.00000 0.00004 0.00009 0.00013 2.03321 A7 1.85492 0.00001 0.00005 -0.00001 0.00004 1.85496 A8 1.93050 0.00001 -0.00001 0.00005 0.00004 1.93054 A9 1.96739 -0.00001 0.00000 -0.00017 -0.00018 1.96721 A10 2.38530 0.00001 0.00001 0.00012 0.00014 2.38543 A11 1.93058 -0.00002 -0.00004 0.00000 -0.00005 1.93053 A12 2.38550 0.00000 -0.00009 -0.00001 -0.00010 2.38540 A13 1.96711 0.00002 0.00014 0.00001 0.00015 1.96726 A14 1.85491 0.00002 0.00002 0.00003 0.00005 1.85497 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03050 0.00000 0.00004 0.00006 0.00010 -2.03040 D3 2.03050 0.00000 -0.00004 -0.00006 -0.00010 2.03040 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03045 0.00000 0.00000 -0.00004 -0.00004 2.03041 D6 -2.03045 0.00000 0.00000 0.00004 0.00004 -2.03041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.841560D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4586 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3455 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4029 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0683 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.219 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4155 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.4155 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4197 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4197 -DE/DX = 0.0 ! ! A6 A(6,1,7) 116.4865 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.2792 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.6094 -DE/DX = 0.0 ! ! A9 A(2,3,9) 112.7231 -DE/DX = 0.0 ! ! A10 A(4,3,9) 136.6676 -DE/DX = 0.0 ! ! A11 A(3,4,5) 110.6138 -DE/DX = 0.0 ! ! A12 A(3,4,8) 136.6791 -DE/DX = 0.0 ! ! A13 A(5,4,8) 112.707 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.2786 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -116.3392 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 116.3392 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,5,4) 116.3364 -DE/DX = 0.0 ! ! D6 D(7,1,5,4) -116.3364 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D11 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(8,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338897 2.865151 0.274247 2 8 0 1.119762 2.855286 0.274247 3 6 0 1.522111 4.199225 0.274246 4 6 0 0.451479 5.014121 0.274246 5 8 0 -0.736813 4.268414 0.274246 6 1 0 -0.688720 2.405499 1.207441 7 1 0 -0.688719 2.405497 -0.658948 8 1 0 0.276934 6.068111 0.274245 9 1 0 2.584514 4.311945 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458692 0.000000 3 C 2.289782 1.402874 0.000000 4 C 2.289709 2.259905 1.345478 0.000000 5 O 1.458590 2.333196 2.259984 1.402896 0.000000 6 H 1.097501 2.084171 2.996011 2.995967 2.084135 7 H 1.097501 2.084171 2.996011 2.995967 2.084135 8 H 3.261626 3.321536 2.245708 1.068345 2.065573 9 H 3.261831 2.065757 1.068366 2.245638 3.321613 6 7 8 9 6 H 0.000000 7 H 1.866389 0.000000 8 H 3.901035 3.901035 0.000000 9 H 3.901211 3.901211 2.899836 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 1.183215 0.000483 0.000000 2 8 0 0.307070 1.166739 0.000001 3 6 0 -1.005790 0.672317 0.000000 4 6 0 -1.005157 -0.673160 -0.000001 5 8 0 0.308150 -1.166456 -0.000001 6 1 0 1.760845 0.000782 0.933195 7 1 0 1.760845 0.000783 -0.933194 8 1 0 -1.737765 -1.450751 -0.000001 9 1 0 -1.739301 1.449085 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853238 8.3684216 4.3919941 ********************************************************************** 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 -- -1.18429 -1.07433 -0.98208 -0.88868 -0.81685 Alpha occ. eigenvalues -- -0.66274 -0.63580 -0.58503 -0.58049 -0.50998 Alpha occ. eigenvalues -- -0.49667 -0.47088 -0.46541 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06923 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16278 0.17400 0.18072 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18429 -1.07433 -0.98208 -0.88868 -0.81685 1 1 C 1S 0.32604 -0.00004 -0.42041 0.48806 0.00007 2 1PX -0.19676 -0.00011 -0.02625 0.12656 -0.00011 3 1PY -0.00013 0.24423 -0.00002 0.00006 0.29845 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 O 1S 0.48028 0.62729 -0.15205 -0.36155 0.13930 6 1PX -0.07046 -0.06798 -0.26704 0.16038 0.40043 7 1PY -0.21675 -0.09028 0.05764 -0.17364 -0.06472 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.30234 0.15645 0.46782 0.20701 -0.35750 10 1PX 0.18269 0.14619 -0.06716 -0.16003 0.01316 11 1PY -0.07665 0.11882 -0.13147 -0.21942 -0.26195 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.30237 -0.15627 0.46789 0.20695 0.35749 14 1PX 0.18264 -0.14625 -0.06724 -0.16021 -0.01290 15 1PY 0.07680 0.11875 0.13135 0.21931 -0.26198 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 O 1S 0.48040 -0.62722 -0.15189 -0.36155 -0.13933 18 1PX -0.07063 0.06796 -0.26706 0.16029 -0.40037 19 1PY 0.21672 -0.09021 -0.05788 0.17380 -0.06502 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.09983 -0.00001 -0.19036 0.25362 0.00005 22 7 H 1S 0.09983 -0.00001 -0.19036 0.25362 0.00005 23 8 H 1S 0.06462 -0.06341 0.19141 0.07319 0.27374 24 9 H 1S 0.06460 0.06344 0.19138 0.07326 -0.27373 6 7 8 9 10 O O O O O Eigenvalues -- -0.66274 -0.63580 -0.58503 -0.58049 -0.50998 1 1 C 1S 0.12183 0.00000 -0.15396 0.00008 -0.07271 2 1PX 0.32925 0.00000 -0.33049 -0.00001 0.40822 3 1PY 0.00015 0.00000 0.00003 0.37327 0.00037 4 1PZ 0.00000 0.59807 0.00000 0.00000 0.00000 5 2 O 1S 0.18851 0.00000 0.17710 -0.08012 0.13981 6 1PX 0.04344 0.00000 0.44654 0.36605 0.00714 7 1PY 0.33250 0.00000 0.02700 -0.12109 0.33810 8 1PZ 0.00000 0.40552 0.00000 0.00000 0.00000 9 3 C 1S 0.10195 0.00000 0.01676 0.19200 0.04049 10 1PX -0.26840 0.00000 -0.32712 -0.33113 0.09736 11 1PY 0.28996 0.00000 -0.22282 0.13384 -0.42777 12 1PZ 0.00000 0.21990 0.00000 0.00000 0.00000 13 4 C 1S 0.10192 0.00000 0.01661 -0.19205 0.04039 14 1PX -0.26812 0.00000 -0.32695 0.33136 0.09667 15 1PY -0.29021 0.00000 0.22264 0.13389 0.42780 16 1PZ 0.00000 0.21991 0.00000 0.00000 0.00000 17 5 O 1S 0.18850 0.00000 0.17710 0.07998 0.14017 18 1PX 0.04374 0.00000 0.44610 -0.36644 0.00761 19 1PY -0.33248 0.00000 -0.02669 -0.12134 -0.33905 20 1PZ 0.00000 0.40559 0.00000 0.00000 0.00000 21 6 H 1S 0.18069 0.32912 -0.20747 0.00011 0.12903 22 7 H 1S 0.18069 -0.32912 -0.20747 0.00011 0.12903 23 8 H 1S 0.30205 0.00000 0.04843 -0.33256 -0.26272 24 9 H 1S 0.30207 0.00000 0.04881 0.33251 -0.26284 11 12 13 14 15 O O O O V Eigenvalues -- -0.49667 -0.47088 -0.46541 -0.32463 0.02395 1 1 C 1S -0.00005 0.00000 0.00000 0.00000 0.00000 2 1PX 0.00045 0.00000 0.00000 0.00000 0.00000 3 1PY -0.23905 0.00000 0.00000 0.00000 0.00000 4 1PZ 0.00000 -0.41919 -0.00050 -0.13227 0.00000 5 2 O 1S 0.19811 0.00000 0.00000 0.00000 0.00000 6 1PX 0.13502 0.00000 0.00000 0.00000 0.00000 7 1PY 0.60044 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.30069 -0.67722 0.48942 -0.20233 9 3 C 1S -0.07712 0.00000 0.00000 0.00000 0.00000 10 1PX -0.19886 0.00000 0.00000 0.00000 0.00000 11 1PY 0.03480 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.47734 -0.20179 -0.47320 0.67756 13 4 C 1S 0.07719 0.00000 0.00000 0.00000 0.00000 14 1PX 0.19902 0.00000 0.00000 0.00000 0.00000 15 1PY 0.03563 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.47688 0.20284 -0.47323 -0.67754 17 5 O 1S -0.19792 0.00000 0.00000 0.00000 0.00000 18 1PX -0.13561 0.00000 0.00000 0.00000 0.00000 19 1PY 0.59976 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.29915 0.67787 0.48941 0.20230 21 6 H 1S 0.00011 -0.30749 -0.00038 -0.16672 0.00000 22 7 H 1S 0.00011 0.30749 0.00038 0.16672 0.00000 23 8 H 1S -0.08396 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.08354 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06923 0.09753 0.14994 0.16278 1 1 C 1S 0.00013 -0.31446 -0.27116 -0.00003 -0.00001 2 1PX -0.00054 0.45177 0.45157 -0.00018 0.00005 3 1PY 0.66792 0.00036 0.00034 0.43608 -0.12344 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 O 1S -0.19795 0.16535 -0.02509 0.03022 -0.02509 6 1PX -0.02162 -0.15064 0.40144 -0.41747 0.08881 7 1PY 0.31913 -0.41126 -0.14691 0.00745 -0.07904 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.10341 -0.14856 0.12620 -0.32230 -0.43207 10 1PX 0.28646 -0.30115 0.35550 -0.33610 0.20712 11 1PY 0.16591 -0.09398 0.10715 -0.05578 0.45106 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S -0.10334 -0.14862 0.12612 0.32222 0.43213 14 1PX -0.28664 -0.30148 0.35551 0.33617 -0.20754 15 1PY 0.16562 0.09377 -0.10672 -0.05540 0.45079 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 O 1S 0.19789 0.16548 -0.02499 -0.03018 0.02508 18 1PX 0.02129 -0.15102 0.40131 0.41744 -0.08872 19 1PY 0.31884 0.41133 0.14741 0.00784 -0.07911 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.08637 -0.06833 0.00000 0.00001 22 7 H 1S 0.00000 0.08637 -0.06833 0.00000 0.00001 23 8 H 1S 0.12354 0.00950 0.13966 -0.09867 -0.21120 24 9 H 1S -0.12365 0.00947 0.13956 0.09877 0.21114 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18072 0.19875 0.20037 1 1 C 1S -0.50713 0.00000 0.00026 0.07303 2 1PX -0.38868 0.00000 -0.00016 -0.03509 3 1PY -0.00020 0.00000 0.05722 -0.00025 4 1PZ 0.00000 0.67015 0.00000 0.00000 5 2 O 1S -0.03115 0.00000 -0.02847 -0.00178 6 1PX 0.07022 0.00000 0.00092 -0.08976 7 1PY 0.00998 0.00000 0.06924 0.05156 8 1PZ 0.00000 -0.07772 0.00000 0.00000 9 3 C 1S -0.00069 0.00000 -0.06175 -0.31051 10 1PX 0.06052 0.00000 0.30258 0.16438 11 1PY 0.00459 0.00000 -0.40614 -0.30124 12 1PZ 0.00000 0.00878 0.00000 0.00000 13 4 C 1S -0.00071 0.00000 0.05956 -0.31095 14 1PX 0.06054 0.00000 -0.30095 0.16612 15 1PY -0.00454 0.00000 -0.40430 0.30438 16 1PZ 0.00000 0.00879 0.00000 0.00000 17 5 O 1S -0.03116 0.00000 0.02844 -0.00196 18 1PX 0.07024 0.00000 -0.00158 -0.08979 19 1PY -0.00992 0.00000 0.06884 -0.05211 20 1PZ 0.00000 -0.07775 0.00000 0.00000 21 6 H 1S 0.53323 -0.51897 -0.00009 -0.02586 22 7 H 1S 0.53323 0.51897 -0.00009 -0.02586 23 8 H 1S 0.04310 0.00000 -0.48171 0.52109 24 9 H 1S 0.04308 0.00000 0.48542 0.51764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.13993 0.87938 3 1PY 0.00007 0.00011 0.69040 4 1PZ 0.00000 0.00000 0.00000 1.10181 5 2 O 1S 0.05911 -0.15129 0.23503 0.00000 1.85903 6 1PX 0.20728 -0.17833 0.41462 0.00000 0.09520 7 1PY -0.33585 0.51603 -0.45982 0.00000 0.25531 8 1PZ 0.00000 0.00000 0.00000 0.10417 0.00000 9 3 C 1S 0.01964 -0.00205 0.04322 0.00000 0.08953 10 1PX 0.04052 0.00989 -0.07295 0.00000 0.28313 11 1PY 0.04783 -0.02944 -0.01529 0.00000 0.10424 12 1PZ 0.00000 0.00000 0.00000 -0.01178 0.00000 13 4 C 1S 0.01965 -0.00202 -0.04324 0.00000 0.01901 14 1PX 0.04057 0.00978 0.07299 0.00000 -0.03945 15 1PY -0.04780 0.02947 -0.01520 0.00000 0.03296 16 1PZ 0.00000 0.00000 0.00000 -0.01177 0.00000 17 5 O 1S 0.05913 -0.15110 -0.23521 0.00000 0.02513 18 1PX 0.20702 -0.17750 -0.41442 0.00000 0.05279 19 1PY 0.33607 -0.51578 -0.46060 0.00000 -0.00372 20 1PZ 0.00000 0.00000 0.00000 0.10420 0.00000 21 6 H 1S 0.56187 0.39636 0.00020 0.69557 0.00113 22 7 H 1S 0.56187 0.39637 0.00020 -0.69557 0.00113 23 8 H 1S 0.04953 -0.06467 -0.07583 0.00000 0.02525 24 9 H 1S 0.04952 -0.06475 0.07578 0.00000 -0.00829 6 7 8 9 10 6 1PX 1.24105 7 1PY 0.03584 1.38716 8 1PZ 0.00000 0.00000 1.90605 9 3 C 1S -0.38950 -0.17402 0.00000 1.12105 10 1PX -0.66074 -0.34840 0.00000 -0.13658 0.84551 11 1PY -0.28784 0.00764 0.00000 0.02731 -0.10792 12 1PZ 0.00000 0.00000 0.27554 0.00000 0.00000 13 4 C 1S -0.01406 0.06812 0.00000 0.34075 -0.01611 14 1PX -0.04924 0.02495 0.00000 -0.01659 0.16200 15 1PY 0.05079 0.03684 0.00000 0.51346 -0.04137 16 1PZ 0.00000 0.00000 -0.27280 0.00000 0.00000 17 5 O 1S 0.05279 0.00376 0.00000 0.01902 -0.03942 18 1PX -0.02846 -0.03206 0.00000 -0.01400 -0.04915 19 1PY 0.03187 0.16155 0.00000 -0.06812 -0.02502 20 1PZ 0.00000 0.00000 0.06978 0.00000 0.00000 21 6 H 1S 0.00136 0.04300 -0.08067 0.02759 0.04462 22 7 H 1S 0.00136 0.04300 0.08067 0.02759 0.04462 23 8 H 1S -0.06040 -0.04981 0.00000 -0.03992 -0.02821 24 9 H 1S 0.01641 0.03816 0.00000 0.62076 -0.51290 11 12 13 14 15 11 1PY 0.97976 12 1PZ 0.00000 1.08168 13 4 C 1S -0.51351 0.00000 1.12106 14 1PX 0.04206 0.00000 -0.13656 0.84528 15 1PY -0.57228 0.00000 -0.02742 0.10781 0.97997 16 1PZ 0.00000 0.91798 0.00000 0.00000 0.00000 17 5 O 1S -0.03300 0.00000 0.08951 0.28324 -0.10397 18 1PX -0.05087 0.00000 -0.38961 -0.66131 0.28719 19 1PY 0.03678 0.00000 0.17368 0.34783 0.00821 20 1PZ 0.00000 -0.27277 0.00000 0.00000 0.00000 21 6 H 1S 0.01032 0.00912 0.02759 0.04464 -0.01028 22 7 H 1S 0.01032 -0.00912 0.02759 0.04464 -0.01028 23 8 H 1S 0.03265 0.00000 0.62075 -0.51235 -0.53975 24 9 H 1S 0.53922 0.00000 -0.03992 -0.02820 -0.03266 16 17 18 19 20 16 1PZ 1.08173 17 5 O 1S 0.00000 1.85901 18 1PX 0.00000 0.09538 1.24113 19 1PY 0.00000 -0.25525 -0.03598 1.38708 20 1PZ 0.27550 0.00000 0.00000 0.00000 1.90606 21 6 H 1S 0.00912 0.00114 0.00139 -0.04300 -0.08070 22 7 H 1S -0.00912 0.00114 0.00139 -0.04300 0.08070 23 8 H 1S 0.00000 -0.00830 0.01642 -0.03816 0.00000 24 9 H 1S 0.00000 0.02526 -0.06044 0.04975 0.00000 21 22 23 24 21 6 H 1S 0.86707 22 7 H 1S -0.05560 0.86707 23 8 H 1S -0.00165 -0.00165 0.81074 24 9 H 1S -0.00165 -0.00165 0.02455 0.81074 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.00000 0.87938 3 1PY 0.00000 0.00000 0.69040 4 1PZ 0.00000 0.00000 0.00000 1.10181 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85903 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.24105 7 1PY 0.00000 1.38716 8 1PZ 0.00000 0.00000 1.90605 9 3 C 1S 0.00000 0.00000 0.00000 1.12105 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84551 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97976 12 1PZ 0.00000 1.08168 13 4 C 1S 0.00000 0.00000 1.12106 14 1PX 0.00000 0.00000 0.00000 0.84528 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97997 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08173 17 5 O 1S 0.00000 1.85901 18 1PX 0.00000 0.00000 1.24113 19 1PY 0.00000 0.00000 0.00000 1.38708 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90606 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 6 H 1S 0.86707 22 7 H 1S 0.00000 0.86707 23 8 H 1S 0.00000 0.00000 0.81074 24 9 H 1S 0.00000 0.00000 0.00000 0.81074 Gross orbital populations: 1 1 1 C 1S 1.13016 2 1PX 0.87938 3 1PY 0.69040 4 1PZ 1.10181 5 2 O 1S 1.85903 6 1PX 1.24105 7 1PY 1.38716 8 1PZ 1.90605 9 3 C 1S 1.12105 10 1PX 0.84551 11 1PY 0.97976 12 1PZ 1.08168 13 4 C 1S 1.12106 14 1PX 0.84528 15 1PY 0.97997 16 1PZ 1.08173 17 5 O 1S 1.85901 18 1PX 1.24113 19 1PY 1.38708 20 1PZ 1.90606 21 6 H 1S 0.86707 22 7 H 1S 0.86707 23 8 H 1S 0.81074 24 9 H 1S 0.81074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801748 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.393294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027997 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028045 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393284 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867073 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867073 0.000000 0.000000 8 H 0.000000 0.810744 0.000000 9 H 0.000000 0.000000 0.810741 Mulliken charges: 1 1 C 0.198252 2 O -0.393294 3 C -0.027997 4 C -0.028045 5 O -0.393284 6 H 0.132927 7 H 0.132927 8 H 0.189256 9 H 0.189259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464105 2 O -0.393294 3 C 0.161262 4 C 0.161211 5 O -0.393284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3965 Y= -0.0003 Z= 0.0000 Tot= 0.3965 N-N= 1.171049706951D+02 E-N=-1.997919298879D+02 KE=-1.523837532431D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184286 -0.968105 2 O -1.074333 -0.819397 3 O -0.982077 -0.883943 4 O -0.888683 -0.756559 5 O -0.816853 -0.678276 6 O -0.662738 -0.555695 7 O -0.635803 -0.525254 8 O -0.585030 -0.417082 9 O -0.580488 -0.466707 10 O -0.509983 -0.395689 11 O -0.496671 -0.285022 12 O -0.470876 -0.400977 13 O -0.465405 -0.252214 14 O -0.324626 -0.214267 15 V 0.023951 -0.208785 16 V 0.047304 -0.141153 17 V 0.069231 -0.101631 18 V 0.097532 -0.085553 19 V 0.149940 -0.060775 20 V 0.162785 -0.154365 21 V 0.173997 -0.233458 22 V 0.180717 -0.205817 23 V 0.198748 -0.178689 24 V 0.200365 -0.206307 Total kinetic energy from orbitals=-1.523837532431D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C3H4O2|JJR115|19-Feb-2018 |0||# opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultr afine pop=full||Optimisation of dioxole PM6 ex 2||0,1|C,-0.3388965503, 2.8651506736,0.2742465503|O,1.1197622983,2.8552864212,0.2742470049|C,1 .5221113989,4.1992245888,0.2742464253|C,0.4514788295,5.01412089,0.2742 456438|O,-0.7368132652,4.2684140657,0.2742455914|H,-0.6887197223,2.405 4985821,1.207440988|H,-0.6887191468,2.405497481,-0.6589475601|H,0.2769 335976,6.0681113636,0.2742450408|H,2.5845141103,4.3119450739,0.2742467 157||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880314|RMSD=5.700e-009| RMSF=2.499e-005|Dipole=0.0944654,0.1241596,0.|PG=C01 [X(C3H4O2)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:10:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole PM6 ex 2.chk" -------------------------------- Optimisation of dioxole PM6 ex 2 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3388965503,2.8651506736,0.2742465503 O,0,1.1197622983,2.8552864212,0.2742470049 C,0,1.5221113989,4.1992245888,0.2742464253 C,0,0.4514788295,5.01412089,0.2742456438 O,0,-0.7368132652,4.2684140657,0.2742455914 H,0,-0.6887197223,2.4054985821,1.207440988 H,0,-0.6887191468,2.405497481,-0.6589475601 H,0,0.2769335976,6.0681113636,0.2742450408 H,0,2.5845141103,4.3119450739,0.2742467157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4586 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3455 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4029 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0683 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.219 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.4155 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.4155 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.4197 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 108.4197 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 116.4865 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.2792 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.6094 calculate D2E/DX2 analytically ! ! A9 A(2,3,9) 112.7231 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 136.6676 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 110.6138 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 136.6791 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 112.707 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 106.2786 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -116.3392 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 116.3392 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,5,4) 116.3364 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,4) -116.3364 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,1) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338897 2.865151 0.274247 2 8 0 1.119762 2.855286 0.274247 3 6 0 1.522111 4.199225 0.274246 4 6 0 0.451479 5.014121 0.274246 5 8 0 -0.736813 4.268414 0.274246 6 1 0 -0.688720 2.405499 1.207441 7 1 0 -0.688719 2.405497 -0.658948 8 1 0 0.276934 6.068111 0.274245 9 1 0 2.584514 4.311945 0.274247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458692 0.000000 3 C 2.289782 1.402874 0.000000 4 C 2.289709 2.259905 1.345478 0.000000 5 O 1.458590 2.333196 2.259984 1.402896 0.000000 6 H 1.097501 2.084171 2.996011 2.995967 2.084135 7 H 1.097501 2.084171 2.996011 2.995967 2.084135 8 H 3.261626 3.321536 2.245708 1.068345 2.065573 9 H 3.261831 2.065757 1.068366 2.245638 3.321613 6 7 8 9 6 H 0.000000 7 H 1.866389 0.000000 8 H 3.901035 3.901035 0.000000 9 H 3.901211 3.901211 2.899836 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 1.183215 0.000483 0.000000 2 8 0 0.307070 1.166739 0.000001 3 6 0 -1.005790 0.672317 0.000000 4 6 0 -1.005157 -0.673160 -0.000001 5 8 0 0.308150 -1.166456 -0.000001 6 1 0 1.760845 0.000782 0.933195 7 1 0 1.760845 0.000783 -0.933194 8 1 0 -1.737765 -1.450751 -0.000001 9 1 0 -1.739301 1.449085 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853238 8.3684216 4.3919941 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.235952369809 0.000912692459 0.000000558928 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 O2 Shell 2 SP 6 bf 5 - 8 0.580278669951 2.204817291180 0.000001418150 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 C3 Shell 3 SP 6 bf 9 - 12 -1.900667405930 1.270495517041 0.000000322763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.899470983776 -1.272088459432 -0.000001154112 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 O5 Shell 5 SP 6 bf 17 - 20 0.582319790482 -2.204283280900 -0.000001253140 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 H6 Shell 6 S 6 bf 21 - 21 3.327514533278 0.001477886946 1.763482474945 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 H7 Shell 7 S 6 bf 22 - 22 3.327515529362 0.001480012946 -1.763480738416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -3.283900005255 -2.741521634777 -0.000002293564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -3.286801621472 2.738373152234 0.000000871485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1049706951 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\Optimisation of dioxole PM6 ex 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880313554087E-01 A.U. after 2 cycles NFock= 1 Conv=0.43D-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=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.17D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.93D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.24D-10 Max=4.31D-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 -- -1.18429 -1.07433 -0.98208 -0.88868 -0.81685 Alpha occ. eigenvalues -- -0.66274 -0.63580 -0.58503 -0.58049 -0.50998 Alpha occ. eigenvalues -- -0.49667 -0.47088 -0.46541 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06923 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16278 0.17400 0.18072 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18429 -1.07433 -0.98208 -0.88868 -0.81685 1 1 C 1S 0.32604 -0.00004 -0.42041 0.48806 0.00007 2 1PX -0.19676 -0.00011 -0.02625 0.12656 -0.00011 3 1PY -0.00013 0.24423 -0.00002 0.00006 0.29845 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 O 1S 0.48028 0.62729 -0.15205 -0.36155 0.13930 6 1PX -0.07046 -0.06798 -0.26704 0.16038 0.40043 7 1PY -0.21675 -0.09028 0.05764 -0.17364 -0.06472 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.30234 0.15645 0.46782 0.20701 -0.35750 10 1PX 0.18269 0.14619 -0.06716 -0.16003 0.01316 11 1PY -0.07665 0.11882 -0.13147 -0.21942 -0.26195 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.30237 -0.15627 0.46789 0.20695 0.35749 14 1PX 0.18264 -0.14625 -0.06724 -0.16021 -0.01290 15 1PY 0.07680 0.11875 0.13135 0.21931 -0.26198 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 O 1S 0.48040 -0.62722 -0.15189 -0.36155 -0.13933 18 1PX -0.07063 0.06796 -0.26706 0.16029 -0.40037 19 1PY 0.21672 -0.09021 -0.05788 0.17380 -0.06502 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.09983 -0.00001 -0.19036 0.25362 0.00005 22 7 H 1S 0.09983 -0.00001 -0.19036 0.25362 0.00005 23 8 H 1S 0.06462 -0.06341 0.19141 0.07319 0.27374 24 9 H 1S 0.06460 0.06344 0.19138 0.07326 -0.27373 6 7 8 9 10 O O O O O Eigenvalues -- -0.66274 -0.63580 -0.58503 -0.58049 -0.50998 1 1 C 1S 0.12183 0.00000 -0.15396 0.00008 -0.07271 2 1PX 0.32925 0.00000 -0.33049 -0.00001 0.40822 3 1PY 0.00015 0.00000 0.00003 0.37327 0.00037 4 1PZ 0.00000 0.59807 0.00000 0.00000 0.00000 5 2 O 1S 0.18851 0.00000 0.17710 -0.08012 0.13981 6 1PX 0.04344 0.00000 0.44654 0.36605 0.00714 7 1PY 0.33250 0.00000 0.02700 -0.12109 0.33810 8 1PZ 0.00000 0.40552 0.00000 0.00000 0.00000 9 3 C 1S 0.10195 0.00000 0.01676 0.19200 0.04049 10 1PX -0.26840 0.00000 -0.32712 -0.33113 0.09736 11 1PY 0.28996 0.00000 -0.22282 0.13384 -0.42777 12 1PZ 0.00000 0.21990 0.00000 0.00000 0.00000 13 4 C 1S 0.10192 0.00000 0.01661 -0.19205 0.04039 14 1PX -0.26812 0.00000 -0.32695 0.33136 0.09667 15 1PY -0.29021 0.00000 0.22264 0.13389 0.42780 16 1PZ 0.00000 0.21991 0.00000 0.00000 0.00000 17 5 O 1S 0.18850 0.00000 0.17710 0.07998 0.14017 18 1PX 0.04374 0.00000 0.44610 -0.36644 0.00761 19 1PY -0.33248 0.00000 -0.02669 -0.12134 -0.33905 20 1PZ 0.00000 0.40559 0.00000 0.00000 0.00000 21 6 H 1S 0.18069 0.32912 -0.20747 0.00011 0.12903 22 7 H 1S 0.18069 -0.32912 -0.20747 0.00011 0.12903 23 8 H 1S 0.30205 0.00000 0.04843 -0.33256 -0.26272 24 9 H 1S 0.30207 0.00000 0.04881 0.33251 -0.26284 11 12 13 14 15 O O O O V Eigenvalues -- -0.49667 -0.47088 -0.46541 -0.32463 0.02395 1 1 C 1S -0.00005 0.00000 0.00000 0.00000 0.00000 2 1PX 0.00045 0.00000 0.00000 0.00000 0.00000 3 1PY -0.23905 0.00000 0.00000 0.00000 0.00000 4 1PZ 0.00000 -0.41919 -0.00050 -0.13227 0.00000 5 2 O 1S 0.19811 0.00000 0.00000 0.00000 0.00000 6 1PX 0.13502 0.00000 0.00000 0.00000 0.00000 7 1PY 0.60044 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.30069 -0.67722 0.48942 -0.20233 9 3 C 1S -0.07712 0.00000 0.00000 0.00000 0.00000 10 1PX -0.19886 0.00000 0.00000 0.00000 0.00000 11 1PY 0.03480 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.47734 -0.20179 -0.47320 0.67756 13 4 C 1S 0.07719 0.00000 0.00000 0.00000 0.00000 14 1PX 0.19902 0.00000 0.00000 0.00000 0.00000 15 1PY 0.03563 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.47688 0.20284 -0.47323 -0.67754 17 5 O 1S -0.19792 0.00000 0.00000 0.00000 0.00000 18 1PX -0.13561 0.00000 0.00000 0.00000 0.00000 19 1PY 0.59976 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.29915 0.67787 0.48941 0.20230 21 6 H 1S 0.00011 -0.30749 -0.00038 -0.16672 0.00000 22 7 H 1S 0.00011 0.30749 0.00038 0.16672 0.00000 23 8 H 1S -0.08396 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.08354 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06923 0.09753 0.14994 0.16278 1 1 C 1S 0.00013 -0.31446 -0.27116 -0.00003 -0.00001 2 1PX -0.00054 0.45177 0.45157 -0.00018 0.00005 3 1PY 0.66792 0.00036 0.00034 0.43608 -0.12344 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 O 1S -0.19795 0.16535 -0.02509 0.03022 -0.02509 6 1PX -0.02162 -0.15064 0.40144 -0.41747 0.08881 7 1PY 0.31913 -0.41126 -0.14691 0.00745 -0.07904 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.10341 -0.14856 0.12620 -0.32230 -0.43207 10 1PX 0.28646 -0.30115 0.35550 -0.33610 0.20712 11 1PY 0.16591 -0.09398 0.10715 -0.05578 0.45106 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S -0.10334 -0.14862 0.12612 0.32222 0.43213 14 1PX -0.28664 -0.30148 0.35551 0.33617 -0.20754 15 1PY 0.16562 0.09377 -0.10672 -0.05540 0.45079 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 O 1S 0.19789 0.16548 -0.02499 -0.03018 0.02508 18 1PX 0.02129 -0.15102 0.40131 0.41744 -0.08872 19 1PY 0.31884 0.41133 0.14741 0.00784 -0.07911 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.08637 -0.06833 0.00000 0.00001 22 7 H 1S 0.00000 0.08637 -0.06833 0.00000 0.00001 23 8 H 1S 0.12354 0.00950 0.13966 -0.09867 -0.21120 24 9 H 1S -0.12365 0.00947 0.13956 0.09877 0.21114 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18072 0.19875 0.20037 1 1 C 1S -0.50713 0.00000 0.00026 0.07303 2 1PX -0.38868 0.00000 -0.00016 -0.03509 3 1PY -0.00020 0.00000 0.05722 -0.00025 4 1PZ 0.00000 0.67015 0.00000 0.00000 5 2 O 1S -0.03115 0.00000 -0.02847 -0.00178 6 1PX 0.07022 0.00000 0.00092 -0.08976 7 1PY 0.00998 0.00000 0.06924 0.05156 8 1PZ 0.00000 -0.07772 0.00000 0.00000 9 3 C 1S -0.00069 0.00000 -0.06175 -0.31051 10 1PX 0.06052 0.00000 0.30258 0.16438 11 1PY 0.00459 0.00000 -0.40614 -0.30124 12 1PZ 0.00000 0.00878 0.00000 0.00000 13 4 C 1S -0.00071 0.00000 0.05956 -0.31095 14 1PX 0.06054 0.00000 -0.30095 0.16612 15 1PY -0.00454 0.00000 -0.40430 0.30438 16 1PZ 0.00000 0.00879 0.00000 0.00000 17 5 O 1S -0.03116 0.00000 0.02844 -0.00196 18 1PX 0.07024 0.00000 -0.00158 -0.08979 19 1PY -0.00992 0.00000 0.06884 -0.05211 20 1PZ 0.00000 -0.07775 0.00000 0.00000 21 6 H 1S 0.53323 -0.51897 -0.00009 -0.02586 22 7 H 1S 0.53323 0.51897 -0.00009 -0.02586 23 8 H 1S 0.04310 0.00000 -0.48171 0.52109 24 9 H 1S 0.04308 0.00000 0.48542 0.51764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.13993 0.87938 3 1PY 0.00007 0.00011 0.69040 4 1PZ 0.00000 0.00000 0.00000 1.10181 5 2 O 1S 0.05911 -0.15129 0.23503 0.00000 1.85903 6 1PX 0.20728 -0.17833 0.41462 0.00000 0.09520 7 1PY -0.33585 0.51603 -0.45982 0.00000 0.25531 8 1PZ 0.00000 0.00000 0.00000 0.10417 0.00000 9 3 C 1S 0.01964 -0.00205 0.04322 0.00000 0.08953 10 1PX 0.04052 0.00989 -0.07295 0.00000 0.28313 11 1PY 0.04783 -0.02944 -0.01529 0.00000 0.10424 12 1PZ 0.00000 0.00000 0.00000 -0.01178 0.00000 13 4 C 1S 0.01965 -0.00202 -0.04324 0.00000 0.01901 14 1PX 0.04057 0.00978 0.07299 0.00000 -0.03945 15 1PY -0.04780 0.02947 -0.01520 0.00000 0.03296 16 1PZ 0.00000 0.00000 0.00000 -0.01177 0.00000 17 5 O 1S 0.05913 -0.15110 -0.23521 0.00000 0.02513 18 1PX 0.20702 -0.17750 -0.41442 0.00000 0.05279 19 1PY 0.33607 -0.51578 -0.46060 0.00000 -0.00372 20 1PZ 0.00000 0.00000 0.00000 0.10420 0.00000 21 6 H 1S 0.56187 0.39636 0.00020 0.69557 0.00113 22 7 H 1S 0.56187 0.39637 0.00020 -0.69557 0.00113 23 8 H 1S 0.04953 -0.06467 -0.07583 0.00000 0.02525 24 9 H 1S 0.04952 -0.06475 0.07578 0.00000 -0.00829 6 7 8 9 10 6 1PX 1.24105 7 1PY 0.03584 1.38716 8 1PZ 0.00000 0.00000 1.90605 9 3 C 1S -0.38950 -0.17402 0.00000 1.12105 10 1PX -0.66074 -0.34840 0.00000 -0.13658 0.84551 11 1PY -0.28784 0.00764 0.00000 0.02731 -0.10792 12 1PZ 0.00000 0.00000 0.27554 0.00000 0.00000 13 4 C 1S -0.01406 0.06812 0.00000 0.34075 -0.01611 14 1PX -0.04924 0.02495 0.00000 -0.01659 0.16200 15 1PY 0.05079 0.03684 0.00000 0.51346 -0.04137 16 1PZ 0.00000 0.00000 -0.27280 0.00000 0.00000 17 5 O 1S 0.05279 0.00376 0.00000 0.01902 -0.03942 18 1PX -0.02846 -0.03206 0.00000 -0.01400 -0.04915 19 1PY 0.03187 0.16155 0.00000 -0.06812 -0.02502 20 1PZ 0.00000 0.00000 0.06978 0.00000 0.00000 21 6 H 1S 0.00136 0.04300 -0.08067 0.02759 0.04462 22 7 H 1S 0.00136 0.04300 0.08067 0.02759 0.04462 23 8 H 1S -0.06040 -0.04981 0.00000 -0.03992 -0.02821 24 9 H 1S 0.01641 0.03816 0.00000 0.62076 -0.51290 11 12 13 14 15 11 1PY 0.97976 12 1PZ 0.00000 1.08168 13 4 C 1S -0.51351 0.00000 1.12106 14 1PX 0.04206 0.00000 -0.13656 0.84528 15 1PY -0.57228 0.00000 -0.02742 0.10781 0.97997 16 1PZ 0.00000 0.91798 0.00000 0.00000 0.00000 17 5 O 1S -0.03300 0.00000 0.08951 0.28324 -0.10397 18 1PX -0.05087 0.00000 -0.38961 -0.66131 0.28719 19 1PY 0.03678 0.00000 0.17368 0.34783 0.00821 20 1PZ 0.00000 -0.27277 0.00000 0.00000 0.00000 21 6 H 1S 0.01032 0.00912 0.02759 0.04464 -0.01028 22 7 H 1S 0.01032 -0.00912 0.02759 0.04464 -0.01028 23 8 H 1S 0.03265 0.00000 0.62075 -0.51235 -0.53975 24 9 H 1S 0.53922 0.00000 -0.03992 -0.02820 -0.03266 16 17 18 19 20 16 1PZ 1.08173 17 5 O 1S 0.00000 1.85901 18 1PX 0.00000 0.09538 1.24113 19 1PY 0.00000 -0.25525 -0.03598 1.38708 20 1PZ 0.27550 0.00000 0.00000 0.00000 1.90606 21 6 H 1S 0.00912 0.00114 0.00139 -0.04300 -0.08070 22 7 H 1S -0.00912 0.00114 0.00139 -0.04300 0.08070 23 8 H 1S 0.00000 -0.00830 0.01642 -0.03816 0.00000 24 9 H 1S 0.00000 0.02526 -0.06044 0.04975 0.00000 21 22 23 24 21 6 H 1S 0.86707 22 7 H 1S -0.05560 0.86707 23 8 H 1S -0.00165 -0.00165 0.81074 24 9 H 1S -0.00165 -0.00165 0.02455 0.81074 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.00000 0.87938 3 1PY 0.00000 0.00000 0.69040 4 1PZ 0.00000 0.00000 0.00000 1.10181 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85903 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.24105 7 1PY 0.00000 1.38716 8 1PZ 0.00000 0.00000 1.90605 9 3 C 1S 0.00000 0.00000 0.00000 1.12105 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84551 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97976 12 1PZ 0.00000 1.08168 13 4 C 1S 0.00000 0.00000 1.12106 14 1PX 0.00000 0.00000 0.00000 0.84528 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97997 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08173 17 5 O 1S 0.00000 1.85901 18 1PX 0.00000 0.00000 1.24113 19 1PY 0.00000 0.00000 0.00000 1.38708 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90606 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 6 H 1S 0.86707 22 7 H 1S 0.00000 0.86707 23 8 H 1S 0.00000 0.00000 0.81074 24 9 H 1S 0.00000 0.00000 0.00000 0.81074 Gross orbital populations: 1 1 1 C 1S 1.13016 2 1PX 0.87938 3 1PY 0.69040 4 1PZ 1.10181 5 2 O 1S 1.85903 6 1PX 1.24105 7 1PY 1.38716 8 1PZ 1.90605 9 3 C 1S 1.12105 10 1PX 0.84551 11 1PY 0.97976 12 1PZ 1.08168 13 4 C 1S 1.12106 14 1PX 0.84528 15 1PY 0.97997 16 1PZ 1.08173 17 5 O 1S 1.85901 18 1PX 1.24113 19 1PY 1.38708 20 1PZ 1.90606 21 6 H 1S 0.86707 22 7 H 1S 0.86707 23 8 H 1S 0.81074 24 9 H 1S 0.81074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801748 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.393294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027997 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028045 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393284 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867073 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867073 0.000000 0.000000 8 H 0.000000 0.810744 0.000000 9 H 0.000000 0.000000 0.810741 Mulliken charges: 1 1 C 0.198252 2 O -0.393294 3 C -0.027997 4 C -0.028045 5 O -0.393284 6 H 0.132927 7 H 0.132927 8 H 0.189256 9 H 0.189259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464105 2 O -0.393294 3 C 0.161262 4 C 0.161211 5 O -0.393284 APT charges: 1 1 C 0.360965 2 O -0.592762 3 C 0.081453 4 C 0.081382 5 O -0.592762 6 H 0.094039 7 H 0.094039 8 H 0.236820 9 H 0.236829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549043 2 O -0.592762 3 C 0.318283 4 C 0.318202 5 O -0.592762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3965 Y= -0.0003 Z= 0.0000 Tot= 0.3965 N-N= 1.171049706951D+02 E-N=-1.997919298884D+02 KE=-1.523837532361D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184286 -0.968105 2 O -1.074333 -0.819397 3 O -0.982077 -0.883943 4 O -0.888683 -0.756559 5 O -0.816853 -0.678276 6 O -0.662738 -0.555695 7 O -0.635803 -0.525254 8 O -0.585030 -0.417082 9 O -0.580488 -0.466707 10 O -0.509983 -0.395689 11 O -0.496671 -0.285022 12 O -0.470876 -0.400977 13 O -0.465405 -0.252214 14 O -0.324626 -0.214267 15 V 0.023951 -0.208785 16 V 0.047304 -0.141153 17 V 0.069231 -0.101631 18 V 0.097532 -0.085553 19 V 0.149940 -0.060775 20 V 0.162785 -0.154365 21 V 0.173997 -0.233458 22 V 0.180717 -0.205817 23 V 0.198748 -0.178689 24 V 0.200365 -0.206307 Total kinetic energy from orbitals=-1.523837532361D+01 Exact polarizability: 32.808 -0.007 47.203 0.000 0.000 11.150 Approx polarizability: 25.494 -0.007 38.698 0.000 0.000 6.708 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4274 -6.3777 -5.1311 -0.0005 0.0555 0.0585 Low frequencies --- 215.2024 404.6571 695.3892 Diagonal vibrational polarizability: 4.3732175 5.1824979 21.6051070 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 -- 215.2024 404.6571 695.3892 Red. masses -- 2.8365 2.8995 6.8738 Frc consts -- 0.0774 0.2797 1.9584 IR Inten -- 31.2802 0.0000 0.7693 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 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 0.37 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 0.02 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 -0.02 0.00 5 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 -0.37 0.00 6 1 -0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 0.03 7 1 0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 -0.03 8 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 0.34 0.00 9 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 -0.34 0.00 4 5 6 A A A Frequencies -- 793.3679 797.9471 826.0519 Red. masses -- 1.5053 8.3754 1.1867 Frc consts -- 0.5582 3.1420 0.4771 IR Inten -- 0.0001 5.4066 81.1535 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 8 0.00 0.00 -0.01 0.23 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.15 0.28 -0.33 0.00 0.00 0.00 0.09 4 6 0.00 0.00 -0.15 -0.28 -0.33 0.00 0.00 0.00 0.09 5 8 0.00 0.00 0.01 -0.23 0.17 0.00 0.00 0.00 -0.02 6 1 0.00 -0.01 0.00 0.00 -0.10 0.00 -0.01 0.00 -0.01 7 1 0.00 0.01 0.00 0.00 -0.10 0.00 0.01 0.00 -0.01 8 1 0.00 0.00 0.69 -0.31 -0.30 0.00 0.00 0.00 -0.70 9 1 0.00 0.00 -0.69 0.31 -0.30 0.00 0.00 0.00 -0.70 7 8 9 A A A Frequencies -- 977.4815 987.8821 1023.2626 Red. masses -- 2.3174 1.4896 1.0389 Frc consts -- 1.3046 0.8565 0.6409 IR Inten -- 79.1331 2.8864 0.0000 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 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 6 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 0.71 0.00 7 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 -0.71 0.00 8 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1046.0805 1047.3643 1121.3484 Red. masses -- 2.1309 6.2636 2.4508 Frc consts -- 1.3739 4.0482 1.8156 IR Inten -- 27.2325 57.7620 2.1321 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 0.01 0.27 0.00 -0.12 0.00 0.00 2 8 -0.07 0.07 0.00 0.24 -0.06 0.00 -0.04 -0.15 0.00 3 6 -0.02 -0.02 0.00 -0.34 -0.01 0.00 0.16 -0.01 0.00 4 6 -0.03 0.02 0.00 0.34 0.00 0.00 0.16 0.01 0.00 5 8 -0.06 -0.06 0.00 -0.25 -0.07 0.00 -0.04 0.15 0.00 6 1 0.24 0.01 -0.02 0.01 -0.36 0.00 -0.15 0.00 0.04 7 1 0.24 0.01 0.02 0.01 -0.36 0.00 -0.15 0.00 -0.04 8 1 -0.47 0.43 0.00 0.35 -0.11 0.00 -0.37 0.53 0.00 9 1 -0.45 -0.42 0.00 -0.39 -0.15 0.00 -0.37 -0.53 0.00 13 14 15 A A A Frequencies -- 1181.2662 1197.7595 1284.5301 Red. masses -- 3.2860 1.2764 1.1298 Frc consts -- 2.7016 1.0789 1.0983 IR Inten -- 145.7831 2.6102 3.3484 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 8 0.21 0.00 0.00 0.04 -0.05 0.00 0.03 0.00 0.00 3 6 -0.18 0.00 0.00 0.07 0.05 0.00 -0.03 0.00 0.00 4 6 -0.18 0.00 0.00 -0.07 0.05 0.00 -0.03 0.00 0.00 5 8 0.21 0.00 0.00 -0.04 -0.05 0.00 0.03 0.00 0.00 6 1 0.10 0.00 -0.11 0.00 0.42 0.00 -0.57 0.00 0.41 7 1 0.10 0.00 0.11 0.00 0.42 0.00 -0.57 0.00 -0.41 8 1 -0.51 0.35 0.00 0.40 -0.39 0.00 -0.04 0.02 0.00 9 1 -0.52 -0.35 0.00 -0.40 -0.39 0.00 -0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1307.0562 1698.9221 2659.3773 Red. masses -- 1.6737 7.5840 1.0965 Frc consts -- 1.6846 12.8972 4.5690 IR Inten -- 27.2318 18.5036 39.0304 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 8 -0.06 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 3 6 0.09 0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 4 6 -0.09 0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 5 8 0.06 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 1 0.00 -0.63 0.00 0.02 0.00 0.02 0.40 0.00 0.58 7 1 0.00 -0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.58 8 1 0.19 -0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 9 1 -0.19 -0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.9595 2770.8511 2784.6350 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4559 4.8660 5.0044 IR Inten -- 32.7732 236.6621 131.3331 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.04 0.00 -0.04 0.05 0.00 4 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.04 -0.05 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 7 1 0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 0.02 8 1 0.02 0.02 0.00 -0.49 -0.51 0.00 0.49 0.51 0.00 9 1 0.02 -0.02 0.00 0.49 -0.51 0.00 0.49 -0.50 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.79205 215.66089 410.91612 X -0.00154 1.00000 0.00000 Y 1.00000 0.00154 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41683 0.40162 0.21078 Rotational constants (GHZ): 8.68532 8.36842 4.39199 Zero-point vibrational energy 164590.6 (Joules/Mol) 39.33809 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.63 582.21 1000.51 1141.48 1148.07 (Kelvin) 1188.50 1406.38 1421.34 1472.24 1505.07 1506.92 1613.37 1699.58 1723.31 1848.15 1880.56 2444.37 3826.25 3880.32 3986.63 4006.46 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066966 Thermal correction to Enthalpy= 0.067910 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= -0.020121 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.022 14.831 67.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.870 4.510 Vibration 1 0.645 1.818 1.999 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357762D-16 -16.446406 -37.869248 Total V=0 0.244668D+13 12.388578 28.525754 Vib (Bot) 0.306568D-28 -28.513474 -65.654700 Vib (Bot) 1 0.920983D+00 -0.035749 -0.082314 Vib (Bot) 2 0.438956D+00 -0.357579 -0.823356 Vib (V=0) 0.209657D+01 0.321509 0.740303 Vib (V=0) 1 0.154795D+01 0.189758 0.436935 Vib (V=0) 2 0.116534D+01 0.066454 0.153016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485762D+05 4.686423 10.790888 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017211 -0.000077747 -0.000000002 2 8 0.000018796 -0.000021296 0.000000000 3 6 0.000046914 -0.000002072 0.000000003 4 6 -0.000038633 0.000062769 -0.000000004 5 8 -0.000018578 0.000034058 0.000000004 6 1 -0.000000713 -0.000001038 0.000007591 7 1 -0.000000713 -0.000001039 -0.000007591 8 1 0.000007480 0.000016773 -0.000000001 9 1 0.000002658 -0.000010408 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077747 RMS 0.000024990 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067837 RMS 0.000018936 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 0.02381 0.02708 0.05656 Eigenvalues --- 0.07577 0.07803 0.08288 0.08824 0.09279 Eigenvalues --- 0.18559 0.23975 0.25101 0.25626 0.27014 Eigenvalues --- 0.27875 0.30413 0.33121 0.34815 0.43322 Eigenvalues --- 0.69010 Angle between quadratic step and forces= 45.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006654 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75653 0.00002 0.00000 0.00002 0.00002 2.75655 R2 2.75634 0.00007 0.00000 0.00021 0.00021 2.75655 R3 2.07398 0.00001 0.00000 0.00000 0.00000 2.07398 R4 2.07398 0.00001 0.00000 0.00000 0.00000 2.07398 R5 2.65105 0.00003 0.00000 0.00007 0.00007 2.65111 R6 2.54258 0.00006 0.00000 0.00008 0.00008 2.54266 R7 2.01892 0.00000 0.00000 0.00000 0.00000 2.01892 R8 2.65109 0.00003 0.00000 0.00002 0.00002 2.65111 R9 2.01888 0.00002 0.00000 0.00004 0.00004 2.01892 A1 1.85387 -0.00001 0.00000 -0.00007 -0.00007 1.85380 A2 1.89221 0.00000 0.00000 0.00002 0.00002 1.89223 A3 1.89221 0.00000 0.00000 0.00002 0.00002 1.89223 A4 1.89228 0.00000 0.00000 -0.00005 -0.00005 1.89223 A5 1.89228 0.00000 0.00000 -0.00005 -0.00005 1.89223 A6 2.03307 0.00000 0.00000 0.00012 0.00012 2.03320 A7 1.85492 0.00001 0.00000 0.00004 0.00004 1.85496 A8 1.93050 0.00001 0.00000 0.00003 0.00003 1.93053 A9 1.96739 -0.00001 0.00000 -0.00014 -0.00014 1.96725 A10 2.38530 0.00001 0.00000 0.00011 0.00011 2.38541 A11 1.93058 -0.00002 0.00000 -0.00005 -0.00005 1.93053 A12 2.38550 0.00000 0.00000 -0.00009 -0.00009 2.38541 A13 1.96711 0.00002 0.00000 0.00014 0.00014 1.96725 A14 1.85491 0.00002 0.00000 0.00005 0.00005 1.85496 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03050 0.00000 0.00000 0.00009 0.00009 -2.03041 D3 2.03050 0.00000 0.00000 -0.00009 -0.00009 2.03041 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03045 0.00000 0.00000 -0.00004 -0.00004 2.03041 D6 -2.03045 0.00000 0.00000 0.00004 0.00004 -2.03041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.693379D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4586 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3455 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4029 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0683 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.219 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4155 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.4155 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4197 -DE/DX = 0.0 ! ! A5 A(5,1,7) 108.4197 -DE/DX = 0.0 ! ! A6 A(6,1,7) 116.4865 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.2792 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.6094 -DE/DX = 0.0 ! ! A9 A(2,3,9) 112.7231 -DE/DX = 0.0 ! ! A10 A(4,3,9) 136.6676 -DE/DX = 0.0 ! ! A11 A(3,4,5) 110.6138 -DE/DX = 0.0 ! ! A12 A(3,4,8) 136.6791 -DE/DX = 0.0 ! ! A13 A(5,4,8) 112.707 -DE/DX = 0.0 ! ! A14 A(1,5,4) 106.2786 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -116.3392 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 116.3392 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,5,4) 116.3364 -DE/DX = 0.0 ! ! D6 D(7,1,5,4) -116.3364 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D11 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(8,4,5,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C3H4O2|JJR115|19-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Opt imisation of dioxole PM6 ex 2||0,1|C,-0.3388965503,2.8651506736,0.2742 465503|O,1.1197622983,2.8552864212,0.2742470049|C,1.5221113989,4.19922 45888,0.2742464253|C,0.4514788295,5.01412089,0.2742456438|O,-0.7368132 652,4.2684140657,0.2742455914|H,-0.6887197223,2.4054985821,1.207440988 |H,-0.6887191468,2.405497481,-0.6589475601|H,0.2769335976,6.0681113636 ,0.2742450408|H,2.5845141103,4.3119450739,0.2742467157||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0880314|RMSD=4.267e-010|RMSF=2.499e-005|Zer oPoint=0.0626892|Thermal=0.0669658|Dipole=0.0944654,0.1241596,0.|Dipol eDeriv=0.4351232,0.0795268,0.,0.0795743,0.4790455,-0.0000002,0.,-0.000 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,0.00007099,0.,0.,0.00232102,0.00000007,0.,0.01948024||0.00001721,0.00 007775,0.,-0.00001880,0.00002130,0.,-0.00004691,0.00000207,0.,0.000038 63,-0.00006277,0.,0.00001858,-0.00003406,0.,0.00000071,0.00000104,-0.0 0000759,0.00000071,0.00000104,0.00000759,-0.00000748,-0.00001677,0.,-0 .00000266,0.00001041,0.|||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:10:52 2018.