Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6224. 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-Oct-2017 ****************************************** %chk=H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.48164 0.12603 -0.19508 H -2.21677 0.52741 0.47078 C -0.71752 -0.98225 0.19449 H -0.90882 -1.45826 1.13349 C -1.28625 0.7104 -1.45375 H -1.66475 1.6903 -1.65731 H -0.75675 0.17485 -2.21382 C 0.29631 -1.46922 -0.64154 H 0.49226 -0.99739 -1.58168 H 0.87642 -2.31577 -0.33868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.4014 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.2269 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.8865 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.2269 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.2269 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.8865 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 120.2269 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 3.45 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -176.55 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -176.55 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 3.45 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 16.297 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -163.703 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -163.703 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 16.297 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) 0.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481641 0.126027 -0.195079 2 1 0 -2.216774 0.527412 0.470782 3 6 0 -0.717517 -0.982246 0.194493 4 1 0 -0.908825 -1.458258 1.133489 5 6 0 -1.286252 0.710404 -1.453748 6 1 0 -1.664753 1.690303 -1.657306 7 1 0 -0.756750 0.174852 -2.213822 8 6 0 0.296305 -1.469217 -0.641536 9 1 0 0.492260 -0.997387 -1.581684 10 1 0 0.876418 -2.315766 -0.338675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.145501 2.468359 1.070000 0.000000 5 C 1.401400 2.145501 2.430067 3.396961 0.000000 6 H 2.149092 2.487127 3.386581 4.274740 1.070000 7 H 2.145501 3.076209 2.672152 3.727555 1.070000 8 C 2.430067 3.396961 1.401400 2.145501 2.813348 9 H 2.661019 3.725117 2.149092 3.089920 2.469013 10 H 3.397561 4.278635 2.145501 2.467727 3.883070 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 3.854881 2.506785 0.000000 9 H 3.447043 1.825862 1.070000 0.000000 10 H 4.923914 3.519459 1.070000 1.852234 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 -0.699028 0.647396 0.001088 2 1 0 -1.229287 1.576509 -0.020695 3 6 0 0.702302 0.643288 0.014485 4 1 0 1.237782 1.568601 0.058742 5 6 0 -1.408251 -0.561198 0.016122 6 1 0 -2.443694 -0.581527 -0.252847 7 1 0 -0.912614 -1.466764 0.297535 8 6 0 1.404712 -0.568559 -0.029883 9 1 0 0.874745 -1.497036 -0.074220 10 1 0 2.474655 -0.565344 -0.019385 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1207451 6.6230264 4.8669083 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.320970816880 1.223400624412 0.002055325038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.323014960815 2.979169760268 -0.039108208957 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 C3 Shell 3 SP 6 bf 6 - 9 1.327158983669 1.215638964732 0.027373015783 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 10 - 10 2.339068339113 2.964226110117 0.111006648391 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 C5 Shell 5 SP 6 bf 11 - 14 -2.661208231286 -1.060510316187 0.030465278167 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 H6 Shell 6 S 6 bf 15 - 15 -4.617912386765 -1.098927669742 -0.477811357610 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 16 - 16 -1.724590379438 -2.771783186932 0.562258795833 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 C8 Shell 8 SP 6 bf 17 - 20 2.654520058931 -1.074421215627 -0.056469965271 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 H9 Shell 9 S 6 bf 21 - 21 1.653028840049 -2.828988841663 -0.140255225766 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 4.676420581251 -1.068344516030 -0.036632574193 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 71.2330803928 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=887893. 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) = 0.652591025054E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0050 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=2.45D-02 Max=1.14D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.84D-03 Max=2.25D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.57D-04 Max=2.67D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.73D-05 Max=1.85D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=8.13D-06 Max=5.15D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.50D-06 Max=6.94D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.61D-07 Max=7.06D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 11 RMS=2.37D-08 Max=8.73D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=3.11D-09 Max=1.32D-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 -- -1.04335 -0.91309 -0.82131 -0.67344 -0.62835 Alpha occ. eigenvalues -- -0.54991 -0.51050 -0.46542 -0.45767 -0.42876 Alpha occ. eigenvalues -- -0.33226 Alpha virt. eigenvalues -- -0.00516 0.06724 0.17539 0.18159 0.20468 Alpha virt. eigenvalues -- 0.21339 0.22203 0.22528 0.23512 0.23608 Alpha virt. eigenvalues -- 0.24740 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04335 -0.91309 -0.82131 -0.67344 -0.62835 1 1 C 1S 0.51108 0.31712 -0.29095 -0.31160 0.00688 2 1PX 0.09628 -0.22403 -0.19851 0.18755 -0.32952 3 1PY -0.09386 -0.09997 -0.24945 -0.14723 0.25892 4 1PZ 0.00256 -0.00012 0.00012 0.01270 -0.02785 5 2 H 1S 0.17922 0.15980 -0.20029 -0.28954 0.25784 6 3 C 1S 0.51109 -0.31734 -0.29044 0.31205 0.00094 7 1PX -0.09675 -0.22430 0.19749 0.19110 0.32861 8 1PY -0.09323 0.10072 -0.25026 0.14877 0.25709 9 1PZ -0.00317 0.00377 -0.00494 0.01451 -0.00057 10 4 H 1S 0.17929 -0.16038 -0.19977 0.29209 0.25361 11 5 C 1S 0.35425 0.47347 0.37802 0.25422 0.08072 12 1PX 0.10961 -0.00649 -0.05306 -0.10903 -0.36041 13 1PY 0.10141 0.10286 -0.14076 -0.29927 0.12075 14 1PZ 0.00185 -0.00610 0.00524 0.01220 -0.07459 15 6 H 1S 0.11769 0.22710 0.20985 0.19838 0.27490 16 7 H 1S 0.16368 0.16420 0.25277 0.23503 -0.15388 17 8 C 1S 0.35439 -0.47342 0.37827 -0.25376 0.08068 18 1PX -0.10901 -0.00874 0.05247 -0.10241 0.37275 19 1PY 0.10176 -0.10424 -0.14103 0.30130 0.12199 20 1PZ 0.00433 -0.00294 -0.00195 0.01669 0.00174 21 9 H 1S 0.16441 -0.16157 0.25399 -0.23678 -0.15524 22 10 H 1S 0.11771 -0.22865 0.20964 -0.19411 0.28006 6 7 8 9 10 O O O O O Eigenvalues -- -0.54991 -0.51050 -0.46542 -0.45767 -0.42876 1 1 C 1S 0.02738 0.06353 0.02389 0.05807 -0.00669 2 1PX -0.20994 -0.02308 0.43045 0.13235 0.08045 3 1PY -0.36917 -0.24456 -0.21198 0.32763 -0.04228 4 1PZ -0.02479 0.11059 -0.15153 0.05307 0.53139 5 2 H 1S -0.14044 -0.11634 -0.30512 0.21494 -0.08619 6 3 C 1S 0.02852 -0.06451 0.03596 -0.03642 0.02820 7 1PX 0.20818 0.02911 -0.42027 -0.14688 -0.10248 8 1PY -0.37402 0.23773 0.04536 -0.38901 -0.02114 9 1PZ -0.02170 0.07987 -0.11728 0.02043 0.56581 10 4 H 1S -0.14297 0.13024 -0.12152 -0.36042 -0.02286 11 5 C 1S -0.00813 0.05703 0.01953 -0.02225 -0.00707 12 1PX 0.06177 0.49474 -0.25442 -0.04403 -0.23069 13 1PY 0.45076 0.00301 0.10575 -0.37420 0.13798 14 1PZ -0.06660 0.18193 -0.22960 0.10054 0.30524 15 6 H 1S -0.04817 -0.35331 0.24617 0.01231 0.11963 16 7 H 1S -0.29078 0.19536 -0.21680 0.20748 -0.12057 17 8 C 1S -0.00817 -0.05837 -0.00833 0.02687 0.01328 18 1PX -0.06707 0.48414 0.33868 0.18056 -0.00277 19 1PY 0.45349 0.02605 -0.08751 0.40401 -0.06936 20 1PZ 0.01221 0.04808 -0.07992 0.04665 0.41187 21 9 H 1S -0.28543 -0.18729 -0.10048 -0.31560 0.02064 22 10 H 1S -0.05812 0.32406 0.26290 0.15528 0.00975 11 12 13 14 15 O V V V V Eigenvalues -- -0.33226 -0.00516 0.06724 0.17539 0.18159 1 1 C 1S 0.00638 -0.00434 -0.00219 0.16684 -0.12533 2 1PX -0.01408 0.01098 0.00357 0.59498 0.09016 3 1PY 0.01264 -0.01264 -0.01627 0.10724 0.42390 4 1PZ -0.41542 -0.41911 -0.57313 -0.00593 -0.00899 5 2 H 1S 0.04125 -0.02939 -0.01043 0.08228 -0.26004 6 3 C 1S -0.01802 0.01493 0.01204 -0.16512 -0.11884 7 1PX 0.03217 -0.01953 -0.02049 0.59357 -0.10291 8 1PY -0.01212 0.01665 -0.02703 -0.10132 0.42489 9 1PZ 0.39127 -0.40331 0.58451 0.00515 0.02427 10 4 H 1S 0.00989 -0.00110 0.00331 -0.09397 -0.25850 11 5 C 1S -0.00427 0.00148 -0.00310 0.06258 0.16321 12 1PX 0.15981 -0.13262 -0.09799 0.18350 0.14223 13 1PY -0.10421 0.09167 0.05396 0.14394 0.39503 14 1PZ -0.55475 0.55558 0.37944 0.05399 -0.03425 15 6 H 1S -0.02528 -0.01899 -0.02623 0.19077 0.00338 16 7 H 1S 0.02769 0.01809 0.02581 -0.04959 0.15222 17 8 C 1S -0.00817 0.00149 -0.00210 -0.06107 0.16426 18 1PX 0.00140 -0.00572 0.00559 0.19683 -0.14172 19 1PY -0.01104 -0.03325 0.00941 -0.12680 0.39901 20 1PZ 0.56995 0.56846 -0.41254 -0.00687 0.01003 21 9 H 1S -0.00458 -0.00098 -0.00199 0.06042 0.14968 22 10 H 1S 0.00091 0.00137 0.00195 -0.19703 0.00828 16 17 18 19 20 V V V V V Eigenvalues -- 0.20468 0.21339 0.22203 0.22528 0.23512 1 1 C 1S 0.45122 0.25959 0.23877 -0.08744 -0.03895 2 1PX 0.04520 -0.18741 -0.02716 0.03976 -0.26111 3 1PY -0.26693 -0.01983 0.33207 -0.13371 0.07285 4 1PZ -0.00377 0.01584 0.00640 0.00085 -0.02161 5 2 H 1S -0.12150 -0.26549 -0.45042 0.17298 -0.13795 6 3 C 1S -0.44701 0.27324 -0.23819 -0.07391 0.13085 7 1PX 0.04934 0.17445 -0.02637 -0.03407 -0.18127 8 1PY 0.26974 -0.01404 -0.34008 -0.10830 -0.01896 9 1PZ 0.01020 -0.00373 -0.01405 -0.00680 0.00144 10 4 H 1S 0.11396 -0.27622 0.45549 0.14073 0.00609 11 5 C 1S -0.22149 -0.21402 -0.08573 -0.37422 -0.25367 12 1PX -0.12539 -0.33261 -0.07752 0.14788 0.40639 13 1PY -0.35849 0.03670 0.18028 0.17770 -0.05661 14 1PZ 0.04094 -0.10060 -0.06189 0.02078 0.10251 15 6 H 1S 0.07506 -0.17478 -0.01633 0.40736 0.53859 16 7 H 1S -0.09712 0.34917 0.29256 0.28801 -0.04035 17 8 C 1S 0.22073 -0.21283 0.05559 -0.37874 0.21182 18 1PX -0.11717 0.34780 -0.08890 -0.15114 0.31540 19 1PY 0.36299 0.04652 -0.17301 0.18637 -0.02378 20 1PZ 0.01512 0.00538 -0.01063 0.00541 0.00109 21 9 H 1S 0.09935 0.35306 -0.26476 0.30544 -0.03452 22 10 H 1S -0.07670 -0.17687 0.04042 0.40940 -0.41725 21 22 V V Eigenvalues -- 0.23608 0.24740 1 1 C 1S 0.25639 0.03424 2 1PX -0.16621 -0.07574 3 1PY 0.13504 0.25491 4 1PZ -0.01605 -0.01448 5 2 H 1S -0.33287 -0.21674 6 3 C 1S 0.22425 -0.04242 7 1PX 0.25361 -0.08532 8 1PY 0.14064 -0.26009 9 1PZ 0.01191 -0.00652 10 4 H 1S -0.35427 0.22834 11 5 C 1S -0.04752 0.30431 12 1PX 0.17112 0.13995 13 1PY -0.21855 -0.19464 14 1PZ 0.07084 0.06804 15 6 H 1S 0.19438 -0.07107 16 7 H 1S -0.19544 -0.45719 17 8 C 1S -0.15274 -0.30384 18 1PX -0.31749 0.15828 19 1PY -0.22663 0.20994 20 1PZ -0.01294 0.01138 21 9 H 1S -0.18021 0.46675 22 10 H 1S 0.38584 0.06176 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10475 2 1PX -0.02932 0.99343 3 1PY 0.05849 -0.03675 1.04013 4 1PZ -0.00661 0.00972 -0.01089 0.98903 5 2 H 1S 0.57468 -0.39257 0.69224 -0.05025 0.85954 6 3 C 1S 0.28595 0.48971 -0.01045 0.02499 -0.01904 7 1PX -0.49090 -0.64828 0.00185 -0.04159 0.02172 8 1PY -0.00813 0.00173 0.09877 -0.00741 0.00293 9 1PZ -0.00388 -0.00464 -0.00015 0.33308 -0.00404 10 4 H 1S -0.01927 -0.02184 0.00278 -0.00385 -0.01150 11 5 C 1S 0.29028 -0.24117 -0.42708 0.00453 -0.01033 12 1PX 0.25589 -0.07938 -0.33237 -0.18130 -0.00742 13 1PY 0.42245 -0.33479 -0.45734 0.12591 -0.02392 14 1PZ -0.00464 -0.03201 0.03961 0.91358 0.01241 15 6 H 1S -0.01389 0.00252 0.01307 -0.01058 -0.01431 16 7 H 1S 0.00037 0.00834 0.01935 0.00961 0.07522 17 8 C 1S -0.00430 -0.00973 0.01030 0.00485 0.04230 18 1PX 0.01649 0.02271 0.00693 -0.00108 -0.03364 19 1PY 0.00555 -0.01595 0.00640 -0.01049 0.05277 20 1PZ 0.00346 -0.00555 0.00823 0.00374 0.02286 21 9 H 1S -0.01801 -0.02140 0.00035 -0.00101 0.00808 22 10 H 1S 0.04660 0.06292 -0.00489 0.00115 -0.01240 6 7 8 9 10 6 3 C 1S 1.10473 7 1PX 0.03027 0.99420 8 1PY 0.05832 0.03765 1.04015 9 1PZ 0.00262 -0.00046 0.00213 0.98904 10 4 H 1S 0.57477 0.39805 0.69054 0.03048 0.86019 11 5 C 1S -0.00421 0.00981 0.00993 -0.00250 0.04229 12 1PX -0.01591 0.02108 -0.00687 -0.00474 0.03458 13 1PY 0.00531 0.01753 0.00697 0.00811 0.05358 14 1PZ -0.00370 0.00816 -0.00110 0.00154 -0.00535 15 6 H 1S 0.04589 -0.06258 -0.00450 0.00835 -0.01209 16 7 H 1S -0.01763 0.02127 0.00058 -0.00692 0.00750 17 8 C 1S 0.29032 0.23830 -0.42846 -0.01430 -0.01051 18 1PX -0.25486 -0.08521 0.32417 0.00285 0.00497 19 1PY 0.42363 0.32541 -0.46292 -0.05705 -0.02573 20 1PZ 0.00588 0.02085 -0.05561 0.94035 0.00119 21 9 H 1S -0.00003 -0.00864 0.01954 0.00145 0.07595 22 10 H 1S -0.01396 -0.00139 0.01346 0.00021 -0.01478 11 12 13 14 15 11 5 C 1S 1.13594 12 1PX -0.03287 1.10132 13 1PY -0.05710 -0.04512 1.05824 14 1PZ 0.00248 0.01265 -0.01057 1.01411 15 6 H 1S 0.57041 -0.78599 -0.00525 -0.16792 0.85448 16 7 H 1S 0.56800 0.38050 -0.68317 0.17671 -0.01406 17 8 C 1S -0.03538 -0.02476 0.01515 -0.00093 0.01301 18 1PX 0.02379 0.00855 -0.00947 0.00478 -0.00849 19 1PY 0.01494 0.00422 -0.04070 0.02973 -0.00724 20 1PZ -0.00303 0.07408 -0.05440 -0.31879 0.00283 21 9 H 1S 0.00321 0.02207 -0.00402 -0.00714 0.00039 22 10 H 1S 0.01302 0.00879 -0.00692 0.00000 0.00097 16 17 18 19 20 16 7 H 1S 0.84927 17 8 C 1S 0.00071 1.13643 18 1PX -0.01790 0.03138 1.10068 19 1PY 0.00002 -0.05804 0.04543 1.05785 20 1PZ 0.00471 -0.00416 0.00371 0.00806 1.01164 21 9 H 1S 0.06583 0.56863 -0.39881 -0.69390 -0.03364 22 10 H 1S 0.00055 0.56957 0.80455 0.00612 0.00731 21 22 21 9 H 1S 0.84901 22 10 H 1S -0.01461 0.85583 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10475 2 1PX 0.00000 0.99343 3 1PY 0.00000 0.00000 1.04013 4 1PZ 0.00000 0.00000 0.00000 0.98903 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85954 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 3 C 1S 1.10473 7 1PX 0.00000 0.99420 8 1PY 0.00000 0.00000 1.04015 9 1PZ 0.00000 0.00000 0.00000 0.98904 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86019 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 5 C 1S 1.13594 12 1PX 0.00000 1.10132 13 1PY 0.00000 0.00000 1.05824 14 1PZ 0.00000 0.00000 0.00000 1.01411 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85448 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 H 1S 0.84927 17 8 C 1S 0.00000 1.13643 18 1PX 0.00000 0.00000 1.10068 19 1PY 0.00000 0.00000 0.00000 1.05785 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01164 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 0.84901 22 10 H 1S 0.00000 0.85583 Gross orbital populations: 1 1 1 C 1S 1.10475 2 1PX 0.99343 3 1PY 1.04013 4 1PZ 0.98903 5 2 H 1S 0.85954 6 3 C 1S 1.10473 7 1PX 0.99420 8 1PY 1.04015 9 1PZ 0.98904 10 4 H 1S 0.86019 11 5 C 1S 1.13594 12 1PX 1.10132 13 1PY 1.05824 14 1PZ 1.01411 15 6 H 1S 0.85448 16 7 H 1S 0.84927 17 8 C 1S 1.13643 18 1PX 1.10068 19 1PY 1.05785 20 1PZ 1.01164 21 9 H 1S 0.84901 22 10 H 1S 0.85583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127340 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128118 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860185 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.309616 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854481 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.849273 0.000000 0.000000 0.000000 8 C 0.000000 4.306601 0.000000 0.000000 9 H 0.000000 0.000000 0.849013 0.000000 10 H 0.000000 0.000000 0.000000 0.855835 Mulliken charges: 1 1 C -0.127340 2 H 0.140461 3 C -0.128118 4 H 0.139815 5 C -0.309616 6 H 0.145519 7 H 0.150727 8 C -0.306601 9 H 0.150987 10 H 0.144165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013121 3 C 0.011696 5 C -0.013370 8 C -0.011448 APT charges: 1 1 C -0.127340 2 H 0.140461 3 C -0.128118 4 H 0.139815 5 C -0.309616 6 H 0.145519 7 H 0.150727 8 C -0.306601 9 H 0.150987 10 H 0.144165 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013121 3 C 0.011696 5 C -0.013370 8 C -0.011448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0042 Y= 0.0452 Z= 0.0291 Tot= 0.0539 N-N= 7.123308039282D+01 E-N=-1.155760152085D+02 KE=-1.311150241787D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.043353 -1.023738 2 O -0.913092 -0.896685 3 O -0.821311 -0.808747 4 O -0.673439 -0.667207 5 O -0.628347 -0.592063 6 O -0.549906 -0.489257 7 O -0.510503 -0.483564 8 O -0.465424 -0.436835 9 O -0.457665 -0.435155 10 O -0.428762 -0.398975 11 O -0.332262 -0.323526 12 V -0.005158 -0.256873 13 V 0.067235 -0.208952 14 V 0.175385 -0.136455 15 V 0.181594 -0.154959 16 V 0.204684 -0.166172 17 V 0.213386 -0.206433 18 V 0.222034 -0.205760 19 V 0.225284 -0.221018 20 V 0.235116 -0.182490 21 V 0.236076 -0.185761 22 V 0.247396 -0.190904 Total kinetic energy from orbitals=-1.311150241787D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.746 0.148 35.250 0.255 -0.079 4.753 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 -0.008562647 0.056349343 -0.072511467 2 1 -0.002857574 0.006890177 0.008334787 3 6 0.066255285 -0.055245453 -0.035950659 4 1 -0.001587834 -0.003909448 0.008706583 5 6 -0.017606579 -0.020369839 0.061282416 6 1 -0.003988683 -0.000996125 -0.006208215 7 1 0.005326009 0.005649411 -0.004778448 8 6 -0.046086084 0.015685545 0.048279695 9 1 0.005522332 -0.002921623 -0.003747974 10 1 0.003585775 -0.001131989 -0.003406718 ------------------------------------------------------------------- Cartesian Forces: Max 0.072511467 RMS 0.029921121 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056539359 RMS 0.018469594 Search for a local minimum. Step number 1 out of a maximum of 43 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 --- -0.00309 0.01690 0.01706 0.02857 0.03035 Eigenvalues --- 0.04941 0.05077 0.08325 0.08388 0.10531 Eigenvalues --- 0.10978 0.11446 0.11948 0.15454 0.25390 Eigenvalues --- 0.27177 0.27189 0.27910 0.27926 0.29139 Eigenvalues --- 0.35494 0.47695 0.56799 0.72831 RFO step: Lambda=-3.03670265D-02 EMin=-3.09065356D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.17481675 RMS(Int)= 0.04839187 Iteration 2 RMS(Cart)= 0.07741544 RMS(Int)= 0.00263108 Iteration 3 RMS(Cart)= 0.00383286 RMS(Int)= 0.00023565 Iteration 4 RMS(Cart)= 0.00000601 RMS(Int)= 0.00023563 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00973 0.00000 0.03728 0.03728 2.05929 R2 2.64826 0.05654 0.00000 0.10069 0.10069 2.74895 R3 2.64826 -0.05400 0.00000 -0.12604 -0.12604 2.52222 R4 2.02201 0.00966 0.00000 0.03727 0.03727 2.05927 R5 2.64826 -0.05533 0.00000 -0.12605 -0.12605 2.52221 R6 2.02201 0.00168 0.00000 0.01567 0.01567 2.03768 R7 2.02201 0.00320 0.00000 0.02059 0.02059 2.04260 R8 2.02201 0.00302 0.00000 0.02048 0.02048 2.04248 R9 2.02201 0.00188 0.00000 0.01525 0.01525 2.03726 A1 2.09241 -0.01166 0.00000 -0.06928 -0.06942 2.02299 A2 2.09241 -0.01129 0.00000 0.00688 0.00671 2.09912 A3 2.09836 0.02295 0.00000 0.06240 0.06224 2.16060 A4 2.09241 -0.01169 0.00000 -0.07363 -0.07374 2.01868 A5 2.09836 0.02299 0.00000 0.06532 0.06520 2.16356 A6 2.09241 -0.01130 0.00000 0.00832 0.00820 2.10061 A7 2.09836 0.00136 0.00000 0.03858 0.03856 2.13691 A8 2.09241 0.00608 0.00000 0.04503 0.04501 2.13742 A9 2.09241 -0.00744 0.00000 -0.08360 -0.08362 2.00879 A10 2.09836 0.00576 0.00000 0.03540 0.03540 2.13375 A11 2.09241 0.00188 0.00000 0.04491 0.04491 2.13732 A12 2.09241 -0.00764 0.00000 -0.08031 -0.08032 2.01210 D1 0.06021 -0.00020 0.00000 -0.30276 -0.30343 -0.24322 D2 -3.08138 0.00062 0.00000 -0.33128 -0.33131 2.87050 D3 -3.08138 0.00029 0.00000 -0.33656 -0.33653 2.86528 D4 0.06021 0.00111 0.00000 -0.36508 -0.36441 -0.30420 D5 0.28444 -0.00483 0.00000 -0.14576 -0.14609 0.13834 D6 -2.85716 -0.00441 0.00000 -0.15779 -0.15812 -3.01528 D7 -2.85716 -0.00532 0.00000 -0.11195 -0.11162 -2.96877 D8 0.28444 -0.00490 0.00000 -0.12398 -0.12365 0.16079 D9 0.00000 -0.00024 0.00000 -0.01774 -0.01743 -0.01743 D10 3.14159 -0.00055 0.00000 -0.01204 -0.01174 3.12986 D11 3.14159 0.00058 0.00000 -0.04625 -0.04656 3.09503 D12 0.00000 0.00027 0.00000 -0.04056 -0.04086 -0.04086 Item Value Threshold Converged? Maximum Force 0.056539 0.000450 NO RMS Force 0.018470 0.000300 NO Maximum Displacement 0.684509 0.001800 NO RMS Displacement 0.242274 0.001200 NO Predicted change in Energy=-1.836240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493314 0.117008 -0.286807 2 1 0 -2.330584 0.359001 0.367355 3 6 0 -0.625313 -0.959893 0.163705 4 1 0 -0.746763 -1.259946 1.204239 5 6 0 -1.289715 0.815877 -1.405537 6 1 0 -1.850401 1.706228 -1.641380 7 1 0 -0.543480 0.537078 -2.136116 8 6 0 0.252372 -1.588118 -0.621414 9 1 0 0.367832 -1.344298 -1.668041 10 1 0 0.891836 -2.376814 -0.259091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089729 0.000000 3 C 1.454683 2.165387 0.000000 4 H 2.162536 2.414508 1.089721 0.000000 5 C 1.334701 2.106013 2.461160 3.378574 0.000000 6 H 2.118489 2.465890 3.444905 4.256025 1.078294 7 H 2.120987 3.081042 2.745323 3.798498 1.080898 8 C 2.463095 3.382395 1.334695 2.106888 2.961768 9 H 2.739907 3.784906 2.118820 3.082114 2.735457 10 H 3.450921 4.273301 2.118529 2.464494 4.033209 6 7 8 9 10 6 H 0.000000 7 H 1.822009 0.000000 8 C 4.039146 2.728399 0.000000 9 H 3.771867 2.142233 1.080836 0.000000 10 H 5.108994 3.751549 1.078069 1.823681 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 -0.725561 0.581565 0.069923 2 1 0 -1.190191 1.553012 0.237007 3 6 0 0.723523 0.583569 -0.057574 4 1 0 1.182435 1.560012 -0.210708 5 6 0 -1.479207 -0.514191 -0.043049 6 1 0 -2.555168 -0.472703 -0.100522 7 1 0 -1.055312 -1.507166 -0.094553 8 6 0 1.481569 -0.511181 0.033533 9 1 0 1.062535 -1.488475 0.227217 10 1 0 2.553753 -0.483250 -0.075439 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5277692 6.0337863 4.6901494 Standard basis: VSTO-6G (5D, 7F) 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 70.9915560607 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002121 -0.000463 -0.001746 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.483703380977E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0037 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 -0.004075013 0.007369921 -0.000257335 2 1 -0.000151486 0.001173371 0.003494696 3 6 0.000424726 -0.010007129 0.001086220 4 1 -0.000046722 0.001107948 0.002931682 5 6 -0.000577094 0.001326372 -0.001151349 6 1 -0.001999350 -0.001243077 -0.003749330 7 1 0.001730375 0.003996659 -0.000288857 8 6 0.000773571 -0.001020728 0.000196304 9 1 0.002662808 -0.001774154 -0.000556456 10 1 0.001258184 -0.000929184 -0.001705575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010007129 RMS 0.002918782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012976339 RMS 0.003614254 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.69D-02 DEPred=-1.84D-02 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 5.0454D-01 2.3450D+00 Trust test= 9.20D-01 RLast= 7.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00350 0.01700 0.01742 0.02849 0.03033 Eigenvalues --- 0.04938 0.05076 0.08338 0.08379 0.10571 Eigenvalues --- 0.10977 0.11407 0.11949 0.15454 0.25120 Eigenvalues --- 0.27183 0.27221 0.27913 0.28067 0.29139 Eigenvalues --- 0.35366 0.48780 0.56799 0.74409 RFO step: Lambda=-3.61096102D-03 EMin=-3.50363094D-03 I= 1 Eig= -3.50D-03 Dot1= -2.19D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.19D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.85D-03. Quartic linear search produced a step of 0.13592. Iteration 1 RMS(Cart)= 0.12211435 RMS(Int)= 0.05065410 Iteration 2 RMS(Cart)= 0.08080385 RMS(Int)= 0.00265349 Iteration 3 RMS(Cart)= 0.00395803 RMS(Int)= 0.00010036 Iteration 4 RMS(Cart)= 0.00000679 RMS(Int)= 0.00010030 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00247 0.00507 -0.00152 0.00355 2.06284 R2 2.74895 0.01298 0.01369 -0.00562 0.00806 2.75702 R3 2.52222 0.00636 -0.01713 0.00511 -0.01203 2.51019 R4 2.05927 0.00250 0.00507 -0.00138 0.00369 2.06296 R5 2.52221 0.00606 -0.01713 0.00554 -0.01159 2.51062 R6 2.03768 0.00083 0.00213 -0.00109 0.00104 2.03872 R7 2.04260 0.00036 0.00280 0.00142 0.00422 2.04682 R8 2.04248 0.00042 0.00278 0.00128 0.00407 2.04655 R9 2.03726 0.00085 0.00207 -0.00153 0.00054 2.03780 A1 2.02299 -0.00393 -0.00944 0.00060 -0.00905 2.01395 A2 2.09912 -0.00138 0.00091 -0.00432 -0.00363 2.09549 A3 2.16060 0.00533 0.00846 0.00279 0.01104 2.17163 A4 2.01868 -0.00383 -0.01002 -0.00414 -0.01434 2.00434 A5 2.16356 0.00531 0.00886 0.00691 0.01559 2.17915 A6 2.10061 -0.00145 0.00111 -0.00351 -0.00259 2.09802 A7 2.13691 0.00086 0.00524 -0.00119 0.00403 2.14094 A8 2.13742 0.00248 0.00612 -0.00305 0.00305 2.14047 A9 2.00879 -0.00334 -0.01137 0.00416 -0.00722 2.00157 A10 2.13375 0.00287 0.00481 -0.00621 -0.00141 2.13235 A11 2.13732 0.00075 0.00610 -0.00019 0.00591 2.14323 A12 2.01210 -0.00362 -0.01092 0.00636 -0.00457 2.00753 D1 -0.24322 -0.00104 -0.04124 -0.26498 -0.30638 -0.54959 D2 2.87050 -0.00024 -0.04503 -0.29600 -0.34101 2.52948 D3 2.86528 -0.00035 -0.04574 -0.29751 -0.34328 2.52200 D4 -0.30420 0.00045 -0.04953 -0.32854 -0.37791 -0.68211 D5 0.13834 -0.00297 -0.01986 -0.02920 -0.04911 0.08923 D6 -3.01528 -0.00247 -0.02149 -0.03796 -0.05951 -3.07479 D7 -2.96877 -0.00365 -0.01517 0.00459 -0.01052 -2.97929 D8 0.16079 -0.00316 -0.01681 -0.00417 -0.02091 0.13988 D9 -0.01743 0.00005 -0.00237 -0.00997 -0.01226 -0.02969 D10 3.12986 -0.00028 -0.00160 -0.00189 -0.00340 3.12645 D11 3.09503 0.00086 -0.00633 -0.04238 -0.04878 3.04625 D12 -0.04086 0.00053 -0.00555 -0.03429 -0.03993 -0.08079 Item Value Threshold Converged? Maximum Force 0.012976 0.000450 NO RMS Force 0.003614 0.000300 NO Maximum Displacement 0.508006 0.001800 NO RMS Displacement 0.201388 0.001200 NO Predicted change in Energy=-1.556936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508678 0.079777 -0.347595 2 1 0 -2.431980 0.177050 0.226561 3 6 0 -0.566949 -0.918934 0.146630 4 1 0 -0.579526 -1.065418 1.228358 5 6 0 -1.271828 0.894255 -1.369850 6 1 0 -1.922111 1.717579 -1.621204 7 1 0 -0.399721 0.796585 -2.004723 8 6 0 0.214597 -1.670903 -0.620704 9 1 0 0.189028 -1.613123 -1.701847 10 1 0 0.909636 -2.390745 -0.218712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091606 0.000000 3 C 1.458950 2.164697 0.000000 4 H 2.158338 2.445181 1.091673 0.000000 5 C 1.328337 2.099730 2.466622 3.327204 0.000000 6 H 2.115515 2.459152 3.451507 4.203286 1.078845 7 H 2.118885 3.080995 2.756681 3.735264 1.083132 8 C 2.471669 3.337238 1.328561 2.101493 3.057894 9 H 2.753565 3.713915 2.114301 3.078435 2.920834 10 H 3.459528 4.237717 2.116603 2.463353 4.107936 6 7 8 9 10 6 H 0.000000 7 H 1.820162 0.000000 8 C 4.128962 2.895063 0.000000 9 H 3.944235 2.499010 1.082988 0.000000 10 H 5.183060 3.881150 1.078356 1.823092 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 -0.719421 0.543811 0.140733 2 1 0 -1.131939 1.490628 0.494246 3 6 0 0.714276 0.548113 -0.129505 4 1 0 1.113007 1.503922 -0.474750 5 6 0 -1.523674 -0.488276 -0.088291 6 1 0 -2.597773 -0.416555 -0.017044 7 1 0 -1.153913 -1.463317 -0.381118 8 6 0 1.529560 -0.479697 0.080240 9 1 0 1.182526 -1.413906 0.504129 10 1 0 2.583644 -0.444484 -0.144526 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6557466 5.7044847 4.6399077 Standard basis: VSTO-6G (5D, 7F) 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 70.8054193138 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000139 -0.002959 -0.000882 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.477396251951E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0036 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 -0.004765176 0.003684260 0.006511954 2 1 -0.001071064 -0.000763674 0.002754601 3 6 -0.004605971 -0.006684048 0.005510139 4 1 0.001040434 0.002863185 0.002790462 5 6 0.003561420 0.003974851 -0.006840277 6 1 -0.001123406 -0.000965679 -0.003617700 7 1 0.000034413 0.003068536 0.000454742 8 6 0.003191301 -0.002850894 -0.006282064 9 1 0.003068522 -0.000941979 0.000211108 10 1 0.000669528 -0.001384557 -0.001492964 ------------------------------------------------------------------- Cartesian Forces: Max 0.006840277 RMS 0.003531862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011865677 RMS 0.003636644 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.01714 0.02031 0.03007 0.03033 Eigenvalues --- 0.05020 0.05124 0.08370 0.08602 0.10682 Eigenvalues --- 0.10973 0.11444 0.11968 0.15455 0.26031 Eigenvalues --- 0.27184 0.27447 0.27913 0.28429 0.29140 Eigenvalues --- 0.38802 0.56796 0.70041 0.82765 RFO step: Lambda=-2.46516113D-03 EMin= 1.01139235D-03 Quartic linear search produced a step of 0.06561. Iteration 1 RMS(Cart)= 0.06007868 RMS(Int)= 0.00317930 Iteration 2 RMS(Cart)= 0.00332631 RMS(Int)= 0.00017331 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00017310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 0.00229 0.00023 0.00485 0.00509 2.06792 R2 2.75702 0.00858 0.00053 0.01693 0.01746 2.77448 R3 2.51019 0.01187 -0.00079 0.01166 0.01087 2.52107 R4 2.06296 0.00237 0.00024 0.00518 0.00542 2.06838 R5 2.51062 0.01138 -0.00076 0.01273 0.01197 2.52259 R6 2.03872 0.00078 0.00007 0.00264 0.00271 2.04143 R7 2.04682 -0.00052 0.00028 -0.00368 -0.00340 2.04342 R8 2.04655 -0.00033 0.00027 -0.00348 -0.00322 2.04333 R9 2.03780 0.00080 0.00004 0.00295 0.00299 2.04079 A1 2.01395 -0.00204 -0.00059 -0.01454 -0.01545 1.99850 A2 2.09549 0.00171 -0.00024 0.01934 0.01880 2.11429 A3 2.17163 0.00042 0.00072 -0.00190 -0.00149 2.17015 A4 2.00434 -0.00166 -0.00094 -0.01058 -0.01176 1.99257 A5 2.17915 0.00013 0.00102 -0.00314 -0.00236 2.17679 A6 2.09802 0.00162 -0.00017 0.01598 0.01558 2.11360 A7 2.14094 0.00107 0.00026 0.00958 0.00983 2.15077 A8 2.14047 0.00168 0.00020 0.01771 0.01790 2.15837 A9 2.00157 -0.00273 -0.00047 -0.02709 -0.02759 1.97399 A10 2.13235 0.00256 -0.00009 0.02119 0.02109 2.15343 A11 2.14323 0.00067 0.00039 0.00873 0.00911 2.15234 A12 2.00753 -0.00322 -0.00030 -0.02982 -0.03013 1.97740 D1 -0.54959 -0.00186 -0.02010 -0.06063 -0.08036 -0.62996 D2 2.52948 -0.00017 -0.02237 -0.01813 -0.04044 2.48904 D3 2.52200 -0.00017 -0.02252 -0.01171 -0.03430 2.48770 D4 -0.68211 0.00152 -0.02479 0.03079 0.00563 -0.67648 D5 0.08923 -0.00208 -0.00322 -0.09867 -0.10169 -0.01246 D6 -3.07479 -0.00104 -0.00390 -0.08739 -0.09109 3.11731 D7 -2.97929 -0.00371 -0.00069 -0.14842 -0.14932 -3.12861 D8 0.13988 -0.00266 -0.00137 -0.13714 -0.13872 0.00116 D9 -0.02969 0.00049 -0.00080 0.03189 0.03095 0.00126 D10 3.12645 -0.00038 -0.00022 0.02264 0.02228 -3.13445 D11 3.04625 0.00214 -0.00320 0.07559 0.07253 3.11878 D12 -0.08079 0.00128 -0.00262 0.06634 0.06386 -0.01693 Item Value Threshold Converged? Maximum Force 0.011866 0.000450 NO RMS Force 0.003637 0.000300 NO Maximum Displacement 0.167884 0.001800 NO RMS Displacement 0.060071 0.001200 NO Predicted change in Energy=-1.337468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504380 0.095420 -0.331497 2 1 0 -2.433855 0.166100 0.241712 3 6 0 -0.564884 -0.922603 0.154874 4 1 0 -0.547362 -1.032441 1.243748 5 6 0 -1.268059 0.905007 -1.365189 6 1 0 -1.967995 1.656294 -1.700837 7 1 0 -0.355923 0.885425 -1.945621 8 6 0 0.199526 -1.687584 -0.627704 9 1 0 0.196402 -1.624626 -1.707151 10 1 0 0.879002 -2.434870 -0.245420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094298 0.000000 3 C 1.468189 2.164686 0.000000 4 H 2.160868 2.449374 1.094540 0.000000 5 C 1.334091 2.118300 2.478952 3.328612 0.000000 6 H 2.127524 2.492228 3.473196 4.232974 1.080279 7 H 2.132711 3.101557 2.779336 3.726517 1.081331 8 C 2.483976 3.335674 1.334896 2.118817 3.069074 9 H 2.782740 3.731356 2.130617 3.100269 2.942894 10 H 3.477109 4.239973 2.128849 2.493781 4.125353 6 7 8 9 10 6 H 0.000000 7 H 1.803589 0.000000 8 C 4.126897 2.943773 0.000000 9 H 3.930533 2.581140 1.081286 0.000000 10 H 5.192423 3.929387 1.079938 1.805297 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 -0.723594 0.551823 0.132560 2 1 0 -1.114172 1.499420 0.515963 3 6 0 0.720586 0.550818 -0.131868 4 1 0 1.105961 1.499447 -0.518659 5 6 0 -1.530182 -0.487213 -0.090187 6 1 0 -2.593267 -0.462887 0.100235 7 1 0 -1.192023 -1.434028 -0.488266 8 6 0 1.533563 -0.484331 0.090576 9 1 0 1.196232 -1.430497 0.490770 10 1 0 2.595035 -0.458040 -0.106533 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3261198 5.6520345 4.6027231 Standard basis: VSTO-6G (5D, 7F) 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 70.6226588709 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000781 -0.000586 0.000864 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464940493148E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0035 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 -0.000158455 0.001378882 -0.000653495 2 1 -0.000072283 -0.000463163 -0.000314283 3 6 0.000841133 -0.002297176 0.000518915 4 1 0.000517793 0.000218062 -0.000020839 5 6 0.000113810 0.000247119 -0.000045165 6 1 -0.000056469 -0.000048291 0.000077972 7 1 -0.000176979 -0.000364853 0.000082850 8 6 -0.000971157 0.001355109 0.000168889 9 1 0.000160931 0.000022200 0.000086753 10 1 -0.000198323 -0.000047889 0.000098404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297176 RMS 0.000642756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546933 RMS 0.000424019 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.25D-03 DEPred=-1.34D-03 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7220D-01 Trust test= 9.31D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.01775 0.02202 0.02934 0.03033 Eigenvalues --- 0.04980 0.05106 0.08361 0.08633 0.10655 Eigenvalues --- 0.10995 0.11388 0.11955 0.15466 0.26105 Eigenvalues --- 0.27182 0.27462 0.27914 0.28430 0.29141 Eigenvalues --- 0.38526 0.56765 0.69667 0.83585 RFO step: Lambda=-4.69167387D-05 EMin= 1.01276072D-03 Quartic linear search produced a step of 0.01051. Iteration 1 RMS(Cart)= 0.03004113 RMS(Int)= 0.00037632 Iteration 2 RMS(Cart)= 0.00050299 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06792 -0.00013 0.00005 -0.00005 0.00000 2.06793 R2 2.77448 0.00103 0.00018 0.00414 0.00432 2.77880 R3 2.52107 -0.00021 0.00011 -0.00194 -0.00183 2.51924 R4 2.06838 -0.00003 0.00006 -0.00019 -0.00013 2.06825 R5 2.52259 -0.00155 0.00013 -0.00430 -0.00417 2.51841 R6 2.04143 -0.00002 0.00003 0.00002 0.00005 2.04148 R7 2.04342 -0.00019 -0.00004 -0.00008 -0.00012 2.04330 R8 2.04333 -0.00009 -0.00003 0.00015 0.00012 2.04345 R9 2.04079 -0.00006 0.00003 0.00059 0.00063 2.04141 A1 1.99850 -0.00012 -0.00016 -0.00339 -0.00356 1.99493 A2 2.11429 0.00016 0.00020 0.00150 0.00169 2.11598 A3 2.17015 -0.00003 -0.00002 0.00201 0.00198 2.17213 A4 1.99257 0.00071 -0.00012 0.00105 0.00092 1.99350 A5 2.17679 -0.00100 -0.00002 -0.00249 -0.00252 2.17427 A6 2.11360 0.00030 0.00016 0.00154 0.00170 2.11529 A7 2.15077 0.00003 0.00010 -0.00010 0.00000 2.15078 A8 2.15837 -0.00028 0.00019 -0.00150 -0.00131 2.15706 A9 1.97399 0.00025 -0.00029 0.00162 0.00133 1.97531 A10 2.15343 0.00022 0.00022 0.00301 0.00323 2.15666 A11 2.15234 -0.00025 0.00010 -0.00098 -0.00088 2.15145 A12 1.97740 0.00003 -0.00032 -0.00204 -0.00236 1.97504 D1 -0.62996 -0.00035 -0.00084 -0.06316 -0.06400 -0.69395 D2 2.48904 -0.00010 -0.00042 -0.05777 -0.05819 2.43085 D3 2.48770 -0.00006 -0.00036 -0.05759 -0.05796 2.42975 D4 -0.67648 0.00019 0.00006 -0.05221 -0.05216 -0.72864 D5 -0.01246 0.00015 -0.00107 0.00517 0.00410 -0.00836 D6 3.11731 0.00038 -0.00096 0.00730 0.00635 3.12366 D7 -3.12861 -0.00016 -0.00157 -0.00069 -0.00226 -3.13088 D8 0.00116 0.00007 -0.00146 0.00144 -0.00002 0.00114 D9 0.00126 -0.00002 0.00033 0.00138 0.00171 0.00296 D10 -3.13445 0.00001 0.00023 0.00451 0.00474 -3.12971 D11 3.11878 0.00025 0.00076 0.00711 0.00788 3.12666 D12 -0.01693 0.00028 0.00067 0.01024 0.01091 -0.00602 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.065941 0.001800 NO RMS Displacement 0.030090 0.001200 NO Predicted change in Energy=-2.390224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505160 0.091346 -0.340248 2 1 0 -2.447598 0.132735 0.214358 3 6 0 -0.556340 -0.917810 0.153354 4 1 0 -0.515617 -1.000305 1.243950 5 6 0 -1.265663 0.917218 -1.358970 6 1 0 -1.974040 1.658447 -1.699320 7 1 0 -0.342750 0.920320 -1.922321 8 6 0 0.192036 -1.697592 -0.626344 9 1 0 0.172374 -1.657978 -1.706786 10 1 0 0.875228 -2.440258 -0.240758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094299 0.000000 3 C 1.470475 2.164306 0.000000 4 H 2.163465 2.465033 1.094470 0.000000 5 C 1.333124 2.118431 2.481450 3.318834 0.000000 6 H 2.126671 2.492834 3.475539 4.225967 1.080304 7 H 2.131044 3.100980 2.780786 3.707284 1.081269 8 C 2.482463 3.320323 1.332687 2.117777 3.082022 9 H 2.782387 3.709676 2.130491 3.100437 2.969942 10 H 3.476372 4.227126 2.126631 2.492443 4.135996 6 7 8 9 10 6 H 0.000000 7 H 1.804347 0.000000 8 C 4.135959 2.969683 0.000000 9 H 3.950420 2.638072 1.081347 0.000000 10 H 5.200492 3.950267 1.080269 1.804219 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 -0.721705 0.545897 0.142098 2 1 0 -1.097825 1.484324 0.560883 3 6 0 0.721087 0.545231 -0.141885 4 1 0 1.096307 1.483361 -0.562581 5 6 0 -1.537733 -0.481037 -0.096070 6 1 0 -2.597568 -0.455573 0.111672 7 1 0 -1.210237 -1.418754 -0.523358 8 6 0 1.538289 -0.480232 0.096158 9 1 0 1.211549 -1.418612 0.522767 10 1 0 2.598146 -0.453902 -0.111181 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5028100 5.6050943 4.6011433 Standard basis: VSTO-6G (5D, 7F) 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 70.6032130812 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000698 0.000449 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464669458481E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0035 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 -0.000142544 -0.000278825 0.000508811 2 1 -0.000017410 -0.000257849 -0.000167690 3 6 -0.000678961 0.000541934 0.001143563 4 1 0.000106319 0.000183063 -0.000043596 5 6 0.000416977 0.000377177 -0.000530424 6 1 0.000015003 0.000003325 0.000063606 7 1 -0.000089578 -0.000229180 0.000028650 8 6 0.000447891 -0.000510150 -0.001150604 9 1 -0.000018375 0.000154095 0.000088042 10 1 -0.000039324 0.000016410 0.000059643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150604 RMS 0.000410125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004612 RMS 0.000321343 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.71D-05 DEPred=-2.39D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.4270D+00 3.5395D-01 Trust test= 1.13D+00 RLast= 1.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00104 0.01730 0.02101 0.02650 0.03035 Eigenvalues --- 0.04806 0.05098 0.08395 0.08666 0.10570 Eigenvalues --- 0.10964 0.11422 0.11859 0.14888 0.25540 Eigenvalues --- 0.27172 0.27345 0.27935 0.28377 0.29071 Eigenvalues --- 0.35929 0.57970 0.71536 0.96197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.88443947D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17847 -0.17847 Iteration 1 RMS(Cart)= 0.00520946 RMS(Int)= 0.00001653 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06793 -0.00008 0.00000 -0.00028 -0.00028 2.06765 R2 2.77880 -0.00035 0.00077 0.00056 0.00133 2.78013 R3 2.51924 0.00049 -0.00033 0.00015 -0.00017 2.51907 R4 2.06825 -0.00005 -0.00002 -0.00061 -0.00063 2.06762 R5 2.51841 0.00100 -0.00074 0.00145 0.00071 2.51912 R6 2.04148 -0.00003 0.00001 -0.00017 -0.00016 2.04132 R7 2.04330 -0.00009 -0.00002 -0.00005 -0.00007 2.04323 R8 2.04345 -0.00008 0.00002 -0.00022 -0.00020 2.04325 R9 2.04141 -0.00001 0.00011 -0.00014 -0.00003 2.04138 A1 1.99493 0.00022 -0.00064 -0.00048 -0.00112 1.99382 A2 2.11598 0.00040 0.00030 0.00105 0.00135 2.11733 A3 2.17213 -0.00061 0.00035 -0.00052 -0.00017 2.17196 A4 1.99350 0.00039 0.00016 0.00120 0.00136 1.99486 A5 2.17427 -0.00090 -0.00045 -0.00268 -0.00313 2.17114 A6 2.11529 0.00051 0.00030 0.00152 0.00182 2.11712 A7 2.15078 0.00006 0.00000 0.00018 0.00018 2.15095 A8 2.15706 -0.00019 -0.00023 -0.00095 -0.00118 2.15588 A9 1.97531 0.00013 0.00024 0.00078 0.00102 1.97633 A10 2.15666 -0.00013 0.00058 -0.00065 -0.00007 2.15659 A11 2.15145 -0.00001 -0.00016 -0.00056 -0.00072 2.15073 A12 1.97504 0.00013 -0.00042 0.00121 0.00079 1.97583 D1 -0.69395 -0.00015 -0.01142 -0.00397 -0.01539 -0.70935 D2 2.43085 -0.00004 -0.01039 -0.00113 -0.01152 2.41933 D3 2.42975 -0.00002 -0.01034 -0.00045 -0.01079 2.41895 D4 -0.72864 0.00009 -0.00931 0.00239 -0.00692 -0.73555 D5 -0.00836 0.00011 0.00073 0.00399 0.00472 -0.00364 D6 3.12366 0.00021 0.00113 0.00543 0.00656 3.13022 D7 -3.13088 -0.00003 -0.00040 0.00024 -0.00016 -3.13104 D8 0.00114 0.00008 0.00000 0.00168 0.00168 0.00282 D9 0.00296 0.00003 0.00030 0.00034 0.00065 0.00361 D10 -3.12971 -0.00004 0.00085 -0.00011 0.00074 -3.12897 D11 3.12666 0.00013 0.00141 0.00337 0.00477 3.13143 D12 -0.00602 0.00007 0.00195 0.00292 0.00486 -0.00115 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.013501 0.001800 NO RMS Displacement 0.005210 0.001200 NO Predicted change in Energy=-5.364608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505472 0.090935 -0.340698 2 1 0 -2.451034 0.125590 0.208739 3 6 0 -0.555478 -0.917069 0.155092 4 1 0 -0.509243 -0.994224 1.245525 5 6 0 -1.264432 0.918281 -1.357740 6 1 0 -1.973171 1.658212 -1.699887 7 1 0 -0.339842 0.921980 -1.918261 8 6 0 0.190181 -1.697975 -0.626720 9 1 0 0.166874 -1.659133 -1.707011 10 1 0 0.874087 -2.440474 -0.242125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094153 0.000000 3 C 1.471179 2.164058 0.000000 4 H 2.164751 2.469709 1.094137 0.000000 5 C 1.333032 2.119018 2.481891 3.317375 0.000000 6 H 2.126615 2.494020 3.476042 4.225394 1.080219 7 H 2.130265 3.100886 2.779818 3.702712 1.081232 8 C 2.481380 3.316534 1.333061 2.118905 3.081409 9 H 2.779621 3.702537 2.130700 3.101082 2.968786 10 H 3.475637 4.224263 2.126547 2.493661 4.135105 6 7 8 9 10 6 H 0.000000 7 H 1.804851 0.000000 8 C 4.134703 2.968697 0.000000 9 H 3.947736 2.638850 1.081241 0.000000 10 H 5.199151 3.948310 1.080253 1.804587 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 -0.721326 0.545589 0.143438 2 1 0 -1.094403 1.481146 0.570893 3 6 0 0.721603 0.545765 -0.143484 4 1 0 1.095504 1.480976 -0.570935 5 6 0 -1.537818 -0.480235 -0.097393 6 1 0 -2.597167 -0.455787 0.112500 7 1 0 -1.209738 -1.416276 -0.527804 8 6 0 1.537433 -0.480630 0.097318 9 1 0 1.209261 -1.417123 0.526696 10 1 0 2.597194 -0.455873 -0.110624 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4865049 5.6053164 4.6043682 Standard basis: VSTO-6G (5D, 7F) 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 70.6041737428 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 -0.000009 0.000179 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464597832080E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 1.0035 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 -0.000135579 -0.000820417 0.000686855 2 1 0.000002135 -0.000042470 -0.000053249 3 6 -0.000376104 0.000828478 0.000338294 4 1 -0.000036266 0.000062658 -0.000049809 5 6 0.000410787 0.000240288 -0.000496632 6 1 0.000018811 0.000018953 0.000035525 7 1 -0.000030038 -0.000054203 0.000039256 8 6 0.000197614 -0.000344818 -0.000581101 9 1 -0.000059497 0.000089458 0.000073307 10 1 0.000008135 0.000022074 0.000007555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828478 RMS 0.000322051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693940 RMS 0.000247407 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.16D-06 DEPred=-5.36D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.4270D+00 7.7884D-02 Trust test= 1.34D+00 RLast= 2.60D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.01803 0.02091 0.02881 0.03051 Eigenvalues --- 0.04945 0.05099 0.08392 0.08521 0.10713 Eigenvalues --- 0.11094 0.11469 0.11988 0.15265 0.23438 Eigenvalues --- 0.27140 0.27241 0.27933 0.28283 0.29156 Eigenvalues --- 0.32790 0.58562 0.72361 0.90238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.76845606D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41985 -0.33516 -0.08469 Iteration 1 RMS(Cart)= 0.01643240 RMS(Int)= 0.00011655 Iteration 2 RMS(Cart)= 0.00017166 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06765 -0.00003 -0.00012 -0.00021 -0.00033 2.06732 R2 2.78013 -0.00069 0.00092 -0.00027 0.00065 2.78078 R3 2.51907 0.00052 -0.00023 0.00042 0.00019 2.51925 R4 2.06762 -0.00006 -0.00028 -0.00022 -0.00049 2.06712 R5 2.51912 0.00051 -0.00006 0.00023 0.00017 2.51929 R6 2.04132 -0.00001 -0.00006 -0.00011 -0.00017 2.04115 R7 2.04323 -0.00005 -0.00004 0.00005 0.00001 2.04324 R8 2.04325 -0.00007 -0.00007 0.00000 -0.00007 2.04318 R9 2.04138 -0.00001 0.00004 -0.00014 -0.00010 2.04129 A1 1.99382 0.00031 -0.00077 0.00089 0.00012 1.99394 A2 2.11733 0.00031 0.00071 0.00063 0.00133 2.11867 A3 2.17196 -0.00061 0.00010 -0.00153 -0.00144 2.17052 A4 1.99486 0.00018 0.00065 -0.00012 0.00053 1.99538 A5 2.17114 -0.00050 -0.00153 -0.00097 -0.00250 2.16864 A6 2.11712 0.00032 0.00091 0.00107 0.00197 2.11909 A7 2.15095 0.00003 0.00007 0.00014 0.00021 2.15117 A8 2.15588 -0.00007 -0.00061 -0.00038 -0.00098 2.15490 A9 1.97633 0.00004 0.00054 0.00023 0.00077 1.97710 A10 2.15659 -0.00014 0.00024 -0.00099 -0.00075 2.15585 A11 2.15073 0.00006 -0.00038 0.00031 -0.00007 2.15066 A12 1.97583 0.00008 0.00013 0.00069 0.00082 1.97665 D1 -0.70935 -0.00002 -0.01188 -0.02079 -0.03267 -0.74202 D2 2.41933 -0.00003 -0.00976 -0.02236 -0.03213 2.38721 D3 2.41895 -0.00002 -0.00944 -0.02177 -0.03121 2.38774 D4 -0.73555 -0.00004 -0.00732 -0.02334 -0.03067 -0.76622 D5 -0.00364 0.00004 0.00233 0.00010 0.00243 -0.00121 D6 3.13022 0.00002 0.00329 -0.00044 0.00285 3.13307 D7 -3.13104 0.00004 -0.00026 0.00114 0.00088 -3.13016 D8 0.00282 0.00002 0.00070 0.00060 0.00130 0.00412 D9 0.00361 0.00002 0.00042 0.00017 0.00059 0.00420 D10 -3.12897 -0.00001 0.00071 -0.00004 0.00067 -3.12830 D11 3.13143 0.00001 0.00267 -0.00152 0.00116 3.13259 D12 -0.00115 -0.00003 0.00297 -0.00173 0.00124 0.00009 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.034652 0.001800 NO RMS Displacement 0.016443 0.001200 NO Predicted change in Energy=-3.817435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506924 0.087500 -0.344714 2 1 0 -2.459116 0.107253 0.193550 3 6 0 -0.551002 -0.913455 0.154974 4 1 0 -0.492909 -0.976029 1.245512 5 6 0 -1.262341 0.923408 -1.354010 6 1 0 -1.973975 1.658744 -1.699751 7 1 0 -0.331367 0.938230 -1.903687 8 6 0 0.185976 -1.702954 -0.626595 9 1 0 0.149698 -1.675660 -1.706844 10 1 0 0.874430 -2.440915 -0.241522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093978 0.000000 3 C 1.471526 2.164310 0.000000 4 H 2.165211 2.479133 1.093875 0.000000 5 C 1.333132 2.119746 2.481351 3.310197 0.000000 6 H 2.126751 2.495410 3.475783 4.220209 1.080129 7 H 2.129806 3.101007 2.777600 3.688894 1.081238 8 C 2.480139 3.308474 1.333152 2.119926 3.086183 9 H 2.776423 3.687300 2.130329 3.101424 2.978841 10 H 3.474820 4.218410 2.126546 2.495351 4.137884 6 7 8 9 10 6 H 0.000000 7 H 1.805240 0.000000 8 C 4.137398 2.979003 0.000000 9 H 3.953262 2.665068 1.081202 0.000000 10 H 5.200677 3.954157 1.080203 1.804999 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 -0.720026 0.543059 0.149459 2 1 0 -1.086462 1.472339 0.595499 3 6 0 0.720773 0.543444 -0.149681 4 1 0 1.088400 1.472722 -0.594491 5 6 0 -1.540196 -0.477698 -0.100780 6 1 0 -2.597891 -0.454759 0.117014 7 1 0 -1.215897 -1.407542 -0.547206 8 6 0 1.539406 -0.478545 0.100660 9 1 0 1.214503 -1.408516 0.546296 10 1 0 2.597606 -0.455804 -0.115057 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5396469 5.5876936 4.6082708 Standard basis: VSTO-6G (5D, 7F) 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 70.5986172411 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000349 0.000078 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464551009016E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0035 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 -0.000049521 -0.000744929 0.000486017 2 1 0.000008483 0.000031096 0.000024503 3 6 -0.000309565 0.000809124 -0.000034148 4 1 -0.000059686 0.000014890 -0.000014679 5 6 0.000351598 0.000011485 -0.000242425 6 1 0.000012806 0.000019237 0.000009957 7 1 -0.000025966 0.000016228 0.000029968 8 6 0.000069459 -0.000228216 -0.000288202 9 1 -0.000027483 0.000056272 0.000051668 10 1 0.000029875 0.000014813 -0.000022659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809124 RMS 0.000250604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751415 RMS 0.000196860 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.68D-06 DEPred=-3.82D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 1.4270D+00 1.9097D-01 Trust test= 1.23D+00 RLast= 6.37D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.01751 0.02132 0.02868 0.03035 Eigenvalues --- 0.04879 0.05105 0.08404 0.08522 0.10727 Eigenvalues --- 0.11081 0.11407 0.12011 0.15582 0.20430 Eigenvalues --- 0.27078 0.27211 0.27931 0.28227 0.29157 Eigenvalues --- 0.31165 0.59048 0.65464 0.85261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.90147960D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75179 -0.78830 -0.17406 0.21057 Iteration 1 RMS(Cart)= 0.00557315 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06732 0.00001 -0.00024 -0.00013 -0.00037 2.06695 R2 2.78078 -0.00075 -0.00047 -0.00054 -0.00100 2.77978 R3 2.51925 0.00024 0.00053 0.00006 0.00059 2.51985 R4 2.06712 -0.00002 -0.00032 0.00006 -0.00026 2.06686 R5 2.51929 0.00028 0.00098 -0.00054 0.00044 2.51973 R6 2.04115 0.00000 -0.00013 0.00007 -0.00006 2.04109 R7 2.04324 -0.00004 0.00004 -0.00023 -0.00020 2.04305 R8 2.04318 -0.00005 -0.00007 -0.00008 -0.00015 2.04302 R9 2.04129 0.00000 -0.00020 0.00006 -0.00015 2.04114 A1 1.99394 0.00027 0.00088 0.00069 0.00157 1.99551 A2 2.11867 0.00026 0.00060 0.00059 0.00119 2.11985 A3 2.17052 -0.00053 -0.00149 -0.00128 -0.00277 2.16776 A4 1.99538 0.00009 0.00015 0.00045 0.00060 1.99599 A5 2.16864 -0.00027 -0.00123 -0.00040 -0.00163 2.16701 A6 2.11909 0.00019 0.00106 -0.00004 0.00102 2.12012 A7 2.15117 0.00001 0.00015 -0.00017 -0.00001 2.15115 A8 2.15490 0.00000 -0.00042 0.00027 -0.00015 2.15475 A9 1.97710 -0.00001 0.00026 -0.00010 0.00016 1.97726 A10 2.15585 -0.00010 -0.00124 0.00039 -0.00085 2.15500 A11 2.15066 0.00008 0.00016 0.00021 0.00037 2.15103 A12 1.97665 0.00003 0.00108 -0.00059 0.00049 1.97714 D1 -0.74202 0.00003 -0.01053 0.00082 -0.00971 -0.75173 D2 2.38721 0.00000 -0.01148 0.00125 -0.01023 2.37698 D3 2.38774 -0.00001 -0.01087 0.00065 -0.01021 2.37753 D4 -0.76622 -0.00004 -0.01182 0.00108 -0.01073 -0.77695 D5 -0.00121 0.00000 0.00079 -0.00009 0.00070 -0.00051 D6 3.13307 -0.00004 0.00057 0.00005 0.00061 3.13368 D7 -3.13016 0.00004 0.00115 0.00009 0.00124 -3.12892 D8 0.00412 0.00000 0.00092 0.00022 0.00115 0.00527 D9 0.00420 0.00003 0.00006 0.00101 0.00107 0.00526 D10 -3.12830 -0.00001 -0.00052 0.00042 -0.00010 -3.12840 D11 3.13259 0.00000 -0.00096 0.00147 0.00051 3.13309 D12 0.00009 -0.00004 -0.00154 0.00088 -0.00066 -0.00057 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.013764 0.001800 NO RMS Displacement 0.005573 0.001200 NO Predicted change in Energy=-1.554516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508430 0.085567 -0.345249 2 1 0 -2.462741 0.101370 0.188983 3 6 0 -0.549944 -0.911662 0.155419 4 1 0 -0.487512 -0.969707 1.245827 5 6 0 -1.260835 0.923503 -1.352542 6 1 0 -1.972295 1.657925 -1.700484 7 1 0 -0.327426 0.940775 -1.897794 8 6 0 0.184024 -1.703464 -0.627050 9 1 0 0.142414 -1.678844 -1.707089 10 1 0 0.875214 -2.439340 -0.243106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093784 0.000000 3 C 1.470996 2.164753 0.000000 4 H 2.165040 2.483074 1.093735 0.000000 5 C 1.333447 2.120561 2.479343 3.306629 0.000000 6 H 2.127003 2.496695 3.474224 4.217793 1.080099 7 H 2.129917 3.101420 2.774297 3.682108 1.081133 8 C 2.478799 3.305859 1.333386 2.120620 3.084625 9 H 2.773633 3.681180 2.129992 3.101515 2.977754 10 H 3.473808 4.217091 2.126899 2.496751 4.135488 6 7 8 9 10 6 H 0.000000 7 H 1.805222 0.000000 8 C 4.135324 2.977981 0.000000 9 H 3.950451 2.668244 1.081121 0.000000 10 H 5.198061 3.950888 1.080125 1.805158 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 -0.719450 0.543059 0.151886 2 1 0 -1.084839 1.469921 0.603308 3 6 0 0.719809 0.543167 -0.152025 4 1 0 1.085682 1.470135 -0.602718 5 6 0 -1.539103 -0.477600 -0.102092 6 1 0 -2.596484 -0.456786 0.117288 7 1 0 -1.214362 -1.404806 -0.553402 8 6 0 1.538758 -0.477949 0.102064 9 1 0 1.213606 -1.405097 0.553168 10 1 0 2.596310 -0.457427 -0.116641 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5235920 5.5915502 4.6150483 Standard basis: VSTO-6G (5D, 7F) 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 70.6069059888 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000035 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464525057590E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 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 0.000000373 -0.000142740 0.000000326 2 1 0.000002799 0.000043544 0.000035911 3 6 -0.000047982 0.000218472 -0.000082119 4 1 -0.000027503 -0.000020014 0.000015079 5 6 0.000054415 -0.000104716 0.000049168 6 1 0.000000863 0.000004587 -0.000009074 7 1 0.000010483 0.000029663 0.000019034 8 6 0.000004003 -0.000023375 -0.000014447 9 1 -0.000016507 -0.000006523 -0.000001383 10 1 0.000019056 0.000001101 -0.000012496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218472 RMS 0.000058062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000192392 RMS 0.000050938 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.60D-06 DEPred=-1.55D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 1.4270D+00 6.3118D-02 Trust test= 1.67D+00 RLast= 2.10D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00086 0.01794 0.02283 0.02899 0.03043 Eigenvalues --- 0.04994 0.05091 0.08404 0.08783 0.10689 Eigenvalues --- 0.11066 0.11431 0.11952 0.15744 0.16491 Eigenvalues --- 0.27041 0.27191 0.27939 0.28230 0.29148 Eigenvalues --- 0.29375 0.52316 0.59719 0.86953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.63256981D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23813 -0.20849 -0.16960 0.12163 0.01834 Iteration 1 RMS(Cart)= 0.00114610 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06695 0.00002 -0.00006 0.00003 -0.00003 2.06692 R2 2.77978 -0.00019 -0.00048 0.00004 -0.00044 2.77934 R3 2.51985 -0.00008 0.00021 -0.00027 -0.00007 2.51978 R4 2.06686 0.00001 0.00001 0.00003 0.00005 2.06691 R5 2.51973 0.00004 0.00009 0.00008 0.00017 2.51990 R6 2.04109 0.00001 0.00000 0.00003 0.00003 2.04113 R7 2.04305 0.00000 -0.00004 0.00004 0.00000 2.04305 R8 2.04302 0.00000 -0.00001 0.00003 0.00002 2.04304 R9 2.04114 0.00001 -0.00005 0.00002 -0.00003 2.04111 A1 1.99551 0.00008 0.00060 -0.00002 0.00058 1.99609 A2 2.11985 0.00006 0.00010 0.00018 0.00028 2.12013 A3 2.16776 -0.00015 -0.00071 -0.00016 -0.00087 2.16689 A4 1.99599 0.00001 -0.00005 0.00020 0.00015 1.99614 A5 2.16701 -0.00004 0.00002 -0.00019 -0.00017 2.16684 A6 2.12012 0.00003 0.00002 -0.00001 0.00001 2.12013 A7 2.15115 0.00001 -0.00002 0.00011 0.00009 2.15124 A8 2.15475 0.00000 0.00012 -0.00004 0.00008 2.15483 A9 1.97726 -0.00001 -0.00011 -0.00007 -0.00018 1.97708 A10 2.15500 -0.00002 -0.00027 0.00007 -0.00020 2.15480 A11 2.15103 0.00003 0.00020 -0.00001 0.00020 2.15122 A12 1.97714 -0.00001 0.00007 -0.00007 0.00001 1.97714 D1 -0.75173 0.00002 0.00005 -0.00047 -0.00042 -0.75215 D2 2.37698 0.00001 -0.00071 -0.00026 -0.00097 2.37601 D3 2.37753 -0.00001 -0.00078 -0.00064 -0.00142 2.37610 D4 -0.77695 -0.00002 -0.00154 -0.00043 -0.00196 -0.77892 D5 -0.00051 -0.00002 -0.00050 -0.00051 -0.00100 -0.00151 D6 3.13368 -0.00005 -0.00081 -0.00061 -0.00142 3.13227 D7 -3.12892 0.00001 0.00038 -0.00032 0.00006 -3.12886 D8 0.00527 -0.00001 0.00008 -0.00043 -0.00035 0.00492 D9 0.00526 -0.00001 0.00015 -0.00053 -0.00038 0.00488 D10 -3.12840 0.00000 -0.00019 -0.00032 -0.00052 -3.12892 D11 3.13309 -0.00002 -0.00066 -0.00030 -0.00096 3.13214 D12 -0.00057 -0.00002 -0.00100 -0.00009 -0.00110 -0.00167 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003184 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-2.165392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508918 0.085088 -0.345345 2 1 0 -2.463370 0.100856 0.188606 3 6 0 -0.549878 -0.911245 0.155358 4 1 0 -0.486863 -0.968836 1.245781 5 6 0 -1.260530 0.923224 -1.352231 6 1 0 -1.971830 1.657461 -1.700944 7 1 0 -0.326418 0.941240 -1.896256 8 6 0 0.183701 -1.703434 -0.627234 9 1 0 0.140729 -1.679694 -1.707249 10 1 0 0.875848 -2.438537 -0.243571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093769 0.000000 3 C 1.470762 2.164926 0.000000 4 H 2.164956 2.483634 1.093760 0.000000 5 C 1.333412 2.120681 2.478534 3.305771 0.000000 6 H 2.127039 2.497004 3.473623 4.217316 1.080117 7 H 2.129936 3.101525 2.773221 3.680561 1.081135 8 C 2.478554 3.305758 1.333473 2.120726 3.083952 9 H 2.773188 3.680483 2.129967 3.101545 2.977372 10 H 3.473636 4.217306 2.127078 2.497033 4.134571 6 7 8 9 10 6 H 0.000000 7 H 1.805132 0.000000 8 C 4.134584 2.977405 0.000000 9 H 3.949626 2.668940 1.081131 0.000000 10 H 5.197154 3.949645 1.080111 1.805158 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 -0.719420 0.543097 0.152412 2 1 0 -1.085061 1.469770 0.603978 3 6 0 0.719405 0.543131 -0.152426 4 1 0 1.085075 1.469833 -0.603890 5 6 0 -1.538570 -0.477736 -0.102308 6 1 0 -2.595922 -0.457805 0.117376 7 1 0 -1.213614 -1.404217 -0.554954 8 6 0 1.538586 -0.477751 0.102311 9 1 0 1.213590 -1.404209 0.554968 10 1 0 2.595925 -0.457819 -0.117411 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5182906 5.5934379 4.6169929 Standard basis: VSTO-6G (5D, 7F) 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 70.6098454923 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000002 -0.000067 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464522531609E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 1.0035 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 -0.000021347 -0.000013346 0.000000576 2 1 -0.000002859 0.000007657 0.000006429 3 6 0.000052370 -0.000040227 -0.000034025 4 1 -0.000000754 -0.000004058 0.000004720 5 6 0.000007875 0.000006897 -0.000010926 6 1 -0.000000861 0.000000308 -0.000002970 7 1 0.000002645 0.000001946 0.000001909 8 6 -0.000037267 0.000044099 0.000036497 9 1 -0.000000385 -0.000001739 -0.000000327 10 1 0.000000583 -0.000001536 -0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052370 RMS 0.000019346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064767 RMS 0.000012763 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.53D-07 DEPred=-2.17D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.78D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00091 0.01805 0.02126 0.02791 0.03044 Eigenvalues --- 0.04913 0.05085 0.08417 0.08643 0.10646 Eigenvalues --- 0.11078 0.11460 0.11960 0.14059 0.15775 Eigenvalues --- 0.27024 0.27201 0.27975 0.28245 0.28725 Eigenvalues --- 0.29155 0.53482 0.62753 0.88946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.38694869D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92190 0.13045 -0.08546 0.01609 0.01703 Iteration 1 RMS(Cart)= 0.00051389 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00001 0.00000 0.00000 0.00000 2.06692 R2 2.77934 0.00001 -0.00006 0.00006 0.00000 2.77934 R3 2.51978 0.00002 0.00003 0.00003 0.00006 2.51984 R4 2.06691 0.00000 0.00001 0.00001 0.00002 2.06693 R5 2.51990 -0.00006 -0.00001 -0.00007 -0.00007 2.51983 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 -0.00001 0.00001 0.00000 2.04305 R8 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04111 0.00000 0.00000 0.00001 0.00001 2.04113 A1 1.99609 0.00001 0.00005 0.00004 0.00009 1.99618 A2 2.12013 0.00000 -0.00003 0.00002 -0.00001 2.12013 A3 2.16689 -0.00002 -0.00003 -0.00006 -0.00008 2.16680 A4 1.99614 0.00001 -0.00002 0.00004 0.00002 1.99616 A5 2.16684 -0.00001 0.00006 -0.00008 -0.00001 2.16682 A6 2.12013 0.00000 -0.00004 0.00004 0.00000 2.12013 A7 2.15124 0.00000 -0.00002 0.00002 0.00001 2.15125 A8 2.15483 0.00000 0.00004 -0.00004 -0.00001 2.15483 A9 1.97708 0.00000 -0.00002 0.00002 0.00000 1.97708 A10 2.15480 0.00000 0.00000 0.00003 0.00003 2.15482 A11 2.15122 0.00000 0.00002 0.00001 0.00003 2.15126 A12 1.97714 0.00000 -0.00002 -0.00004 -0.00006 1.97708 D1 -0.75215 0.00000 0.00087 0.00017 0.00104 -0.75112 D2 2.37601 0.00000 0.00080 0.00020 0.00100 2.37702 D3 2.37610 0.00000 0.00079 0.00013 0.00092 2.37702 D4 -0.77892 0.00000 0.00072 0.00016 0.00089 -0.77803 D5 -0.00151 0.00000 -0.00005 -0.00012 -0.00016 -0.00167 D6 3.13227 0.00000 -0.00006 -0.00011 -0.00017 3.13209 D7 -3.12886 0.00000 0.00003 -0.00007 -0.00004 -3.12890 D8 0.00492 0.00000 0.00002 -0.00007 -0.00005 0.00486 D9 0.00488 0.00000 0.00006 -0.00009 -0.00004 0.00485 D10 -3.12892 0.00000 0.00000 -0.00002 -0.00002 -3.12895 D11 3.13214 0.00000 -0.00002 -0.00006 -0.00007 3.13206 D12 -0.00167 0.00000 -0.00007 0.00001 -0.00006 -0.00173 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-8.380040D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3335 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3674 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4747 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1534 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3705 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1505 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4744 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2572 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4629 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2786 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4608 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.256 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2819 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0953 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 136.1355 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 136.1407 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -44.6286 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0866 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 179.4656 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.2705 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 0.2817 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.2798 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) -179.2741 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 179.4582 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -0.0956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508918 0.085088 -0.345345 2 1 0 -2.463370 0.100856 0.188606 3 6 0 -0.549878 -0.911245 0.155358 4 1 0 -0.486863 -0.968836 1.245781 5 6 0 -1.260530 0.923224 -1.352231 6 1 0 -1.971830 1.657461 -1.700944 7 1 0 -0.326418 0.941240 -1.896256 8 6 0 0.183701 -1.703434 -0.627234 9 1 0 0.140729 -1.679694 -1.707249 10 1 0 0.875848 -2.438537 -0.243571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093769 0.000000 3 C 1.470762 2.164926 0.000000 4 H 2.164956 2.483634 1.093760 0.000000 5 C 1.333412 2.120681 2.478534 3.305771 0.000000 6 H 2.127039 2.497004 3.473623 4.217316 1.080117 7 H 2.129936 3.101525 2.773221 3.680561 1.081135 8 C 2.478554 3.305758 1.333473 2.120726 3.083952 9 H 2.773188 3.680483 2.129967 3.101545 2.977372 10 H 3.473636 4.217306 2.127078 2.497033 4.134571 6 7 8 9 10 6 H 0.000000 7 H 1.805132 0.000000 8 C 4.134584 2.977405 0.000000 9 H 3.949626 2.668940 1.081131 0.000000 10 H 5.197154 3.949645 1.080111 1.805158 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 -0.719420 0.543097 0.152412 2 1 0 -1.085061 1.469770 0.603978 3 6 0 0.719405 0.543131 -0.152426 4 1 0 1.085075 1.469833 -0.603890 5 6 0 -1.538570 -0.477736 -0.102308 6 1 0 -2.595922 -0.457805 0.117376 7 1 0 -1.213614 -1.404217 -0.554954 8 6 0 1.538586 -0.477751 0.102311 9 1 0 1.213590 -1.404209 0.554968 10 1 0 2.595925 -0.457819 -0.117411 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5182906 5.5934379 4.6169929 ********************************************************************** 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 -- -1.03430 -0.94202 -0.80281 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54481 -0.53675 -0.47187 -0.43498 -0.41328 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94202 -0.80281 -0.68313 -0.61421 1 1 C 1S 0.50846 -0.32398 -0.28401 -0.30964 0.00227 2 1PX 0.05417 0.22634 -0.23249 0.14592 0.29111 3 1PY -0.08922 0.10311 -0.23127 -0.13392 -0.30508 4 1PZ -0.03974 0.01370 -0.01215 -0.12971 -0.11806 5 2 H 1S 0.18140 -0.13795 -0.19870 -0.27757 -0.26568 6 3 C 1S 0.50837 0.32411 -0.28400 0.30966 0.00226 7 1PX -0.05422 0.22630 0.23249 0.14592 -0.29110 8 1PY -0.08919 -0.10311 -0.23127 0.13394 -0.30508 9 1PZ 0.03974 0.01371 0.01214 -0.12970 0.11803 10 4 H 1S 0.18136 0.13801 -0.19869 0.27759 -0.26568 11 5 C 1S 0.36784 -0.47755 0.37314 0.22774 -0.04127 12 1PX 0.11688 -0.02859 -0.10606 -0.12953 0.34811 13 1PY 0.10337 -0.09703 -0.13101 -0.29616 -0.14098 14 1PZ 0.02206 -0.02767 -0.01884 -0.11776 -0.09476 15 6 H 1S 0.12217 -0.21092 0.22888 0.17460 -0.25328 16 7 H 1S 0.14536 -0.17416 0.22754 0.26519 0.14759 17 8 C 1S 0.36773 0.47762 0.37317 -0.22773 -0.04127 18 1PX -0.11686 -0.02861 0.10606 -0.12952 -0.34809 19 1PY 0.10334 0.09704 -0.13100 0.29614 -0.14096 20 1PZ -0.02205 -0.02768 0.01883 -0.11775 0.09475 21 9 H 1S 0.14532 0.17419 0.22755 -0.26517 0.14758 22 10 H 1S 0.12213 0.21095 0.22889 -0.17459 -0.25327 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53675 -0.47187 -0.43498 -0.41328 1 1 C 1S 0.00867 0.05362 0.08176 -0.05075 -0.02546 2 1PX -0.31058 -0.04403 0.06047 -0.40062 0.08569 3 1PY -0.30636 -0.24110 0.20648 0.14843 -0.32706 4 1PZ -0.00028 -0.24797 0.25016 0.11144 0.38950 5 2 H 1S -0.11295 -0.17834 0.25730 0.23391 -0.14553 6 3 C 1S 0.00865 -0.05362 -0.08175 -0.05076 0.02548 7 1PX 0.31057 -0.04429 0.06038 0.40067 0.08545 8 1PY -0.30615 0.24138 -0.20654 0.14856 0.32694 9 1PZ 0.00006 -0.24796 0.25015 -0.11117 0.38948 10 4 H 1S -0.11277 0.17843 -0.25734 0.23393 0.14543 11 5 C 1S -0.01896 0.01247 -0.01536 0.00806 0.04586 12 1PX 0.15675 0.44831 0.19217 0.31087 0.14290 13 1PY 0.40261 0.07138 -0.38439 -0.11582 -0.06726 14 1PZ 0.16575 -0.15134 -0.08625 -0.12739 0.42748 15 6 H 1S -0.09538 -0.32543 -0.17141 -0.27262 -0.01828 16 7 H 1S -0.27093 0.09249 0.31053 0.21710 -0.04661 17 8 C 1S -0.01897 -0.01246 0.01536 0.00804 -0.04587 18 1PX -0.15638 0.44846 0.19224 -0.31074 0.14305 19 1PY 0.40256 -0.07170 0.38442 -0.11570 0.06726 20 1PZ -0.16588 -0.15120 -0.08632 0.12759 0.42731 21 9 H 1S -0.27100 -0.09229 -0.31059 0.21706 0.04650 22 10 H 1S -0.09512 0.32552 0.17148 -0.27256 0.01841 11 12 13 14 15 O V V V V Eigenvalues -- -0.35902 0.01945 0.06357 0.15998 0.19576 1 1 C 1S -0.00547 0.00905 0.00687 0.27188 -0.03609 2 1PX -0.07233 -0.08616 0.09156 0.57610 -0.04538 3 1PY 0.11080 0.16894 -0.21645 -0.02110 -0.35048 4 1PZ -0.41737 -0.41332 0.49303 -0.12153 -0.20149 5 2 H 1S -0.06063 0.04700 0.06018 0.05925 0.39834 6 3 C 1S -0.00548 -0.00904 0.00688 -0.27190 -0.03591 7 1PX 0.07234 -0.08617 -0.09151 0.57610 0.04533 8 1PY 0.11084 -0.16895 -0.21639 0.02109 -0.35049 9 1PZ 0.41749 -0.41343 -0.49297 -0.12149 0.20147 10 4 H 1S -0.06062 -0.04700 0.06017 -0.05919 0.39821 11 5 C 1S 0.02272 -0.02402 -0.03305 -0.00372 -0.08187 12 1PX -0.07057 0.07672 -0.10646 0.13602 -0.01768 13 1PY 0.23500 -0.23143 0.13230 -0.00096 -0.29741 14 1PZ -0.49353 0.48035 -0.40995 -0.03071 -0.09050 15 6 H 1S -0.01040 0.00734 0.01035 0.21664 0.08775 16 7 H 1S -0.00858 -0.00156 -0.00261 -0.09534 -0.25144 17 8 C 1S 0.02272 0.02402 -0.03306 0.00370 -0.08194 18 1PX 0.07061 0.07675 0.10646 0.13600 0.01773 19 1PY 0.23505 0.23146 0.13225 0.00093 -0.29744 20 1PZ 0.49362 0.48043 0.40986 -0.03072 0.09052 21 9 H 1S -0.00859 0.00157 -0.00260 0.09531 -0.25138 22 10 H 1S -0.01039 -0.00735 0.01034 -0.21660 0.08777 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.24498 -0.39054 -0.26700 -0.04253 -0.23212 2 1PX 0.04817 0.15142 0.17626 -0.22261 0.20493 3 1PY 0.29880 0.22483 0.14689 0.12023 0.03917 4 1PZ 0.07881 0.03266 0.04462 0.08835 -0.00866 5 2 H 1S -0.43693 0.15050 0.10897 -0.14965 0.18359 6 3 C 1S -0.24490 0.39149 -0.26582 0.04307 -0.23189 7 1PX 0.04824 0.15208 -0.17583 -0.22216 -0.20524 8 1PY -0.29895 -0.22522 0.14611 -0.12024 0.03896 9 1PZ 0.07884 0.03275 -0.04449 0.08828 0.00879 10 4 H 1S 0.43699 -0.15104 0.10863 0.14917 0.18373 11 5 C 1S -0.07940 0.19028 0.09254 -0.17775 0.40700 12 1PX -0.07963 0.22621 0.44287 0.37068 -0.11894 13 1PY 0.18265 0.36049 0.12731 -0.07890 0.09213 14 1PZ 0.10793 0.11603 -0.04454 -0.10414 0.05660 15 6 H 1S -0.04509 0.02325 0.34990 0.46001 -0.39231 16 7 H 1S 0.30253 0.13356 -0.13381 -0.08344 -0.15095 17 8 C 1S 0.07933 -0.19070 0.09203 0.17714 0.40738 18 1PX -0.07948 0.22755 -0.44215 0.37049 0.11965 19 1PY -0.18276 -0.36089 0.12611 0.07856 0.09205 20 1PZ 0.10795 0.11590 0.04494 -0.10397 -0.05671 21 9 H 1S -0.30253 -0.13304 -0.13438 0.08350 -0.15104 22 10 H 1S 0.04501 -0.02421 0.34976 -0.45939 -0.39320 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17899 0.01333 2 1PX 0.11207 0.02106 3 1PY -0.15712 0.28331 4 1PZ -0.10949 0.08062 5 2 H 1S 0.27943 -0.20733 6 3 C 1S -0.17893 -0.01349 7 1PX -0.11219 0.02093 8 1PY -0.15714 -0.28328 9 1PZ 0.10950 0.08061 10 4 H 1S 0.27945 0.20745 11 5 C 1S -0.20187 0.37808 12 1PX -0.07819 0.06671 13 1PY 0.30180 -0.14902 14 1PZ 0.14623 -0.06877 15 6 H 1S 0.02487 -0.16878 16 7 H 1S 0.42510 -0.40846 17 8 C 1S -0.20173 -0.37794 18 1PX 0.07839 0.06672 19 1PY 0.30179 0.14914 20 1PZ -0.14627 -0.06881 21 9 H 1S 0.42507 0.40847 22 10 H 1S 0.02460 0.16867 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01169 0.97875 3 1PY 0.05836 -0.02665 1.03796 4 1PZ 0.02513 -0.00895 0.03118 0.99015 5 2 H 1S 0.56273 -0.27270 0.68020 0.32799 0.85877 6 3 C 1S 0.26148 0.46083 -0.02298 -0.10670 -0.02063 7 1PX -0.46082 -0.63700 0.02241 0.18322 0.02969 8 1PY -0.02300 -0.02244 0.09261 0.01958 0.01344 9 1PZ 0.10669 0.18322 -0.01958 0.18095 0.01624 10 4 H 1S -0.02063 -0.02969 0.01343 -0.01624 -0.00237 11 5 C 1S 0.32542 -0.30046 -0.39584 -0.09603 -0.00798 12 1PX 0.32357 -0.11407 -0.40509 0.05715 -0.00465 13 1PY 0.38957 -0.39590 -0.19067 -0.39990 -0.02166 14 1PZ 0.09266 0.05574 -0.40257 0.79926 -0.01317 15 6 H 1S -0.01424 -0.00119 0.00991 0.00282 -0.02233 16 7 H 1S 0.00429 0.01144 0.01450 0.00339 0.08891 17 8 C 1S -0.00453 -0.01081 0.00785 0.00459 0.03268 18 1PX 0.01839 0.02878 0.00177 -0.02119 -0.04105 19 1PY 0.00049 -0.00662 -0.01074 0.01215 0.00352 20 1PZ -0.01516 0.00264 -0.03011 -0.01014 -0.07040 21 9 H 1S -0.01914 -0.02847 0.00013 0.00393 0.00638 22 10 H 1S 0.05261 0.07808 -0.00600 -0.01772 -0.01134 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01169 0.97875 8 1PY 0.05836 0.02665 1.03796 9 1PZ -0.02514 -0.00895 -0.03117 0.99015 10 4 H 1S 0.56275 0.27271 0.68021 -0.32794 0.85877 11 5 C 1S -0.00453 0.01081 0.00785 -0.00459 0.03268 12 1PX -0.01839 0.02878 -0.00177 -0.02119 0.04105 13 1PY 0.00049 0.00662 -0.01073 -0.01215 0.00352 14 1PZ 0.01516 0.00263 0.03010 -0.01014 0.07039 15 6 H 1S 0.05261 -0.07809 -0.00600 0.01772 -0.01134 16 7 H 1S -0.01915 0.02847 0.00013 -0.00393 0.00638 17 8 C 1S 0.32540 0.30045 -0.39582 0.09604 -0.00798 18 1PX -0.32357 -0.11409 0.40509 0.05717 0.00466 19 1PY 0.38955 0.39590 -0.19071 0.39991 -0.02166 20 1PZ -0.09268 0.05571 0.40255 0.79928 0.01317 21 9 H 1S 0.00428 -0.01144 0.01450 -0.00339 0.08889 22 10 H 1S -0.01424 0.00119 0.00991 -0.00283 -0.02232 11 12 13 14 15 11 5 C 1S 1.11919 12 1PX -0.03935 1.09642 13 1PY -0.05133 -0.04585 1.06591 14 1PZ -0.00990 -0.02899 0.02955 1.04961 15 6 H 1S 0.55679 -0.79032 0.04345 0.17586 0.85116 16 7 H 1S 0.55356 0.26993 -0.68620 -0.34102 -0.00047 17 8 C 1S -0.01058 -0.01277 0.01822 -0.03166 0.00386 18 1PX 0.01277 0.00770 0.00470 -0.00005 -0.00206 19 1PY 0.01822 -0.00470 0.04779 -0.09508 -0.00701 20 1PZ 0.03166 -0.00005 0.09508 -0.13912 -0.01001 21 9 H 1S 0.00229 0.00957 -0.00111 0.00727 -0.00279 22 10 H 1S 0.00386 0.00206 -0.00701 0.01001 0.00861 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11921 18 1PX -0.00957 0.03935 1.09641 19 1PY -0.00111 -0.05133 0.04586 1.06591 20 1PZ -0.00728 0.00990 -0.02898 -0.02954 1.04960 21 9 H 1S 0.01499 0.55357 -0.26996 -0.68619 0.34101 22 10 H 1S -0.00279 0.55680 0.79031 0.04345 -0.17587 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99015 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 3 C 1S 1.10586 7 1PX 0.00000 0.97875 8 1PY 0.00000 0.00000 1.03796 9 1PZ 0.00000 0.00000 0.00000 0.99015 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 5 C 1S 1.11919 12 1PX 0.00000 1.09642 13 1PY 0.00000 0.00000 1.06591 14 1PZ 0.00000 0.00000 0.00000 1.04961 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 H 1S 0.84622 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09641 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04960 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03796 4 1PZ 0.99015 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97875 8 1PY 1.03796 9 1PZ 0.99015 10 4 H 1S 0.85877 11 5 C 1S 1.11919 12 1PX 1.09642 13 1PY 1.06591 14 1PZ 1.04961 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11921 18 1PX 1.09641 19 1PY 1.06591 20 1PZ 1.04960 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858767 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112723 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858767 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331135 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851159 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846218 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.112720 2 H 0.141233 3 C -0.112723 4 H 0.141233 5 C -0.331135 6 H 0.148841 7 H 0.153782 8 C -0.331127 9 H 0.153779 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028513 3 C 0.028510 5 C -0.028512 8 C -0.028511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0001 Tot= 0.1429 N-N= 7.060984549231D+01 E-N=-1.143401546237D+02 KE=-1.311228594045D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034298 -1.013609 2 O -0.942015 -0.919944 3 O -0.802814 -0.789232 4 O -0.683130 -0.673587 5 O -0.614209 -0.577693 6 O -0.544806 -0.475370 7 O -0.536747 -0.498324 8 O -0.471875 -0.460889 9 O -0.434983 -0.423347 10 O -0.413280 -0.383708 11 O -0.359015 -0.340440 12 V 0.019452 -0.241441 13 V 0.063569 -0.213490 14 V 0.159983 -0.164497 15 V 0.195755 -0.190131 16 V 0.210836 -0.215626 17 V 0.214457 -0.145284 18 V 0.217530 -0.160810 19 V 0.232870 -0.178394 20 V 0.233340 -0.205514 21 V 0.235903 -0.192335 22 V 0.242620 -0.195022 Total kinetic energy from orbitals=-1.311228594045D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C4H6|TTY115|23-Oct-2017|0 ||# opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultraf ine pop=full||Title Card Required||0,1|C,-1.5089179496,0.0850881115,-0 .3453450793|H,-2.4633696123,0.1008557196,0.1886055883|C,-0.5498779732, -0.9112453314,0.1553582382|H,-0.4868634911,-0.96883555,1.245781372|C,- 1.2605304583,0.9232237955,-1.3522313688|H,-1.9718304923,1.6574608158,- 1.7009444141|H,-0.3264179145,0.9412396202,-1.8962558419|C,0.1837005441 ,-1.7034344839,-0.6272337386|H,0.140729269,-1.6796935961,-1.7072492702 |H,0.8758480882,-2.4385368211,-0.2435710857||Version=EM64W-G09RevD.01| State=1-A|HF=0.0464523|RMSD=8.464e-009|RMSF=1.935e-005|Dipole=-0.02706 1,-0.0012671,0.0492607|PG=C01 [X(C4H6)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 23 12:55:47 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5089179496,0.0850881115,-0.3453450793 H,0,-2.4633696123,0.1008557196,0.1886055883 C,0,-0.5498779732,-0.9112453314,0.1553582382 H,0,-0.4868634911,-0.96883555,1.245781372 C,0,-1.2605304583,0.9232237955,-1.3522313688 H,0,-1.9718304923,1.6574608158,-1.7009444141 H,0,-0.3264179145,0.9412396202,-1.8962558419 C,0,0.1837005441,-1.7034344839,-0.6272337386 H,0,0.140729269,-1.6796935961,-1.7072492702 H,0,0.8758480882,-2.4385368211,-0.2435710857 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3335 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3674 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4747 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 124.1534 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3705 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 124.1505 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 121.4744 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 123.2572 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.4629 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2786 calculate D2E/DX2 analytically ! ! A10 A(3,8,9) 123.4608 calculate D2E/DX2 analytically ! ! A11 A(3,8,10) 123.256 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2819 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -43.0953 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 136.1355 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 136.1407 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -44.6286 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.0866 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 179.4656 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -179.2705 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 0.2817 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,9) 0.2798 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,10) -179.2741 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,9) 179.4582 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,10) -0.0956 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508918 0.085088 -0.345345 2 1 0 -2.463370 0.100856 0.188606 3 6 0 -0.549878 -0.911245 0.155358 4 1 0 -0.486863 -0.968836 1.245781 5 6 0 -1.260530 0.923224 -1.352231 6 1 0 -1.971830 1.657461 -1.700944 7 1 0 -0.326418 0.941240 -1.896256 8 6 0 0.183701 -1.703434 -0.627234 9 1 0 0.140729 -1.679694 -1.707249 10 1 0 0.875848 -2.438537 -0.243571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093769 0.000000 3 C 1.470762 2.164926 0.000000 4 H 2.164956 2.483634 1.093760 0.000000 5 C 1.333412 2.120681 2.478534 3.305771 0.000000 6 H 2.127039 2.497004 3.473623 4.217316 1.080117 7 H 2.129936 3.101525 2.773221 3.680561 1.081135 8 C 2.478554 3.305758 1.333473 2.120726 3.083952 9 H 2.773188 3.680483 2.129967 3.101545 2.977372 10 H 3.473636 4.217306 2.127078 2.497033 4.134571 6 7 8 9 10 6 H 0.000000 7 H 1.805132 0.000000 8 C 4.134584 2.977405 0.000000 9 H 3.949626 2.668940 1.081131 0.000000 10 H 5.197154 3.949645 1.080111 1.805158 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 -0.719420 0.543097 0.152412 2 1 0 -1.085061 1.469770 0.603978 3 6 0 0.719405 0.543131 -0.152426 4 1 0 1.085075 1.469833 -0.603890 5 6 0 -1.538570 -0.477736 -0.102308 6 1 0 -2.595922 -0.457805 0.117376 7 1 0 -1.213614 -1.404217 -0.554954 8 6 0 1.538586 -0.477751 0.102311 9 1 0 1.213590 -1.404209 0.554968 10 1 0 2.595925 -0.457819 -0.117411 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5182906 5.5934379 4.6169929 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359506197938 1.026303944174 0.288017207730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.050468468157 2.777463521219 1.141353585704 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 C3 Shell 3 SP 6 bf 6 - 9 1.359477746810 1.026369763640 -0.288043580586 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 10 - 10 2.050494256953 2.777581726459 -1.141186997480 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 C5 Shell 5 SP 6 bf 11 - 14 -2.907475764594 -0.902789318966 -0.193334064364 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 H6 Shell 6 S 6 bf 15 - 15 -4.905582344067 -0.865125647585 0.221808548595 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 16 - 16 -2.293397226887 -2.653586130008 -1.048710896630 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 C8 Shell 8 SP 6 bf 17 - 20 2.907506530975 -0.902819464889 0.193339229066 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 H9 Shell 9 S 6 bf 21 - 21 2.293352014507 -2.653569589155 1.048736752985 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 4.905587876136 -0.865153424684 -0.221873744250 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 70.6098454923 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 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\Butadiene_PM6_1.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=887893. 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) = 0.464522531609E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0035 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 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94202 -0.80281 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54481 -0.53675 -0.47187 -0.43498 -0.41328 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01945 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94202 -0.80281 -0.68313 -0.61421 1 1 C 1S 0.50846 -0.32398 -0.28401 -0.30964 0.00227 2 1PX 0.05417 0.22634 -0.23249 0.14592 0.29111 3 1PY -0.08922 0.10311 -0.23127 -0.13392 -0.30508 4 1PZ -0.03974 0.01370 -0.01215 -0.12971 -0.11806 5 2 H 1S 0.18140 -0.13795 -0.19870 -0.27757 -0.26568 6 3 C 1S 0.50837 0.32411 -0.28400 0.30966 0.00226 7 1PX -0.05422 0.22630 0.23249 0.14592 -0.29110 8 1PY -0.08919 -0.10311 -0.23127 0.13394 -0.30508 9 1PZ 0.03974 0.01371 0.01214 -0.12970 0.11803 10 4 H 1S 0.18136 0.13801 -0.19869 0.27759 -0.26568 11 5 C 1S 0.36784 -0.47755 0.37314 0.22774 -0.04127 12 1PX 0.11688 -0.02859 -0.10606 -0.12953 0.34811 13 1PY 0.10337 -0.09703 -0.13101 -0.29616 -0.14098 14 1PZ 0.02206 -0.02767 -0.01884 -0.11776 -0.09476 15 6 H 1S 0.12217 -0.21092 0.22888 0.17460 -0.25328 16 7 H 1S 0.14536 -0.17416 0.22754 0.26519 0.14759 17 8 C 1S 0.36773 0.47762 0.37317 -0.22773 -0.04127 18 1PX -0.11686 -0.02861 0.10606 -0.12952 -0.34809 19 1PY 0.10334 0.09704 -0.13100 0.29614 -0.14096 20 1PZ -0.02205 -0.02768 0.01883 -0.11775 0.09475 21 9 H 1S 0.14532 0.17419 0.22755 -0.26517 0.14758 22 10 H 1S 0.12213 0.21095 0.22889 -0.17459 -0.25327 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53675 -0.47187 -0.43498 -0.41328 1 1 C 1S 0.00867 0.05362 0.08176 -0.05075 -0.02546 2 1PX -0.31058 -0.04403 0.06047 -0.40062 0.08569 3 1PY -0.30636 -0.24110 0.20648 0.14843 -0.32706 4 1PZ -0.00028 -0.24797 0.25016 0.11144 0.38950 5 2 H 1S -0.11295 -0.17834 0.25730 0.23391 -0.14553 6 3 C 1S 0.00865 -0.05362 -0.08175 -0.05076 0.02548 7 1PX 0.31057 -0.04429 0.06038 0.40067 0.08545 8 1PY -0.30615 0.24138 -0.20654 0.14856 0.32694 9 1PZ 0.00006 -0.24796 0.25015 -0.11117 0.38948 10 4 H 1S -0.11277 0.17843 -0.25734 0.23393 0.14543 11 5 C 1S -0.01896 0.01247 -0.01536 0.00806 0.04586 12 1PX 0.15675 0.44831 0.19217 0.31087 0.14290 13 1PY 0.40261 0.07138 -0.38439 -0.11582 -0.06726 14 1PZ 0.16575 -0.15134 -0.08625 -0.12739 0.42748 15 6 H 1S -0.09538 -0.32543 -0.17141 -0.27262 -0.01828 16 7 H 1S -0.27093 0.09249 0.31053 0.21710 -0.04661 17 8 C 1S -0.01897 -0.01246 0.01536 0.00804 -0.04587 18 1PX -0.15638 0.44846 0.19224 -0.31074 0.14305 19 1PY 0.40256 -0.07170 0.38442 -0.11570 0.06726 20 1PZ -0.16588 -0.15120 -0.08632 0.12759 0.42731 21 9 H 1S -0.27100 -0.09229 -0.31059 0.21706 0.04650 22 10 H 1S -0.09512 0.32552 0.17148 -0.27256 0.01841 11 12 13 14 15 O V V V V Eigenvalues -- -0.35902 0.01945 0.06357 0.15998 0.19576 1 1 C 1S -0.00547 0.00905 0.00687 0.27188 -0.03609 2 1PX -0.07233 -0.08616 0.09156 0.57610 -0.04538 3 1PY 0.11080 0.16894 -0.21645 -0.02110 -0.35048 4 1PZ -0.41737 -0.41332 0.49303 -0.12153 -0.20149 5 2 H 1S -0.06063 0.04700 0.06018 0.05925 0.39834 6 3 C 1S -0.00548 -0.00904 0.00688 -0.27190 -0.03591 7 1PX 0.07234 -0.08617 -0.09151 0.57610 0.04533 8 1PY 0.11084 -0.16895 -0.21639 0.02109 -0.35049 9 1PZ 0.41749 -0.41343 -0.49297 -0.12149 0.20147 10 4 H 1S -0.06062 -0.04700 0.06017 -0.05919 0.39821 11 5 C 1S 0.02272 -0.02402 -0.03305 -0.00372 -0.08187 12 1PX -0.07057 0.07672 -0.10646 0.13602 -0.01768 13 1PY 0.23500 -0.23143 0.13230 -0.00096 -0.29741 14 1PZ -0.49353 0.48035 -0.40995 -0.03071 -0.09050 15 6 H 1S -0.01040 0.00734 0.01035 0.21664 0.08775 16 7 H 1S -0.00858 -0.00156 -0.00261 -0.09534 -0.25144 17 8 C 1S 0.02272 0.02402 -0.03306 0.00370 -0.08194 18 1PX 0.07061 0.07675 0.10646 0.13600 0.01773 19 1PY 0.23505 0.23146 0.13225 0.00093 -0.29744 20 1PZ 0.49362 0.48043 0.40986 -0.03072 0.09052 21 9 H 1S -0.00859 0.00157 -0.00260 0.09531 -0.25138 22 10 H 1S -0.01039 -0.00735 0.01034 -0.21660 0.08777 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.24498 -0.39054 -0.26700 -0.04253 -0.23212 2 1PX 0.04817 0.15142 0.17626 -0.22261 0.20493 3 1PY 0.29880 0.22483 0.14689 0.12023 0.03917 4 1PZ 0.07881 0.03266 0.04462 0.08835 -0.00866 5 2 H 1S -0.43693 0.15050 0.10897 -0.14965 0.18359 6 3 C 1S -0.24490 0.39149 -0.26582 0.04307 -0.23188 7 1PX 0.04824 0.15208 -0.17583 -0.22216 -0.20524 8 1PY -0.29895 -0.22522 0.14611 -0.12024 0.03896 9 1PZ 0.07884 0.03275 -0.04449 0.08828 0.00879 10 4 H 1S 0.43699 -0.15104 0.10863 0.14916 0.18373 11 5 C 1S -0.07940 0.19028 0.09254 -0.17775 0.40700 12 1PX -0.07963 0.22621 0.44287 0.37068 -0.11894 13 1PY 0.18265 0.36049 0.12731 -0.07890 0.09213 14 1PZ 0.10793 0.11603 -0.04454 -0.10414 0.05660 15 6 H 1S -0.04509 0.02325 0.34990 0.46001 -0.39231 16 7 H 1S 0.30253 0.13356 -0.13381 -0.08344 -0.15095 17 8 C 1S 0.07933 -0.19070 0.09203 0.17714 0.40738 18 1PX -0.07948 0.22755 -0.44215 0.37049 0.11965 19 1PY -0.18276 -0.36089 0.12611 0.07856 0.09205 20 1PZ 0.10795 0.11590 0.04494 -0.10397 -0.05671 21 9 H 1S -0.30253 -0.13304 -0.13438 0.08350 -0.15104 22 10 H 1S 0.04501 -0.02421 0.34976 -0.45939 -0.39320 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.17899 0.01333 2 1PX 0.11207 0.02106 3 1PY -0.15712 0.28331 4 1PZ -0.10949 0.08062 5 2 H 1S 0.27943 -0.20733 6 3 C 1S -0.17893 -0.01349 7 1PX -0.11219 0.02093 8 1PY -0.15714 -0.28328 9 1PZ 0.10950 0.08061 10 4 H 1S 0.27945 0.20745 11 5 C 1S -0.20187 0.37808 12 1PX -0.07819 0.06671 13 1PY 0.30180 -0.14902 14 1PZ 0.14623 -0.06877 15 6 H 1S 0.02487 -0.16878 16 7 H 1S 0.42510 -0.40846 17 8 C 1S -0.20173 -0.37794 18 1PX 0.07839 0.06672 19 1PY 0.30179 0.14914 20 1PZ -0.14627 -0.06881 21 9 H 1S 0.42507 0.40847 22 10 H 1S 0.02460 0.16867 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX -0.01169 0.97875 3 1PY 0.05836 -0.02665 1.03796 4 1PZ 0.02513 -0.00895 0.03118 0.99015 5 2 H 1S 0.56273 -0.27270 0.68020 0.32799 0.85877 6 3 C 1S 0.26148 0.46083 -0.02298 -0.10670 -0.02063 7 1PX -0.46082 -0.63700 0.02241 0.18322 0.02969 8 1PY -0.02300 -0.02244 0.09261 0.01958 0.01344 9 1PZ 0.10669 0.18322 -0.01958 0.18095 0.01624 10 4 H 1S -0.02063 -0.02969 0.01343 -0.01624 -0.00237 11 5 C 1S 0.32542 -0.30046 -0.39584 -0.09603 -0.00798 12 1PX 0.32357 -0.11407 -0.40509 0.05715 -0.00465 13 1PY 0.38957 -0.39590 -0.19067 -0.39990 -0.02166 14 1PZ 0.09266 0.05574 -0.40257 0.79926 -0.01317 15 6 H 1S -0.01424 -0.00119 0.00991 0.00282 -0.02233 16 7 H 1S 0.00429 0.01144 0.01450 0.00339 0.08891 17 8 C 1S -0.00453 -0.01081 0.00785 0.00459 0.03268 18 1PX 0.01839 0.02878 0.00177 -0.02119 -0.04105 19 1PY 0.00049 -0.00662 -0.01074 0.01215 0.00352 20 1PZ -0.01516 0.00264 -0.03011 -0.01014 -0.07040 21 9 H 1S -0.01914 -0.02847 0.00013 0.00393 0.00638 22 10 H 1S 0.05261 0.07808 -0.00600 -0.01772 -0.01134 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01169 0.97875 8 1PY 0.05836 0.02665 1.03796 9 1PZ -0.02514 -0.00895 -0.03117 0.99015 10 4 H 1S 0.56275 0.27271 0.68021 -0.32794 0.85877 11 5 C 1S -0.00453 0.01081 0.00785 -0.00459 0.03268 12 1PX -0.01839 0.02878 -0.00177 -0.02119 0.04105 13 1PY 0.00049 0.00662 -0.01073 -0.01215 0.00352 14 1PZ 0.01516 0.00263 0.03010 -0.01014 0.07039 15 6 H 1S 0.05261 -0.07809 -0.00600 0.01772 -0.01134 16 7 H 1S -0.01915 0.02847 0.00013 -0.00393 0.00638 17 8 C 1S 0.32540 0.30045 -0.39582 0.09604 -0.00798 18 1PX -0.32357 -0.11409 0.40509 0.05717 0.00466 19 1PY 0.38955 0.39590 -0.19071 0.39991 -0.02166 20 1PZ -0.09268 0.05571 0.40255 0.79928 0.01317 21 9 H 1S 0.00428 -0.01144 0.01450 -0.00339 0.08889 22 10 H 1S -0.01424 0.00119 0.00991 -0.00283 -0.02232 11 12 13 14 15 11 5 C 1S 1.11919 12 1PX -0.03935 1.09642 13 1PY -0.05133 -0.04585 1.06591 14 1PZ -0.00990 -0.02899 0.02955 1.04961 15 6 H 1S 0.55679 -0.79032 0.04345 0.17586 0.85116 16 7 H 1S 0.55356 0.26993 -0.68620 -0.34102 -0.00047 17 8 C 1S -0.01058 -0.01277 0.01822 -0.03166 0.00386 18 1PX 0.01277 0.00770 0.00470 -0.00005 -0.00206 19 1PY 0.01822 -0.00470 0.04779 -0.09508 -0.00701 20 1PZ 0.03166 -0.00005 0.09508 -0.13912 -0.01001 21 9 H 1S 0.00229 0.00957 -0.00111 0.00727 -0.00279 22 10 H 1S 0.00386 0.00206 -0.00701 0.01001 0.00861 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11921 18 1PX -0.00957 0.03935 1.09641 19 1PY -0.00111 -0.05133 0.04586 1.06591 20 1PZ -0.00728 0.00990 -0.02898 -0.02954 1.04960 21 9 H 1S 0.01499 0.55357 -0.26996 -0.68619 0.34101 22 10 H 1S -0.00279 0.55680 0.79031 0.04345 -0.17587 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00048 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99015 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 3 C 1S 1.10586 7 1PX 0.00000 0.97875 8 1PY 0.00000 0.00000 1.03796 9 1PZ 0.00000 0.00000 0.00000 0.99015 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 5 C 1S 1.11919 12 1PX 0.00000 1.09642 13 1PY 0.00000 0.00000 1.06591 14 1PZ 0.00000 0.00000 0.00000 1.04961 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 H 1S 0.84622 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09641 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04960 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03796 4 1PZ 0.99015 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97875 8 1PY 1.03796 9 1PZ 0.99015 10 4 H 1S 0.85877 11 5 C 1S 1.11919 12 1PX 1.09642 13 1PY 1.06591 14 1PZ 1.04961 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11921 18 1PX 1.09641 19 1PY 1.06591 20 1PZ 1.04960 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858767 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112723 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858767 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331135 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851159 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846218 0.000000 0.000000 0.000000 8 C 0.000000 4.331127 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.112720 2 H 0.141233 3 C -0.112723 4 H 0.141233 5 C -0.331135 6 H 0.148841 7 H 0.153782 8 C -0.331127 9 H 0.153779 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028513 3 C 0.028510 5 C -0.028512 8 C -0.028511 APT charges: 1 1 C -0.085363 2 H 0.149121 3 C -0.085380 4 H 0.149127 5 C -0.427462 6 H 0.195529 7 H 0.168169 8 C -0.427451 9 H 0.168166 10 H 0.195526 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063758 3 C 0.063747 5 C -0.063764 8 C -0.063759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0001 Tot= 0.1429 N-N= 7.060984549231D+01 E-N=-1.143401546222D+02 KE=-1.311228594125D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034298 -1.013609 2 O -0.942015 -0.919944 3 O -0.802814 -0.789232 4 O -0.683130 -0.673587 5 O -0.614209 -0.577693 6 O -0.544806 -0.475370 7 O -0.536747 -0.498324 8 O -0.471875 -0.460889 9 O -0.434983 -0.423347 10 O -0.413280 -0.383708 11 O -0.359015 -0.340440 12 V 0.019452 -0.241441 13 V 0.063569 -0.213490 14 V 0.159983 -0.164497 15 V 0.195755 -0.190131 16 V 0.210836 -0.215626 17 V 0.214457 -0.145284 18 V 0.217530 -0.160810 19 V 0.232870 -0.178394 20 V 0.233340 -0.205514 21 V 0.235903 -0.192335 22 V 0.242620 -0.195022 Total kinetic energy from orbitals=-1.311228594125D+01 Exact polarizability: 50.207 -0.001 36.597 3.207 0.000 11.235 Approx polarizability: 30.370 -0.001 29.162 1.597 0.000 7.194 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 --- -3.2760 -0.3072 -0.0818 0.2864 2.1617 5.3769 Low frequencies --- 77.7742 281.9757 431.2455 Diagonal vibrational polarizability: 1.8279207 3.0003051 5.6191184 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 -- 77.7726 281.9757 431.2455 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1993 0.7324 7.4243 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.11 0.02 0.08 0.08 -0.05 0.07 0.07 2 1 0.15 -0.17 0.44 -0.03 -0.04 0.25 -0.12 0.16 -0.20 3 6 -0.02 -0.06 -0.11 -0.02 0.08 -0.08 -0.05 -0.07 0.07 4 1 -0.15 -0.17 -0.44 0.03 -0.04 -0.25 -0.12 -0.16 -0.20 5 6 -0.07 0.06 -0.08 0.20 -0.05 -0.02 0.04 0.02 -0.04 6 1 -0.04 0.05 0.07 0.22 -0.35 0.07 -0.04 0.02 -0.49 7 1 -0.17 0.18 -0.39 0.38 0.11 -0.22 0.27 -0.07 0.29 8 6 0.07 0.06 0.08 -0.20 -0.05 0.02 0.04 -0.02 -0.04 9 1 0.17 0.18 0.39 -0.38 0.11 0.22 0.27 0.07 0.29 10 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 -0.04 -0.02 -0.49 4 5 6 A A A Frequencies -- 601.7495 675.1756 915.4030 Red. masses -- 1.7105 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8426 0.5709 5.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 2 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 3 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 4 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 5 6 0.05 0.03 0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 6 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 7 1 0.26 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 8 6 0.05 -0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 0.03 9 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 10 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.3110 972.9265 1038.6857 Red. masses -- 1.1660 1.3853 1.5462 Frc consts -- 0.6010 0.7726 0.9829 IR Inten -- 28.9641 4.8057 38.7568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 2 1 0.20 -0.19 0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 3 6 -0.01 -0.02 -0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 4 1 0.20 0.19 0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 5 6 -0.01 0.00 0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 6 1 -0.06 -0.03 -0.23 -0.03 0.02 -0.08 0.12 0.42 0.20 7 1 0.15 -0.05 0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 8 6 -0.01 0.00 0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 9 1 0.15 0.05 0.22 0.00 -0.10 -0.20 -0.34 0.20 0.09 10 1 -0.06 0.03 -0.23 0.03 0.02 0.08 0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1584 1046.8497 1136.8903 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.1330 134.7622 0.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 2 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 3 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 4 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 5 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 6 1 -0.09 0.18 -0.43 0.08 -0.21 0.42 0.04 -0.04 0.01 7 1 -0.09 0.19 -0.46 0.13 -0.18 0.46 0.27 0.12 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.20 0.46 0.13 0.17 0.46 -0.27 0.12 0.00 10 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3530 1285.9403 1328.6343 Red. masses -- 1.1427 1.3860 1.0874 Frc consts -- 1.0677 1.3504 1.1309 IR Inten -- 0.3131 0.2111 10.9250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 3 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 4 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 5 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 6 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 7 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 10 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.5161 1778.3391 1789.4506 Red. masses -- 1.2727 8.4048 9.0942 Frc consts -- 1.3677 15.6606 17.1575 IR Inten -- 24.4631 2.3409 0.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.26 0.33 0.07 0.38 0.29 0.05 2 1 -0.09 -0.06 0.00 -0.23 0.06 0.10 0.01 0.20 0.09 3 6 -0.08 0.00 0.02 0.27 -0.33 0.07 -0.37 0.28 -0.05 4 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 -0.01 0.20 -0.09 5 6 0.03 0.06 0.02 -0.24 -0.29 -0.07 -0.24 -0.29 -0.07 6 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 -0.19 -0.01 0.02 7 1 -0.42 -0.12 0.04 0.11 -0.16 -0.10 0.11 -0.18 -0.08 8 6 -0.03 0.06 -0.02 -0.24 0.30 -0.07 0.24 -0.28 0.07 9 1 0.42 -0.12 -0.04 0.11 0.17 -0.10 -0.10 -0.17 0.08 10 1 0.02 -0.49 0.20 -0.20 -0.03 0.08 0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5824 2723.6175 2746.5735 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7145 4.7346 4.8129 IR Inten -- 34.3677 0.0504 73.6851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 2 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 3 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 4 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 5 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 6 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 7 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.11 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 10 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.6320 2784.5693 2790.6020 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8380 IR Inten -- 128.3367 140.9537 74.7248 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 0.26 0.01 -0.04 -0.02 0.00 0.02 0.01 3 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 0.53 -0.26 0.01 0.04 -0.02 0.00 0.02 -0.01 5 6 0.03 -0.02 -0.01 0.03 0.04 0.01 -0.03 -0.04 -0.01 6 1 -0.24 -0.01 0.05 -0.49 0.01 0.10 0.49 -0.01 -0.10 7 1 -0.05 0.20 0.09 0.15 -0.42 -0.21 -0.15 0.43 0.21 8 6 -0.03 -0.02 0.01 0.03 -0.04 0.01 0.03 -0.04 0.01 9 1 0.05 0.20 -0.09 0.15 0.42 -0.21 0.15 0.43 -0.21 10 1 0.24 -0.01 -0.05 -0.49 -0.01 0.10 -0.49 -0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87010 322.65330 390.89105 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03271 0.26844 0.22158 Rotational constants (GHZ): 21.51829 5.59344 4.61699 Zero-point vibrational energy 206182.1 (Joules/Mol) 49.27870 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.90 405.70 620.47 865.78 971.43 (Kelvin) 1317.06 1345.70 1399.82 1494.44 1503.75 1506.18 1635.73 1811.93 1850.18 1911.61 1943.09 2558.63 2574.62 3915.75 3918.67 3951.70 3960.42 4006.37 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051311 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.625 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.207 7.867 Vibration 1 0.599 1.964 3.946 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250368D-23 -23.601421 -54.344280 Total V=0 0.331189D+13 12.520075 28.828539 Vib (Bot) 0.435433D-35 -35.361079 -81.421893 Vib (Bot) 1 0.264892D+01 0.423069 0.974153 Vib (Bot) 2 0.681126D+00 -0.166773 -0.384008 Vib (Bot) 3 0.403643D+00 -0.394002 -0.907224 Vib (Bot) 4 0.247696D+00 -0.606081 -1.395553 Vib (V=0) 0.575993D+01 0.760417 1.750926 Vib (V=0) 1 0.319570D+01 0.504566 1.161806 Vib (V=0) 2 0.134495D+01 0.128705 0.296353 Vib (V=0) 3 0.114259D+01 0.057892 0.133302 Vib (V=0) 4 0.105799D+01 0.024482 0.056371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368168D+05 4.566046 10.513709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021347 -0.000013347 0.000000576 2 1 -0.000002859 0.000007656 0.000006429 3 6 0.000052371 -0.000040226 -0.000034025 4 1 -0.000000754 -0.000004058 0.000004720 5 6 0.000007876 0.000006899 -0.000010926 6 1 -0.000000862 0.000000308 -0.000002970 7 1 0.000002645 0.000001946 0.000001909 8 6 -0.000037267 0.000044098 0.000036497 9 1 -0.000000385 -0.000001740 -0.000000327 10 1 0.000000582 -0.000001536 -0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052371 RMS 0.000019346 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064767 RMS 0.000012763 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13353 0.14006 Eigenvalues --- 0.26894 0.26927 0.27509 0.27647 0.28096 Eigenvalues --- 0.28164 0.42691 0.77712 0.78875 Angle between quadratic step and forces= 83.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055165 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06692 0.00001 0.00000 0.00000 0.00000 2.06692 R2 2.77934 0.00001 0.00000 0.00004 0.00004 2.77938 R3 2.51978 0.00002 0.00000 0.00003 0.00003 2.51982 R4 2.06691 0.00000 0.00000 0.00002 0.00002 2.06692 R5 2.51990 -0.00006 0.00000 -0.00008 -0.00008 2.51982 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04111 0.00000 0.00000 0.00001 0.00001 2.04113 A1 1.99609 0.00001 0.00000 0.00009 0.00009 1.99617 A2 2.12013 0.00000 0.00000 0.00000 0.00000 2.12013 A3 2.16689 -0.00002 0.00000 -0.00009 -0.00009 2.16680 A4 1.99614 0.00001 0.00000 0.00003 0.00003 1.99617 A5 2.16684 -0.00001 0.00000 -0.00004 -0.00004 2.16680 A6 2.12013 0.00000 0.00000 0.00001 0.00001 2.12013 A7 2.15124 0.00000 0.00000 0.00001 0.00001 2.15126 A8 2.15483 0.00000 0.00000 -0.00001 -0.00001 2.15483 A9 1.97708 0.00000 0.00000 -0.00001 -0.00001 1.97708 A10 2.15480 0.00000 0.00000 0.00003 0.00003 2.15483 A11 2.15122 0.00000 0.00000 0.00004 0.00004 2.15126 A12 1.97714 0.00000 0.00000 -0.00007 -0.00007 1.97708 D1 -0.75215 0.00000 0.00000 0.00114 0.00114 -0.75101 D2 2.37601 0.00000 0.00000 0.00109 0.00109 2.37710 D3 2.37610 0.00000 0.00000 0.00100 0.00100 2.37710 D4 -0.77892 0.00000 0.00000 0.00094 0.00094 -0.77798 D5 -0.00151 0.00000 0.00000 -0.00023 -0.00023 -0.00174 D6 3.13227 0.00000 0.00000 -0.00023 -0.00023 3.13203 D7 -3.12886 0.00000 0.00000 -0.00007 -0.00007 -3.12893 D8 0.00492 0.00000 0.00000 -0.00008 -0.00008 0.00484 D9 0.00488 0.00000 0.00000 -0.00004 -0.00004 0.00484 D10 -3.12892 0.00000 0.00000 -0.00001 -0.00001 -3.12893 D11 3.13214 0.00000 0.00000 -0.00010 -0.00010 3.13203 D12 -0.00167 0.00000 0.00000 -0.00007 -0.00007 -0.00174 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-8.996557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3335 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3674 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4747 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.1534 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3705 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.1505 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.4744 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.2572 -DE/DX = 0.0 ! ! A8 A(1,5,7) 123.4629 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2786 -DE/DX = 0.0 ! ! A10 A(3,8,9) 123.4608 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.256 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2819 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0953 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 136.1355 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 136.1407 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -44.6286 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.0866 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 179.4656 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -179.2705 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 0.2817 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 0.2798 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) -179.2741 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 179.4582 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) -0.0956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RPM6|ZDO|C4H6|TTY115|23-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.5089179496,0.0850881115,-0.3453450793|H,-2.46 33696123,0.1008557196,0.1886055883|C,-0.5498779732,-0.9112453314,0.155 3582382|H,-0.4868634911,-0.96883555,1.245781372|C,-1.2605304583,0.9232 237955,-1.3522313688|H,-1.9718304923,1.6574608158,-1.7009444141|H,-0.3 264179145,0.9412396202,-1.8962558419|C,0.1837005441,-1.7034344839,-0.6 272337386|H,0.140729269,-1.6796935961,-1.7072492702|H,0.8758480882,-2. 4385368211,-0.2435710857||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464 523|RMSD=1.007e-009|RMSF=1.935e-005|ZeroPoint=0.0785306|Thermal=0.0834 478|Dipole=-0.027061,-0.001267,0.0492607|DipoleDeriv=-0.0888763,-0.091 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THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. 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 Oct 23 12:55:51 2017.