Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11716. 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 23-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE1\opt_to_butdiene_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.16875 4.26958 2.46602 C 1.62875 4.26949 2.46549 C 0.96372 3.1177 2.46644 H 3.71895 5.22172 2.46596 H 1.07862 5.22177 2.46454 H -0.10628 3.11773 2.46627 C 3.03172 2.9469 2.49122 H 1.49869 2.19104 2.46738 H 3.89832 2.31939 2.50318 H 2.05488 2.51029 2.49954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0997 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.33 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.33 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0998 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0249 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 84.0837 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 155.8701 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0047 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.0113 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 119.984 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(1,7,9) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,7,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 120.0 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -179.9563 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 0.0311 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -1.035 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 178.9524 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,9) 179.9802 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) -0.0198 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,9) -2.3047 calculate D2E/DX2 analytically ! ! D8 D(4,1,7,10) 177.6953 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 179.9881 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -0.0119 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,6) 0.0007 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,8) -179.9993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168746 4.269579 2.466020 2 6 0 1.628746 4.269493 2.465491 3 6 0 0.963715 3.117697 2.466441 4 1 0 3.718946 5.221722 2.465961 5 1 0 1.078624 5.221774 2.464538 6 1 0 -0.106285 3.117726 2.466266 7 6 0 3.031720 2.946897 2.491221 8 1 0 1.498691 2.191037 2.467380 9 1 0 3.898317 2.319388 2.503177 10 1 0 2.054885 2.510293 2.499540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.487768 1.330000 0.000000 4 H 1.099680 2.296884 3.466730 0.000000 5 H 2.296799 1.099761 2.107213 2.640322 0.000000 6 H 3.471684 2.082523 1.070000 4.365683 2.414753 7 C 1.330000 1.928279 2.075194 2.376499 2.998394 8 H 2.666351 2.082523 1.070000 3.756939 3.059712 9 H 2.082523 2.992538 3.041469 2.908110 4.046728 10 H 2.082523 1.810398 1.249275 3.181521 2.882090 6 7 8 9 10 6 H 0.000000 7 C 3.142750 0.000000 8 H 1.853294 1.709407 0.000000 9 H 4.083569 1.070000 2.403323 0.000000 10 H 2.245158 1.070000 0.642114 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110997 0.464515 -0.006943 2 6 0 -0.402181 0.750520 0.002708 3 6 0 -1.269656 -0.257615 -0.004248 4 1 0 1.828546 1.297809 -0.000469 5 1 0 -0.765755 1.788366 0.015565 6 1 0 -2.321003 -0.058813 0.002651 7 6 0 0.730678 -0.809892 0.005033 8 1 0 -0.916203 -1.267474 -0.016745 9 1 0 1.465614 -1.587561 0.004556 10 1 0 -0.310230 -1.057498 0.015145 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9145500 9.1906642 6.0746359 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.099480973041 0.877806608090 -0.013120932177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.760011160391 1.418278182496 0.005118230291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.399302309431 -0.486822426497 -0.008028469694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 3.455451283067 2.452503561902 -0.000886991734 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -1.447067575059 3.379521198099 0.029412700828 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 H6 Shell 6 S 6 bf 15 - 15 -4.386059835864 -0.111140737610 0.005009580066 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 C7 Shell 7 SP 6 bf 16 - 19 1.380780812966 -1.530473802459 0.009510921449 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 H8 Shell 8 S 6 bf 20 - 20 -1.731373017121 -2.395179043520 -0.031643213248 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 21 - 21 2.769608962737 -3.000054588491 0.008608821895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.586249714867 -1.998381760158 0.028620602977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 74.7619417698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.417244918879 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0315 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.41D-02 Max=1.45D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-03 Max=3.01D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.46D-04 Max=4.15D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.37D-04 Max=7.31D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=2.49D-05 Max=1.23D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=3.69D-06 Max=1.39D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=5.66D-07 Max=2.49D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 25 RMS=6.81D-08 Max=2.74D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.22D-09 Max=3.23D-08 NDo= 33 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.20410 -0.90158 -0.84706 -0.65416 -0.64410 Alpha occ. eigenvalues -- -0.57849 -0.50809 -0.44478 -0.41480 -0.35104 Alpha occ. eigenvalues -- -0.34759 Alpha virt. eigenvalues -- 0.01947 0.06345 0.13595 0.15847 0.20213 Alpha virt. eigenvalues -- 0.20719 0.21491 0.22864 0.23409 0.25448 Alpha virt. eigenvalues -- 0.28495 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20410 -0.90158 -0.84706 -0.65416 -0.64410 1 1 C 1S 0.27719 0.57723 0.11439 0.36314 0.06402 2 1PX -0.14344 -0.02950 -0.10637 0.25351 0.23831 3 1PY -0.10595 -0.08472 0.20829 0.30925 -0.22826 4 1PZ 0.00161 0.00265 0.00031 -0.00092 0.00051 5 2 C 1S 0.38541 0.03795 0.56496 -0.23132 -0.08650 6 1PX 0.00534 0.31955 -0.08987 0.12656 -0.27890 7 1PY -0.18202 0.07403 0.12728 -0.04850 0.02941 8 1PZ -0.00057 -0.00014 0.00027 -0.00233 0.00074 9 3 C 1S 0.44785 -0.42041 0.12379 0.23747 0.22773 10 1PX 0.17499 0.06219 0.00498 -0.24914 -0.39446 11 1PY -0.02025 0.03270 0.36710 -0.25296 0.23797 12 1PZ 0.00111 -0.00041 0.00147 -0.00256 0.00190 13 4 H 1S 0.05464 0.23095 0.09578 0.42677 0.03409 14 5 H 1S 0.09587 0.00249 0.34139 -0.16706 0.03808 15 6 H 1S 0.12421 -0.21877 0.09402 0.24261 0.38219 16 7 C 1S 0.40151 0.31018 -0.34900 -0.27624 0.23715 17 1PX -0.13912 0.18759 0.01634 -0.02869 0.40361 18 1PY 0.08837 0.23528 0.16234 0.15268 -0.07317 19 1PZ -0.00045 -0.00172 -0.00036 -0.00124 -0.00144 20 8 H 1S 0.32263 -0.22393 -0.21536 0.18970 -0.15268 21 9 H 1S 0.11153 0.12694 -0.21410 -0.22036 0.32848 22 10 H 1S 0.38151 -0.11753 -0.25188 -0.00101 -0.18000 6 7 8 9 10 O O O O O Eigenvalues -- -0.57849 -0.50809 -0.44478 -0.41480 -0.35104 1 1 C 1S -0.03380 0.02814 -0.00213 -0.03041 -0.00770 2 1PX 0.16508 0.38269 0.00849 -0.38692 -0.13332 3 1PY 0.34318 0.19593 -0.00154 0.39232 -0.00745 4 1PZ 0.00167 -0.00312 0.49106 0.00492 0.07122 5 2 C 1S 0.10874 -0.00304 -0.00369 0.08637 0.14029 6 1PX -0.01228 -0.31439 -0.00442 0.40297 0.15164 7 1PY 0.48658 -0.37640 -0.00512 -0.27283 -0.07690 8 1PZ 0.00638 -0.00486 0.55964 -0.00317 -0.02572 9 3 C 1S -0.12816 0.03408 -0.00307 0.01634 0.20626 10 1PX -0.03028 0.45770 -0.00109 -0.18735 0.23665 11 1PY -0.18825 0.29102 0.00272 0.18784 -0.35524 12 1PZ 0.00103 -0.00057 0.51224 0.00493 -0.06363 13 4 H 1S 0.22967 0.30781 0.00396 -0.00176 -0.12731 14 5 H 1S 0.38685 -0.20298 0.00006 -0.30231 -0.03037 15 6 H 1S -0.06578 -0.27481 0.00182 0.19261 -0.13839 16 7 C 1S 0.08762 -0.03293 0.00291 0.04061 -0.28668 17 1PX 0.00870 0.05415 -0.00795 -0.06343 0.64080 18 1PY -0.46124 -0.20316 0.00860 -0.39369 -0.01621 19 1PZ 0.00508 0.00014 0.42754 0.00971 0.06446 20 8 H 1S 0.15089 -0.08385 -0.00674 -0.17437 0.22811 21 9 H 1S 0.27735 0.12105 -0.00784 0.24236 0.22941 22 10 H 1S 0.15918 0.00463 0.00656 -0.04535 -0.24664 11 12 13 14 15 O V V V V Eigenvalues -- -0.34759 0.01947 0.06345 0.13595 0.15847 1 1 C 1S 0.00244 -0.00283 -0.00411 -0.12619 0.15088 2 1PX -0.01747 0.00037 -0.00042 0.59178 -0.00556 3 1PY -0.00014 0.00099 0.00052 -0.33857 0.04923 4 1PZ -0.50919 0.32499 0.62352 -0.00066 0.00058 5 2 C 1S 0.01688 0.00012 -0.00052 0.31289 -0.05909 6 1PX 0.02032 0.00298 -0.00180 0.56399 0.04290 7 1PY -0.01277 -0.00638 0.00582 -0.05295 0.29026 8 1PZ 0.32718 0.59130 -0.47884 -0.00417 0.00454 9 3 C 1S 0.02279 -0.00091 -0.00095 -0.03671 -0.16337 10 1PX 0.02792 -0.00306 0.00154 0.05468 -0.02783 11 1PY -0.04436 0.00683 -0.00091 0.03196 0.56465 12 1PZ 0.57935 -0.52447 0.35030 -0.00027 0.00237 13 4 H 1S -0.01516 0.00367 0.00335 -0.07023 -0.20416 14 5 H 1S -0.00397 -0.00050 -0.00148 -0.02557 -0.26628 15 6 H 1S -0.01434 0.00064 0.00069 0.16724 -0.00531 16 7 C 1S -0.03595 0.00249 -0.00027 -0.10053 -0.17908 17 1PX 0.07298 -0.00848 -0.00134 -0.04304 0.25107 18 1PY -0.00756 -0.00481 -0.00141 -0.18994 0.01590 19 1PZ -0.53319 -0.51906 -0.50907 0.00100 -0.00056 20 8 H 1S 0.02402 0.00113 0.00066 -0.03811 0.47634 21 9 H 1S 0.02834 0.00005 -0.00029 -0.09869 -0.04671 22 10 H 1S -0.02796 -0.00364 0.00101 0.04784 0.31909 16 17 18 19 20 V V V V V Eigenvalues -- 0.20213 0.20719 0.21491 0.22864 0.23409 1 1 C 1S -0.22748 0.53332 -0.09427 -0.00433 0.18296 2 1PX -0.04501 0.11020 -0.05239 0.27960 -0.20325 3 1PY -0.16047 -0.04712 -0.02891 0.39905 -0.19161 4 1PZ -0.00285 0.00653 -0.00010 0.00011 0.00192 5 2 C 1S 0.48463 0.07706 -0.15225 0.23135 0.08716 6 1PX -0.20510 -0.18948 0.08564 -0.16421 -0.27718 7 1PY -0.06994 -0.18444 -0.57608 -0.13243 -0.03829 8 1PZ -0.00024 -0.00178 -0.00621 -0.00097 0.00117 9 3 C 1S -0.22635 0.02527 -0.30623 -0.32780 -0.38745 10 1PX -0.45808 -0.30100 -0.19162 0.00622 0.29370 11 1PY -0.12724 -0.11155 0.13426 -0.20081 -0.19049 12 1PZ 0.00152 0.00109 0.00144 -0.00324 -0.00359 13 4 H 1S 0.34121 -0.46806 0.12526 -0.38920 0.10085 14 5 H 1S -0.35591 0.06091 0.58421 -0.09188 -0.09587 15 6 H 1S -0.25748 -0.30772 0.02523 0.27556 0.55366 16 7 C 1S 0.02967 -0.12942 -0.11462 -0.00538 -0.06096 17 1PX 0.01963 -0.13916 0.12847 -0.05583 0.11323 18 1PY 0.03181 -0.39319 0.03729 0.40033 -0.34053 19 1PZ 0.00120 0.00149 -0.00013 -0.00404 0.00227 20 8 H 1S 0.21920 0.00028 0.26739 -0.02447 0.00660 21 9 H 1S -0.02468 -0.09704 0.02206 0.32595 -0.26558 22 10 H 1S -0.03240 -0.06330 0.12633 0.10289 0.03077 21 22 V V Eigenvalues -- 0.25448 0.28495 1 1 C 1S 0.14173 0.02540 2 1PX -0.09889 -0.09053 3 1PY -0.34905 -0.12917 4 1PZ 0.00148 0.00119 5 2 C 1S -0.06097 0.01902 6 1PX -0.02705 -0.03754 7 1PY 0.07789 0.00525 8 1PZ 0.00020 0.00077 9 3 C 1S -0.04160 0.07203 10 1PX 0.07990 -0.10915 11 1PY 0.06205 -0.11199 12 1PZ 0.00174 -0.00698 13 4 H 1S 0.14286 0.08578 14 5 H 1S -0.02343 -0.01717 15 6 H 1S 0.07724 -0.09260 16 7 C 1S -0.44488 -0.34601 17 1PX -0.45081 0.19502 18 1PY 0.03966 0.03544 19 1PZ 0.00461 -0.00370 20 8 H 1S 0.13475 -0.51042 21 9 H 1S 0.59484 0.11091 22 10 H 1S -0.15541 0.70349 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12401 2 1PX 0.11256 0.99077 3 1PY 0.05057 0.00071 1.03933 4 1PZ -0.00284 0.00059 -0.00011 1.01109 5 2 C 1S 0.19281 -0.46283 0.18280 0.00252 1.13886 6 1PX 0.36392 -0.66777 0.29519 0.00359 0.02864 7 1PY -0.05412 0.11475 0.00919 -0.00169 0.06550 8 1PZ -0.00292 0.00506 -0.00297 0.21280 0.00137 9 3 C 1S -0.00058 0.01422 0.00596 0.00175 0.33732 10 1PX -0.02581 0.05195 -0.01152 0.00035 0.35436 11 1PY -0.01981 0.02250 0.02410 -0.00230 0.36608 12 1PZ 0.00008 0.00052 0.00155 -0.09592 0.00234 13 4 H 1S 0.63692 0.53027 0.51634 0.00074 -0.02396 14 5 H 1S -0.00106 0.04772 -0.05000 0.00023 0.55502 15 6 H 1S 0.04226 -0.08123 0.02584 -0.00069 -0.01169 16 7 C 1S 0.32455 -0.03623 -0.47877 0.00300 -0.02994 17 1PX 0.17086 0.12304 -0.22962 0.00924 0.04184 18 1PY 0.50314 -0.02962 -0.56801 0.01096 0.03948 19 1PZ -0.00975 0.00196 0.00916 0.97218 -0.00035 20 8 H 1S -0.01839 0.04868 -0.00261 -0.00007 -0.00493 21 9 H 1S 0.01137 -0.01474 0.00398 0.00031 0.06563 22 10 H 1S -0.00970 0.02281 -0.00516 0.00011 -0.01128 6 7 8 9 10 6 1PX 0.97764 7 1PY -0.02515 1.03400 8 1PZ -0.00026 0.00200 0.84198 9 3 C 1S -0.29468 -0.39497 -0.00230 1.12364 10 1PX -0.16743 -0.36115 0.00159 -0.06057 1.10894 11 1PY -0.37861 -0.30484 -0.01239 -0.04085 -0.02427 12 1PZ 0.00180 -0.01124 0.95573 -0.00178 -0.00119 13 4 H 1S -0.01989 0.01196 -0.00100 0.00551 0.01667 14 5 H 1S -0.25716 0.76982 0.00877 -0.02929 -0.02009 15 6 H 1S -0.02009 0.00466 -0.00021 0.55444 -0.79126 16 7 C 1S 0.02590 -0.01546 -0.00343 -0.15405 -0.06218 17 1PX -0.00494 0.01108 0.00672 0.15900 0.05088 18 1PY 0.01808 -0.05362 0.00319 0.04513 0.02482 19 1PZ 0.00117 -0.00128 0.12633 -0.00161 -0.00264 20 8 H 1S 0.01092 0.03668 -0.00125 0.48965 0.19761 21 9 H 1S 0.06500 -0.02500 0.00003 0.02615 0.01672 22 10 H 1S -0.04498 -0.01614 0.00321 0.15070 0.15219 11 12 13 14 15 11 1PY 1.08088 12 1PZ 0.00093 1.20426 13 4 H 1S 0.06737 0.00096 0.82549 14 5 H 1S -0.00587 -0.00042 -0.00132 0.87657 15 6 H 1S 0.14563 0.00588 -0.00072 -0.01231 0.82672 16 7 C 1S 0.17040 0.00036 -0.00538 0.02490 0.04824 17 1PX -0.22087 -0.00454 -0.05026 0.00935 -0.05381 18 1PY -0.06133 -0.00307 -0.05637 0.03707 -0.00689 19 1PZ 0.00524 -0.18790 0.00346 -0.00166 0.00088 20 8 H 1S -0.68982 -0.01070 0.00151 0.08086 0.00819 21 9 H 1S 0.00595 0.00033 0.00585 -0.02078 0.00207 22 10 H 1S -0.18975 0.00511 0.06584 0.05111 -0.01111 16 17 18 19 20 16 7 C 1S 1.21134 17 1PX -0.17938 1.28316 18 1PY -0.10497 -0.00093 1.05518 19 1PZ 0.00437 -0.00476 -0.00025 0.94274 20 8 H 1S -0.02149 -0.00333 -0.01371 -0.00324 0.74554 21 9 H 1S 0.52198 0.57285 -0.60929 -0.00057 0.00842 22 10 H 1S 0.49183 -0.61497 -0.14811 0.00514 0.41100 21 22 21 9 H 1S 0.86930 22 10 H 1S -0.00210 0.68856 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12401 2 1PX 0.00000 0.99077 3 1PY 0.00000 0.00000 1.03933 4 1PZ 0.00000 0.00000 0.00000 1.01109 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13886 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97764 7 1PY 0.00000 1.03400 8 1PZ 0.00000 0.00000 0.84198 9 3 C 1S 0.00000 0.00000 0.00000 1.12364 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10894 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08088 12 1PZ 0.00000 1.20426 13 4 H 1S 0.00000 0.00000 0.82549 14 5 H 1S 0.00000 0.00000 0.00000 0.87657 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.82672 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.21134 17 1PX 0.00000 1.28316 18 1PY 0.00000 0.00000 1.05518 19 1PZ 0.00000 0.00000 0.00000 0.94274 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.74554 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.86930 22 10 H 1S 0.00000 0.68856 Gross orbital populations: 1 1 1 C 1S 1.12401 2 1PX 0.99077 3 1PY 1.03933 4 1PZ 1.01109 5 2 C 1S 1.13886 6 1PX 0.97764 7 1PY 1.03400 8 1PZ 0.84198 9 3 C 1S 1.12364 10 1PX 1.10894 11 1PY 1.08088 12 1PZ 1.20426 13 4 H 1S 0.82549 14 5 H 1S 0.87657 15 6 H 1S 0.82672 16 7 C 1S 1.21134 17 1PX 1.28316 18 1PY 1.05518 19 1PZ 0.94274 20 8 H 1S 0.74554 21 9 H 1S 0.86930 22 10 H 1S 0.68856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.992478 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.517737 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876574 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826722 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.492408 0.000000 0.000000 0.000000 8 H 0.000000 0.745538 0.000000 0.000000 9 H 0.000000 0.000000 0.869304 0.000000 10 H 0.000000 0.000000 0.000000 0.688559 Mulliken charges: 1 1 C -0.165190 2 C 0.007522 3 C -0.517737 4 H 0.174510 5 H 0.123426 6 H 0.173278 7 C -0.492408 8 H 0.254462 9 H 0.130696 10 H 0.311441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009320 2 C 0.130949 3 C -0.089997 7 C -0.050271 APT charges: 1 1 C -0.165190 2 C 0.007522 3 C -0.517737 4 H 0.174510 5 H 0.123426 6 H 0.173278 7 C -0.492408 8 H 0.254462 9 H 0.130696 10 H 0.311441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009320 2 C 0.130949 3 C -0.089997 7 C -0.050271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6054 Y= 0.3001 Z= 0.0161 Tot= 0.6759 N-N= 7.476194176985D+01 E-N=-1.216696177407D+02 KE=-1.322819130610D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.204097 -1.187026 2 O -0.901584 -0.881597 3 O -0.847062 -0.828031 4 O -0.654163 -0.649590 5 O -0.644102 -0.619134 6 O -0.578486 -0.542691 7 O -0.508090 -0.449960 8 O -0.444783 -0.413222 9 O -0.414805 -0.384883 10 O -0.351036 -0.331640 11 O -0.347585 -0.326320 12 V 0.019469 -0.246407 13 V 0.063451 -0.214206 14 V 0.135947 -0.170414 15 V 0.158468 -0.208705 16 V 0.202127 -0.198048 17 V 0.207192 -0.190866 18 V 0.214915 -0.184114 19 V 0.228643 -0.166043 20 V 0.234091 -0.175005 21 V 0.254479 -0.180187 22 V 0.284955 -0.184529 Total kinetic energy from orbitals=-1.322819130610D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 29.257 8.052 33.558 -0.007 -0.053 4.333 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 -0.070712020 0.006506932 0.001341279 2 6 -0.019517240 0.107428486 -0.001954481 3 6 -0.208366265 0.108842496 -0.004274892 4 1 -0.000343044 -0.028541756 -0.000538095 5 1 0.006496051 -0.001457394 -0.000103389 6 1 -0.007780794 -0.006921206 0.000088485 7 6 0.270923331 0.023457148 0.001892880 8 1 -0.335872836 -0.243955426 -0.018615302 9 1 0.004933240 -0.010283702 0.000179961 10 1 0.360239579 0.044924422 0.021983554 ------------------------------------------------------------------- Cartesian Forces: Max 0.360239579 RMS 0.122780022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.232624268 RMS 0.406891643 Search for a saddle point. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -2.45886 -2.29383 -0.31380 -0.20476 -0.13694 Eigenvalues --- 0.02063 0.06221 0.07726 0.09422 0.09831 Eigenvalues --- 0.10920 0.16545 0.19045 0.23917 0.25212 Eigenvalues --- 0.25497 0.26480 0.27936 0.31046 0.34291 Eigenvalues --- 0.61296 0.77649 0.95410 15.25156 Eigenvectors required to have negative eigenvalues: A11 A2 R7 R3 A12 1 -0.48544 -0.46494 0.38926 -0.26146 0.24731 A10 R4 A3 A1 A8 1 0.23813 0.23586 0.23527 0.22996 0.12003 RFO step: Lambda0=1.699250470D-01 Lambda=-2.29549671D+00. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.16642761 RMS(Int)= 0.10080126 Iteration 2 RMS(Cart)= 0.07597922 RMS(Int)= 0.04825362 Iteration 3 RMS(Cart)= 0.06022202 RMS(Int)= 0.01488865 Iteration 4 RMS(Cart)= 0.00520751 RMS(Int)= 0.01372366 Iteration 5 RMS(Cart)= 0.00003692 RMS(Int)= 0.01372362 Iteration 6 RMS(Cart)= 0.00000177 RMS(Int)= 0.01372362 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.01372362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.56505 0.00000 0.06838 0.06838 2.97856 R2 2.07809 -0.02488 0.00000 -0.00958 -0.00958 2.06852 R3 2.51334 -0.12286 0.00000 -0.00217 -0.00217 2.51117 R4 2.51334 0.39901 0.00000 0.07147 0.07147 2.58481 R5 2.07825 -0.00451 0.00000 -0.00324 -0.00324 2.07500 R6 2.02201 0.00778 0.00000 -0.00056 -0.00056 2.02145 R7 2.02201 0.04333 0.00000 0.06406 0.06406 2.08607 R8 2.02201 0.01003 0.00000 -0.00495 -0.00495 2.01706 R9 2.02201 -0.34703 0.00000 -0.02149 -0.02149 2.00052 A1 2.09483 -0.57344 0.00000 -0.00918 -0.01500 2.07983 A2 1.46754 1.17675 0.00000 0.04790 0.04248 1.51002 A3 2.72045 -0.60341 0.00000 -0.03405 -0.03798 2.68246 A4 2.09448 1.23262 0.00000 0.03343 0.03255 2.12703 A5 2.09459 -0.62140 0.00000 -0.02243 -0.02330 2.07129 A6 2.09411 -0.61122 0.00000 -0.01098 -0.01187 2.08224 A7 2.09440 -0.26893 0.00000 0.00986 0.00545 2.09985 A8 2.09440 0.55185 0.00000 -0.02616 -0.03057 2.06383 A9 2.09440 -0.28292 0.00000 0.01630 0.01182 2.10622 A10 2.09440 -0.06438 0.00000 0.09287 0.05355 2.14794 A11 2.09440 0.13976 0.00000 -0.20062 -0.24204 1.85235 A12 2.09440 -0.07538 0.00000 0.10775 0.06023 2.15463 D1 -3.14083 -0.02130 0.00000 -0.21571 -0.21876 2.92359 D2 0.00054 -0.00888 0.00000 -0.13683 -0.14017 -0.13963 D3 -0.01806 -0.03216 0.00000 -0.09861 -0.09528 -0.11334 D4 3.12331 -0.01974 0.00000 -0.01974 -0.01668 3.10663 D5 3.14125 -0.00877 0.00000 -0.16471 -0.17400 2.96724 D6 -0.00035 -0.02875 0.00000 -0.69642 -0.68337 -0.68371 D7 -0.04023 0.00874 0.00000 0.08626 0.07321 0.03298 D8 3.10137 -0.01124 0.00000 -0.44545 -0.43616 2.66521 D9 3.14138 0.00614 0.00000 0.02471 0.02448 -3.11732 D10 -0.00021 -0.01024 0.00000 -0.14927 -0.14881 -0.14902 D11 0.00001 -0.00628 0.00000 -0.05414 -0.05460 -0.05458 D12 -3.14158 -0.02266 0.00000 -0.22812 -0.22789 2.91372 Item Value Threshold Converged? Maximum Force 1.232624 0.000450 NO RMS Force 0.406892 0.000300 NO Maximum Displacement 1.240436 0.001800 NO RMS Displacement 0.276909 0.001200 NO Predicted change in Energy=-8.073167D-01 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 5 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5762 -DE/DX = 0.5651 ! ! R2 R(1,4) 1.0946 -DE/DX = -0.0249 ! ! R3 R(1,7) 1.3289 -DE/DX = -0.1229 ! ! R4 R(2,3) 1.3678 -DE/DX = 0.399 ! ! R5 R(2,5) 1.098 -DE/DX = -0.0045 ! ! R6 R(3,6) 1.0697 -DE/DX = 0.0078 ! ! R7 R(3,8) 1.1039 -DE/DX = 0.0433 ! ! R8 R(7,9) 1.0674 -DE/DX = 0.01 ! ! R9 R(7,10) 1.0586 -DE/DX = -0.347 ! ! A1 A(2,1,4) 119.1652 -DE/DX = -0.5734 ! ! A2 A(2,1,7) 86.5175 -DE/DX = 1.1768 ! ! A3 A(4,1,7) 153.6937 -DE/DX = -0.6034 ! ! A4 A(1,2,3) 121.8696 -DE/DX = 1.2326 ! ! A5 A(1,2,5) 118.6761 -DE/DX = -0.6214 ! ! A6 A(3,2,5) 119.3038 -DE/DX = -0.6112 ! ! A7 A(2,3,6) 120.3123 -DE/DX = -0.2689 ! ! A8 A(2,3,8) 118.2486 -DE/DX = 0.5519 ! ! A9 A(6,3,8) 120.6773 -DE/DX = -0.2829 ! ! A10 A(1,7,9) 123.068 -DE/DX = -0.0644 ! ! A11 A(1,7,10) 106.132 -DE/DX = 0.1398 ! ! A12 A(9,7,10) 123.4512 -DE/DX = -0.0754 ! ! D1 D(4,1,2,3) 167.5095 -DE/DX = -0.0213 ! ! D2 D(4,1,2,5) -8.0 -DE/DX = -0.0089 ! ! D3 D(7,1,2,3) -6.4938 -DE/DX = -0.0322 ! ! D4 D(7,1,2,5) 177.9967 -DE/DX = -0.0197 ! ! D5 D(2,1,7,9) 170.0105 -DE/DX = -0.0088 ! ! D6 D(2,1,7,10) -39.1738 -DE/DX = -0.0288 ! ! D7 D(4,1,7,9) 1.8897 -DE/DX = 0.0087 ! ! D8 D(4,1,7,10) 152.7054 -DE/DX = -0.0112 ! ! D9 D(1,2,3,6) -178.6095 -DE/DX = 0.0061 ! ! D10 D(1,2,3,8) -8.5383 -DE/DX = -0.0102 ! ! D11 D(5,2,3,6) -3.1274 -DE/DX = -0.0063 ! ! D12 D(5,2,3,8) 166.9438 -DE/DX = -0.0227 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168746 4.269579 2.466020 2 6 0 1.628746 4.269493 2.465491 3 6 0 0.963715 3.117697 2.466441 4 1 0 3.718946 5.221722 2.465961 5 1 0 1.078624 5.221774 2.464538 6 1 0 -0.106285 3.117726 2.466266 7 6 0 3.031720 2.946897 2.491221 8 1 0 1.498691 2.191037 2.467380 9 1 0 3.898317 2.319388 2.503177 10 1 0 2.054885 2.510293 2.499540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.487768 1.330000 0.000000 4 H 1.099680 2.296884 3.466730 0.000000 5 H 2.296799 1.099761 2.107213 2.640322 0.000000 6 H 3.471684 2.082523 1.070000 4.365683 2.414753 7 C 1.330000 1.928279 2.075194 2.376499 2.998394 8 H 2.666351 2.082523 1.070000 3.756939 3.059712 9 H 2.082523 2.992538 3.041469 2.908110 4.046728 10 H 2.082523 1.810398 1.249275 3.181521 2.882090 6 7 8 9 10 6 H 0.000000 7 C 3.142750 0.000000 8 H 1.853294 1.709407 0.000000 9 H 4.083569 1.070000 2.403323 0.000000 10 H 2.245158 1.070000 0.642114 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110997 0.464515 -0.006943 2 6 0 -0.402181 0.750520 0.002708 3 6 0 -1.269656 -0.257615 -0.004248 4 1 0 1.828546 1.297809 -0.000469 5 1 0 -0.765755 1.788366 0.015565 6 1 0 -2.321003 -0.058813 0.002651 7 6 0 0.730678 -0.809892 0.005033 8 1 0 -0.916203 -1.267474 -0.016745 9 1 0 1.465614 -1.587561 0.004556 10 1 0 -0.310230 -1.057498 0.015145 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9145500 9.1906642 6.0746359 THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Jan 23 19:39:05 2018. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1