Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8500. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS_Butadiene .chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28505 0.66579 -0.29475 C -1.2189 -0.77363 -0.29339 C -0.35994 -1.4414 0.51675 C -0.49311 1.41176 0.51476 H -1.8788 1.1308 -1.08206 H -1.76741 -1.29299 -1.07933 H -0.20009 -2.50768 0.426 H -0.4303 2.48766 0.42129 H -0.0773 1.03758 1.44422 H 0.01448 -1.02945 1.44816 The following ModRedundant input section has been read: X 8 F X 9 F X 4 F X 1 F X 5 F X 2 F X 6 F X 3 F X 10 F X 7 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) -1.2851 Frozen ! ! Y1 R(1,-2) 0.6658 Frozen ! ! Z1 R(1,-3) -0.2947 Frozen ! ! X2 R(2,-1) -1.2189 Frozen ! ! Y2 R(2,-2) -0.7736 Frozen ! ! Z2 R(2,-3) -0.2934 Frozen ! ! X3 R(3,-1) -0.3599 Frozen ! ! Y3 R(3,-2) -1.4414 Frozen ! ! Z3 R(3,-3) 0.5168 Frozen ! ! X4 R(4,-1) -0.4931 Frozen ! ! Y4 R(4,-2) 1.4118 Frozen ! ! Z4 R(4,-3) 0.5148 Frozen ! ! X5 R(5,-1) -1.8788 Frozen ! ! Y5 R(5,-2) 1.1308 Frozen ! ! Z5 R(5,-3) -1.0821 Frozen ! ! X6 R(6,-1) -1.7674 Frozen ! ! Y6 R(6,-2) -1.293 Frozen ! ! Z6 R(6,-3) -1.0793 Frozen ! ! X7 R(7,-1) -0.2001 Frozen ! ! Y7 R(7,-2) -2.5077 Frozen ! ! Z7 R(7,-3) 0.426 Frozen ! ! X8 R(8,-1) -0.4303 Frozen ! ! Y8 R(8,-2) 2.4877 Frozen ! ! Z8 R(8,-3) 0.4213 Frozen ! ! X9 R(9,-1) -0.0773 Frozen ! ! Y9 R(9,-2) 1.0376 Frozen ! ! Z9 R(9,-3) 1.4442 Frozen ! ! X10 R(10,-1) 0.0145 Frozen ! ! Y10 R(10,-2) -1.0295 Frozen ! ! Z10 R(10,-3) 1.4482 Frozen ! ! R1 R(1,2) 1.4409 estimate D2E/DX2 ! ! R2 R(1,4) 1.3561 estimate D2E/DX2 ! ! R3 R(1,5) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.3565 estimate D2E/DX2 ! ! R5 R(2,6) 1.0901 estimate D2E/DX2 ! ! R6 R(3,7) 1.082 estimate D2E/DX2 ! ! R7 R(3,10) 1.0851 estimate D2E/DX2 ! ! R8 R(4,8) 1.0818 estimate D2E/DX2 ! ! R9 R(4,9) 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.476 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.8563 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.9638 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.426 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.8821 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.9759 estimate D2E/DX2 ! ! A7 A(2,3,7) 121.9097 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.9741 estimate D2E/DX2 ! ! A9 A(7,3,10) 113.2749 estimate D2E/DX2 ! ! A10 A(1,4,8) 121.9675 estimate D2E/DX2 ! ! A11 A(1,4,9) 123.0632 estimate D2E/DX2 ! ! A12 A(8,4,9) 113.2551 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0948 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -170.4882 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 170.3773 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0161 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 170.9388 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -24.9919 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.8555 estimate D2E/DX2 ! ! D8 D(5,1,4,9) 164.9247 estimate D2E/DX2 ! ! D9 D(1,2,3,7) -171.0415 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 25.4546 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -1.0391 estimate D2E/DX2 ! ! D12 D(6,2,3,10) -164.5431 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285052 0.665790 -0.294746 2 6 0 -1.218895 -0.773628 -0.293389 3 6 0 -0.359943 -1.441399 0.516754 4 6 0 -0.493107 1.411764 0.514757 5 1 0 -1.878796 1.130800 -1.082059 6 1 0 -1.767410 -1.292994 -1.079328 7 1 0 -0.200091 -2.507678 0.426001 8 1 0 -0.430302 2.487664 0.421294 9 1 0 -0.077299 1.037583 1.444222 10 1 0 0.014478 -1.029453 1.448158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440938 0.000000 3 C 2.440206 1.356484 0.000000 4 C 1.356079 2.440452 2.856270 0.000000 5 H 1.090242 2.164328 3.388115 2.132814 0.000000 6 H 2.164503 1.090096 2.133182 3.388314 2.426354 7 H 3.430381 2.135981 1.082007 3.931382 4.281450 8 H 2.136009 3.430550 3.930852 1.081777 2.489836 9 H 2.149630 2.757357 2.661848 1.084810 3.104219 10 H 2.756872 2.149335 1.085082 2.662409 3.827947 6 7 8 9 10 6 H 0.000000 7 H 2.489571 0.000000 8 H 4.281717 5.000646 0.000000 9 H 3.828364 3.690627 1.809345 0.000000 10 H 3.103669 1.809971 3.690852 2.069076 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 0.720379 0.614611 0.046043 2 6 0 -0.720559 0.614779 0.046457 3 6 0 -1.427989 -0.538483 -0.051405 4 6 0 1.428281 -0.538019 -0.050238 5 1 0 1.212990 1.583846 -0.034856 6 1 0 -1.213363 1.583802 -0.033856 7 1 0 -2.500438 -0.541162 -0.194879 8 1 0 2.500208 -0.541345 -0.195846 9 1 0 1.034503 -1.501655 0.254979 10 1 0 -1.034568 -1.500813 0.259313 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0554299 6.3616713 4.7973631 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 71.0210709919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.574803271337E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.03930 -0.92658 -0.81128 -0.67364 -0.62138 Alpha occ. eigenvalues -- -0.55056 -0.51142 -0.45774 -0.45182 -0.42889 Alpha occ. eigenvalues -- -0.34201 Alpha virt. eigenvalues -- 0.00566 0.06973 0.16787 0.18920 0.21257 Alpha virt. eigenvalues -- 0.21286 0.21554 0.22804 0.23314 0.23319 Alpha virt. eigenvalues -- 0.24429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117527 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.117492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.318253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.318240 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860645 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860670 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.855875 0.000000 0.000000 0.000000 8 H 0.000000 0.855818 0.000000 0.000000 9 H 0.000000 0.000000 0.847769 0.000000 10 H 0.000000 0.000000 0.000000 0.847709 Mulliken charges: 1 1 C -0.117527 2 C -0.117492 3 C -0.318253 4 C -0.318240 5 H 0.139355 6 H 0.139330 7 H 0.144125 8 H 0.144182 9 H 0.152231 10 H 0.152291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021827 2 C 0.021837 3 C -0.021837 4 C -0.021828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0787 Z= 0.2414 Tot= 0.2539 N-N= 7.102107099189D+01 E-N=-1.151958265678D+02 KE=-1.310212105595D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019698893 0.026183825 0.009354804 2 6 0.022560871 -0.024290305 0.009538241 3 6 -0.032094921 -0.003758083 -0.000107533 4 6 -0.031432377 0.000778230 -0.000298681 5 1 0.000210545 0.000341242 -0.000754051 6 1 0.000263909 -0.000326035 -0.000814407 7 1 0.002015721 0.001614109 -0.000712215 8 1 0.001963116 -0.001290502 -0.000658898 9 1 0.008338643 -0.001019570 -0.007670100 10 1 0.008475600 0.001767088 -0.007877161 ------------------------------------------------------------------- Cartesian Forces: Max 0.032094921 RMS 0.012470175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012807327 RMS 0.004334038 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.42840 0.00502 0.00000 0.00000 0.00000 -2.42840 Y1 1.25816 0.00662 0.00000 0.00000 0.00000 1.25816 Z1 -0.55699 0.00427 0.00000 0.00000 0.00000 -0.55699 X2 -2.30338 0.00566 0.00000 0.00000 0.00000 -2.30338 Y2 -1.46195 -0.00615 0.00000 0.00000 0.00000 -1.46195 Z2 -0.55442 0.00435 0.00000 0.00000 0.00000 -0.55442 X3 -0.68019 -0.00719 0.00000 0.00000 0.00000 -0.68019 Y3 -2.72385 -0.00293 0.00000 0.00000 0.00000 -2.72385 Z3 0.97652 -0.00082 0.00000 0.00000 0.00000 0.97652 X4 -0.93184 -0.00721 0.00000 0.00000 0.00000 -0.93184 Y4 2.66785 0.00227 0.00000 0.00000 0.00000 2.66785 Z4 0.97275 -0.00084 0.00000 0.00000 0.00000 0.97275 X5 -3.55041 0.00235 0.00000 0.00000 0.00000 -3.55041 Y5 2.13690 0.00188 0.00000 0.00000 0.00000 2.13690 Z5 -2.04480 0.00101 0.00000 0.00000 0.00000 -2.04480 X6 -3.33992 0.00254 0.00000 0.00000 0.00000 -3.33992 Y6 -2.44340 -0.00168 0.00000 0.00000 0.00000 -2.44340 Z6 -2.03963 0.00103 0.00000 0.00000 0.00000 -2.03963 X7 -0.37812 -0.00192 0.00000 0.00000 0.00000 -0.37812 Y7 -4.73882 -0.00062 0.00000 0.00000 0.00000 -4.73882 Z7 0.80503 0.00000 0.00000 0.00000 0.00000 0.80503 X8 -0.81315 -0.00201 0.00000 0.00000 0.00000 -0.81315 Y8 4.70100 0.00052 0.00000 0.00000 0.00000 4.70100 Z8 0.79613 0.00001 0.00000 0.00000 0.00000 0.79613 X9 -0.14607 0.00129 0.00000 0.00000 0.00000 -0.14607 Y9 1.96075 0.00093 0.00000 0.00000 0.00000 1.96075 Z9 2.72918 -0.00446 0.00000 0.00000 0.00000 2.72918 X10 0.02736 0.00147 0.00000 0.00000 0.00000 0.02736 Y10 -1.94538 -0.00085 0.00000 0.00000 0.00000 -1.94538 Z10 2.73662 -0.00456 0.00000 0.00000 0.00000 2.73662 R1 2.72298 0.01279 0.00000 0.00000 0.00000 2.72298 R2 2.56262 -0.01259 0.00000 0.00000 0.00000 2.56262 R3 2.06026 0.00178 0.00000 0.00000 0.00000 2.06026 R4 2.56338 -0.01281 0.00000 0.00000 0.00000 2.56338 R5 2.05998 0.00183 0.00000 0.00000 0.00000 2.05998 R6 2.04470 -0.00156 0.00000 0.00000 0.00000 2.04470 R7 2.05051 0.00056 0.00000 0.00000 0.00000 2.05051 R8 2.04426 -0.00151 0.00000 0.00000 0.00000 2.04426 R9 2.04999 0.00062 0.00000 0.00000 0.00000 2.04999 A1 2.12016 0.00125 0.00000 0.00000 0.00000 2.12016 A2 2.03953 -0.00291 0.00000 0.00000 0.00000 2.03953 A3 2.11122 0.00202 0.00000 0.00000 0.00000 2.11122 A4 2.11928 0.00134 0.00000 0.00000 0.00000 2.11928 A5 2.03998 -0.00300 0.00000 0.00000 0.00000 2.03998 A6 2.11143 0.00202 0.00000 0.00000 0.00000 2.11143 A7 2.12773 0.00300 0.00000 0.00000 0.00000 2.12773 A8 2.14630 0.00080 0.00000 0.00000 0.00000 2.14630 A9 1.97702 -0.00136 0.00000 0.00000 0.00000 1.97702 A10 2.12874 0.00290 0.00000 0.00000 0.00000 2.12874 A11 2.14786 0.00068 0.00000 0.00000 0.00000 2.14786 A12 1.97667 -0.00130 0.00000 0.00000 0.00000 1.97667 D1 -0.00165 0.00005 0.00000 0.00000 0.00000 -0.00165 D2 -2.97558 -0.00253 0.00000 0.00000 0.00000 -2.97558 D3 2.97365 0.00259 0.00000 0.00000 0.00000 2.97365 D4 -0.00028 0.00001 0.00000 0.00000 0.00000 -0.00028 D5 2.98345 -0.00218 0.00000 0.00000 0.00000 2.98345 D6 -0.43619 0.00802 0.00000 0.00000 0.00000 -0.43619 D7 0.01493 -0.00436 0.00000 0.00000 0.00000 0.01493 D8 2.87848 0.00584 0.00000 0.00000 0.00000 2.87848 D9 -2.98524 0.00231 0.00000 0.00000 0.00000 -2.98524 D10 0.44427 -0.00822 0.00000 0.00000 0.00000 0.44427 D11 -0.01814 0.00452 0.00000 0.00000 0.00000 -0.01814 D12 -2.87182 -0.00601 0.00000 0.00000 0.00000 -2.87182 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.014042D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) -1.2851 -DE/DX = 0.005 ! ! Y1 R(1,-2) 0.6658 -DE/DX = 0.0066 ! ! Z1 R(1,-3) -0.2947 -DE/DX = 0.0043 ! ! X2 R(2,-1) -1.2189 -DE/DX = 0.0057 ! ! Y2 R(2,-2) -0.7736 -DE/DX = -0.0062 ! ! Z2 R(2,-3) -0.2934 -DE/DX = 0.0044 ! ! X3 R(3,-1) -0.3599 -DE/DX = -0.0072 ! ! Y3 R(3,-2) -1.4414 -DE/DX = -0.0029 ! ! Z3 R(3,-3) 0.5168 -DE/DX = -0.0008 ! ! X4 R(4,-1) -0.4931 -DE/DX = -0.0072 ! ! Y4 R(4,-2) 1.4118 -DE/DX = 0.0023 ! ! Z4 R(4,-3) 0.5148 -DE/DX = -0.0008 ! ! X5 R(5,-1) -1.8788 -DE/DX = 0.0024 ! ! Y5 R(5,-2) 1.1308 -DE/DX = 0.0019 ! ! Z5 R(5,-3) -1.0821 -DE/DX = 0.001 ! ! X6 R(6,-1) -1.7674 -DE/DX = 0.0025 ! ! Y6 R(6,-2) -1.293 -DE/DX = -0.0017 ! ! Z6 R(6,-3) -1.0793 -DE/DX = 0.001 ! ! X7 R(7,-1) -0.2001 -DE/DX = -0.0019 ! ! Y7 R(7,-2) -2.5077 -DE/DX = -0.0006 ! ! Z7 R(7,-3) 0.426 -DE/DX = 0.0 ! ! X8 R(8,-1) -0.4303 -DE/DX = -0.002 ! ! Y8 R(8,-2) 2.4877 -DE/DX = 0.0005 ! ! Z8 R(8,-3) 0.4213 -DE/DX = 0.0 ! ! X9 R(9,-1) -0.0773 -DE/DX = 0.0013 ! ! Y9 R(9,-2) 1.0376 -DE/DX = 0.0009 ! ! Z9 R(9,-3) 1.4442 -DE/DX = -0.0045 ! ! X10 R(10,-1) 0.0145 -DE/DX = 0.0015 ! ! Y10 R(10,-2) -1.0295 -DE/DX = -0.0008 ! ! Z10 R(10,-3) 1.4482 -DE/DX = -0.0046 ! ! R1 R(1,2) 1.4409 -DE/DX = 0.0128 ! ! R2 R(1,4) 1.3561 -DE/DX = -0.0126 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0018 ! ! R4 R(2,3) 1.3565 -DE/DX = -0.0128 ! ! R5 R(2,6) 1.0901 -DE/DX = 0.0018 ! ! R6 R(3,7) 1.082 -DE/DX = -0.0016 ! ! R7 R(3,10) 1.0851 -DE/DX = 0.0006 ! ! R8 R(4,8) 1.0818 -DE/DX = -0.0015 ! ! R9 R(4,9) 1.0848 -DE/DX = 0.0006 ! ! A1 A(2,1,4) 121.476 -DE/DX = 0.0012 ! ! A2 A(2,1,5) 116.8563 -DE/DX = -0.0029 ! ! A3 A(4,1,5) 120.9638 -DE/DX = 0.002 ! ! A4 A(1,2,3) 121.426 -DE/DX = 0.0013 ! ! A5 A(1,2,6) 116.8821 -DE/DX = -0.003 ! ! A6 A(3,2,6) 120.9759 -DE/DX = 0.002 ! ! A7 A(2,3,7) 121.9097 -DE/DX = 0.003 ! ! A8 A(2,3,10) 122.9741 -DE/DX = 0.0008 ! ! A9 A(7,3,10) 113.2749 -DE/DX = -0.0014 ! ! A10 A(1,4,8) 121.9675 -DE/DX = 0.0029 ! ! A11 A(1,4,9) 123.0632 -DE/DX = 0.0007 ! ! A12 A(8,4,9) 113.2551 -DE/DX = -0.0013 ! ! D1 D(4,1,2,3) -0.0948 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.4882 -DE/DX = -0.0025 ! ! D3 D(5,1,2,3) 170.3773 -DE/DX = 0.0026 ! ! D4 D(5,1,2,6) -0.0161 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 170.9388 -DE/DX = -0.0022 ! ! D6 D(2,1,4,9) -24.9919 -DE/DX = 0.008 ! ! D7 D(5,1,4,8) 0.8555 -DE/DX = -0.0044 ! ! D8 D(5,1,4,9) 164.9247 -DE/DX = 0.0058 ! ! D9 D(1,2,3,7) -171.0415 -DE/DX = 0.0023 ! ! D10 D(1,2,3,10) 25.4546 -DE/DX = -0.0082 ! ! D11 D(6,2,3,7) -1.0391 -DE/DX = 0.0045 ! ! D12 D(6,2,3,10) -164.5431 -DE/DX = -0.006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285052 0.665790 -0.294746 2 6 0 -1.218895 -0.773628 -0.293389 3 6 0 -0.359943 -1.441399 0.516754 4 6 0 -0.493107 1.411764 0.514757 5 1 0 -1.878796 1.130800 -1.082059 6 1 0 -1.767410 -1.292994 -1.079328 7 1 0 -0.200091 -2.507678 0.426001 8 1 0 -0.430302 2.487664 0.421294 9 1 0 -0.077299 1.037583 1.444222 10 1 0 0.014478 -1.029453 1.448158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440938 0.000000 3 C 2.440206 1.356484 0.000000 4 C 1.356079 2.440452 2.856270 0.000000 5 H 1.090242 2.164328 3.388115 2.132814 0.000000 6 H 2.164503 1.090096 2.133182 3.388314 2.426354 7 H 3.430381 2.135981 1.082007 3.931382 4.281450 8 H 2.136009 3.430550 3.930852 1.081777 2.489836 9 H 2.149630 2.757357 2.661848 1.084810 3.104219 10 H 2.756872 2.149335 1.085082 2.662409 3.827947 6 7 8 9 10 6 H 0.000000 7 H 2.489571 0.000000 8 H 4.281717 5.000646 0.000000 9 H 3.828364 3.690627 1.809345 0.000000 10 H 3.103669 1.809971 3.690852 2.069076 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 0.720379 0.614611 0.046043 2 6 0 -0.720559 0.614779 0.046457 3 6 0 -1.427989 -0.538483 -0.051405 4 6 0 1.428281 -0.538019 -0.050238 5 1 0 1.212990 1.583846 -0.034856 6 1 0 -1.213363 1.583802 -0.033856 7 1 0 -2.500438 -0.541162 -0.194879 8 1 0 2.500208 -0.541345 -0.195846 9 1 0 1.034503 -1.501655 0.254979 10 1 0 -1.034568 -1.500813 0.259313 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0554299 6.3616713 4.7973631 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C4H6|AMS1015|05-Feb-2018| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.285052,0.66579,-0.294746|C,-1.218895 ,-0.773628,-0.293389|C,-0.359943,-1.441399,0.516754|C,-0.493107,1.4117 64,0.514757|H,-1.878796,1.1308,-1.082059|H,-1.76741,-1.292994,-1.07932 8|H,-0.200091,-2.507678,0.426001|H,-0.430302,2.487664,0.421294|H,-0.07 7299,1.037583,1.444222|H,0.014478,-1.029453,1.448158||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0574803|RMSD=8.467e-009|RMSF=1.247e-002|Dipole =-0.0920405,-0.0044735,0.0385898|PG=C01 [X(C4H6)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:43:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS_Butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.285052,0.66579,-0.294746 C,0,-1.218895,-0.773628,-0.293389 C,0,-0.359943,-1.441399,0.516754 C,0,-0.493107,1.411764,0.514757 H,0,-1.878796,1.1308,-1.082059 H,0,-1.76741,-1.292994,-1.079328 H,0,-0.200091,-2.507678,0.426001 H,0,-0.430302,2.487664,0.421294 H,0,-0.077299,1.037583,1.444222 H,0,0.014478,-1.029453,1.448158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) -1.2851 frozen, calculate D2E/DX2 analyt! ! Y1 R(1,-2) 0.6658 frozen, calculate D2E/DX2 analyt! ! Z1 R(1,-3) -0.2947 frozen, calculate D2E/DX2 analyt! ! X2 R(2,-1) -1.2189 frozen, calculate D2E/DX2 analyt! ! Y2 R(2,-2) -0.7736 frozen, calculate D2E/DX2 analyt! ! Z2 R(2,-3) -0.2934 frozen, calculate D2E/DX2 analyt! ! X3 R(3,-1) -0.3599 frozen, calculate D2E/DX2 analyt! ! Y3 R(3,-2) -1.4414 frozen, calculate D2E/DX2 analyt! ! Z3 R(3,-3) 0.5168 frozen, calculate D2E/DX2 analyt! ! X4 R(4,-1) -0.4931 frozen, calculate D2E/DX2 analyt! ! Y4 R(4,-2) 1.4118 frozen, calculate D2E/DX2 analyt! ! Z4 R(4,-3) 0.5148 frozen, calculate D2E/DX2 analyt! ! X5 R(5,-1) -1.8788 frozen, calculate D2E/DX2 analyt! ! Y5 R(5,-2) 1.1308 frozen, calculate D2E/DX2 analyt! ! Z5 R(5,-3) -1.0821 frozen, calculate D2E/DX2 analyt! ! X6 R(6,-1) -1.7674 frozen, calculate D2E/DX2 analyt! ! Y6 R(6,-2) -1.293 frozen, calculate D2E/DX2 analyt! ! Z6 R(6,-3) -1.0793 frozen, calculate D2E/DX2 analyt! ! X7 R(7,-1) -0.2001 frozen, calculate D2E/DX2 analyt! ! Y7 R(7,-2) -2.5077 frozen, calculate D2E/DX2 analyt! ! Z7 R(7,-3) 0.426 frozen, calculate D2E/DX2 analyt! ! X8 R(8,-1) -0.4303 frozen, calculate D2E/DX2 analyt! ! Y8 R(8,-2) 2.4877 frozen, calculate D2E/DX2 analyt! ! Z8 R(8,-3) 0.4213 frozen, calculate D2E/DX2 analyt! ! X9 R(9,-1) -0.0773 frozen, calculate D2E/DX2 analyt! ! Y9 R(9,-2) 1.0376 frozen, calculate D2E/DX2 analyt! ! Z9 R(9,-3) 1.4442 frozen, calculate D2E/DX2 analyt! ! X10 R(10,-1) 0.0145 frozen, calculate D2E/DX2 analyt! ! Y10 R(10,-2) -1.0295 frozen, calculate D2E/DX2 analyt! ! Z10 R(10,-3) 1.4482 frozen, calculate D2E/DX2 analyt! ! R1 R(1,2) 1.4409 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3561 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3565 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.082 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0851 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0818 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.476 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.8563 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.9638 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.426 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 116.8821 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.9759 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.9097 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 122.9741 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 113.2749 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 121.9675 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 123.0632 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 113.2551 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0948 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.4882 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.3773 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0161 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 170.9388 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -24.9919 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.8555 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 164.9247 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -171.0415 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 25.4546 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -1.0391 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,10) -164.5431 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 -1.285052 0.665790 -0.294746 2 6 0 -1.218895 -0.773628 -0.293389 3 6 0 -0.359943 -1.441399 0.516754 4 6 0 -0.493107 1.411764 0.514757 5 1 0 -1.878796 1.130800 -1.082059 6 1 0 -1.767410 -1.292994 -1.079328 7 1 0 -0.200091 -2.507678 0.426001 8 1 0 -0.430302 2.487664 0.421294 9 1 0 -0.077299 1.037583 1.444222 10 1 0 0.014478 -1.029453 1.448158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440938 0.000000 3 C 2.440206 1.356484 0.000000 4 C 1.356079 2.440452 2.856270 0.000000 5 H 1.090242 2.164328 3.388115 2.132814 0.000000 6 H 2.164503 1.090096 2.133182 3.388314 2.426354 7 H 3.430381 2.135981 1.082007 3.931382 4.281450 8 H 2.136009 3.430550 3.930852 1.081777 2.489836 9 H 2.149630 2.757357 2.661848 1.084810 3.104219 10 H 2.756872 2.149335 1.085082 2.662409 3.827947 6 7 8 9 10 6 H 0.000000 7 H 2.489571 0.000000 8 H 4.281717 5.000646 0.000000 9 H 3.828364 3.690627 1.809345 0.000000 10 H 3.103669 1.809971 3.690852 2.069076 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 0.720379 0.614611 0.046043 2 6 0 -0.720559 0.614779 0.046457 3 6 0 -1.427989 -0.538483 -0.051405 4 6 0 1.428281 -0.538019 -0.050238 5 1 0 1.212990 1.583846 -0.034856 6 1 0 -1.213363 1.583802 -0.033856 7 1 0 -2.500438 -0.541162 -0.194879 8 1 0 2.500208 -0.541345 -0.195846 9 1 0 1.034503 -1.501655 0.254979 10 1 0 -1.034568 -1.500813 0.259313 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0554299 6.3616713 4.7973631 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 71.0210709919 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS_Butadiene.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=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.574803271334E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0044 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=3.78D-01 Max=3.52D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.61D-02 Max=2.36D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.84D-03 Max=2.80D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.40D-04 Max=4.67D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.91D-05 Max=3.60D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.03D-05 Max=3.62D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=1.06D-06 Max=4.39D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 15 RMS=1.65D-07 Max=6.98D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 3 RMS=1.59D-08 Max=6.97D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=1.08D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 33.55 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 -- -1.03930 -0.92658 -0.81128 -0.67364 -0.62138 Alpha occ. eigenvalues -- -0.55056 -0.51142 -0.45774 -0.45182 -0.42889 Alpha occ. eigenvalues -- -0.34201 Alpha virt. eigenvalues -- 0.00566 0.06973 0.16787 0.18920 0.21257 Alpha virt. eigenvalues -- 0.21286 0.21554 0.22804 0.23314 0.23319 Alpha virt. eigenvalues -- 0.24429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117527 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.117492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.318253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.318240 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860645 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860670 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.855875 0.000000 0.000000 0.000000 8 H 0.000000 0.855818 0.000000 0.000000 9 H 0.000000 0.000000 0.847769 0.000000 10 H 0.000000 0.000000 0.000000 0.847709 Mulliken charges: 1 1 C -0.117527 2 C -0.117492 3 C -0.318253 4 C -0.318240 5 H 0.139355 6 H 0.139330 7 H 0.144125 8 H 0.144182 9 H 0.152231 10 H 0.152291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021827 2 C 0.021837 3 C -0.021837 4 C -0.021828 APT charges: 1 1 C -0.097954 2 C -0.097916 3 C -0.404108 4 C -0.404077 5 H 0.154269 6 H 0.154374 7 H 0.192705 8 H 0.192783 9 H 0.154933 10 H 0.154982 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056314 2 C 0.056458 3 C -0.056422 4 C -0.056361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0787 Z= 0.2414 Tot= 0.2539 N-N= 7.102107099189D+01 E-N=-1.151958265727D+02 KE=-1.310212105438D+01 Exact polarizability: 51.425 0.012 40.919 0.059 2.070 8.315 Approx polarizability: 30.861 0.003 33.901 0.029 1.893 5.271 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 --- -89.3908 -0.0121 -0.0026 -0.0018 26.4142 137.1956 Low frequencies --- 167.1380 342.9248 499.3550 Diagonal vibrational polarizability: 1.6456393 1.6101541 5.8981665 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 -- 127.2967 342.3284 499.2937 Red. masses -- 1.5203 2.5452 1.1156 Frc consts -- 0.0145 0.1757 0.1639 IR Inten -- 0.0005 0.6508 9.0593 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.13 0.00 0.09 0.01 0.00 0.00 0.06 2 6 0.01 0.00 -0.13 0.00 0.09 0.01 0.00 0.00 0.06 3 6 -0.01 -0.01 0.09 0.24 -0.06 -0.01 0.01 0.00 -0.03 4 6 -0.01 0.01 -0.09 -0.24 -0.06 -0.01 -0.01 0.00 -0.03 5 1 0.04 0.02 0.50 0.11 0.02 0.03 -0.03 -0.01 -0.22 6 1 0.04 -0.02 -0.50 -0.11 0.02 0.03 0.03 -0.01 -0.23 7 1 0.02 -0.04 -0.09 0.25 -0.34 -0.01 0.08 -0.02 -0.53 8 1 0.02 0.04 0.09 -0.25 -0.34 -0.01 -0.08 -0.02 -0.53 9 1 -0.07 -0.07 -0.45 -0.49 0.03 -0.01 0.11 0.07 0.37 10 1 -0.07 0.07 0.45 0.49 0.02 -0.01 -0.11 0.07 0.37 4 5 6 A A A Frequencies -- 571.3696 672.3420 917.1325 Red. masses -- 2.4151 1.2998 1.2427 Frc consts -- 0.4645 0.3462 0.6158 IR Inten -- 0.0115 1.3718 22.6797 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 -0.01 0.00 0.00 0.11 0.04 0.00 -0.05 2 6 0.13 -0.19 0.01 0.00 0.00 -0.12 -0.04 0.00 -0.05 3 6 -0.09 -0.07 -0.01 -0.01 0.01 0.01 -0.08 0.01 0.01 4 6 -0.09 0.07 0.01 -0.01 0.00 -0.01 0.08 0.01 0.01 5 1 0.05 0.20 0.00 0.01 -0.01 0.12 0.00 0.06 0.45 6 1 0.05 -0.20 0.00 0.01 0.01 -0.12 0.00 0.06 0.45 7 1 -0.11 0.35 0.04 -0.08 0.01 0.55 -0.03 -0.38 -0.16 8 1 -0.11 -0.35 -0.04 -0.08 -0.01 -0.55 0.03 -0.38 -0.15 9 1 -0.46 0.22 0.07 0.13 0.05 0.38 -0.22 0.16 0.20 10 1 -0.46 -0.22 -0.07 0.13 -0.05 -0.38 0.22 0.16 0.20 7 8 9 A A A Frequencies -- 941.7929 976.9011 1043.7825 Red. masses -- 1.2793 1.4226 1.3983 Frc consts -- 0.6686 0.7999 0.8976 IR Inten -- 28.4767 0.5855 1.2802 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.07 -0.02 -0.01 -0.13 -0.01 -0.01 0.05 2 6 -0.04 0.00 0.07 -0.02 0.01 0.13 -0.01 0.01 -0.05 3 6 -0.07 0.02 -0.02 0.02 0.00 -0.01 0.01 0.00 0.12 4 6 0.07 0.02 -0.02 0.02 0.00 0.01 0.00 0.00 -0.12 5 1 -0.10 0.03 -0.47 0.02 0.03 0.65 -0.05 0.00 -0.02 6 1 0.10 0.03 -0.47 0.02 -0.02 -0.64 -0.05 0.00 0.02 7 1 -0.07 -0.34 0.13 0.01 0.09 0.04 0.08 0.08 -0.46 8 1 0.07 -0.34 0.13 0.01 -0.09 -0.04 0.08 -0.08 0.47 9 1 -0.28 0.09 -0.17 -0.02 0.07 0.22 0.01 0.16 0.49 10 1 0.28 0.09 -0.17 -0.02 -0.07 -0.22 0.00 -0.15 -0.47 10 11 12 A A A Frequencies -- 1051.7131 1053.9478 1163.1937 Red. masses -- 1.3272 1.5080 1.3802 Frc consts -- 0.8649 0.9870 1.1002 IR Inten -- 145.3770 25.3721 0.5896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.07 -0.06 0.03 0.09 0.07 0.01 2 6 -0.01 0.01 -0.03 -0.07 0.06 -0.03 -0.09 0.07 0.01 3 6 -0.02 0.01 0.12 0.11 -0.03 -0.01 -0.03 -0.04 -0.01 4 6 0.02 0.01 0.11 0.11 0.03 0.00 0.03 -0.04 -0.01 5 1 0.03 -0.01 -0.03 -0.25 0.03 -0.09 0.62 -0.21 -0.05 6 1 -0.04 -0.01 -0.03 -0.25 -0.03 0.09 -0.62 -0.21 -0.05 7 1 0.07 -0.01 -0.48 0.05 0.49 0.12 -0.05 -0.08 0.04 8 1 -0.07 -0.02 -0.46 0.05 -0.49 -0.12 0.05 -0.08 0.03 9 1 -0.05 -0.13 -0.48 -0.34 0.14 -0.10 0.20 -0.09 0.01 10 1 0.05 -0.14 -0.49 -0.35 -0.14 0.11 -0.20 -0.09 0.01 13 14 15 A A A Frequencies -- 1254.0374 1304.6505 1334.7838 Red. masses -- 1.1536 1.2656 1.0913 Frc consts -- 1.0689 1.2692 1.1456 IR Inten -- 0.9433 2.0185 8.6072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.08 0.06 0.00 0.03 -0.03 0.00 2 6 -0.04 0.02 0.00 -0.08 0.06 0.00 0.03 0.03 0.00 3 6 0.01 -0.07 0.00 0.02 -0.04 0.00 0.02 0.04 0.00 4 6 0.01 0.07 0.00 -0.02 -0.04 0.00 0.02 -0.04 0.00 5 1 0.57 -0.32 -0.04 -0.35 0.27 0.03 -0.14 0.05 0.00 6 1 0.57 0.32 0.04 0.35 0.27 0.03 -0.14 -0.05 0.00 7 1 0.00 -0.04 0.01 0.00 -0.26 0.04 0.01 -0.48 0.06 8 1 0.00 0.04 -0.01 0.00 -0.26 0.04 0.01 0.48 -0.06 9 1 -0.19 0.14 0.02 0.42 -0.22 -0.04 -0.45 0.17 0.05 10 1 -0.19 -0.14 -0.02 -0.42 -0.22 -0.04 -0.45 -0.17 -0.05 16 17 18 A A A Frequencies -- 1373.3526 1685.0472 1691.1975 Red. masses -- 1.7279 7.8736 9.6584 Frc consts -- 1.9202 13.1719 16.2758 IR Inten -- 29.5280 0.0148 0.3511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.00 0.17 -0.31 -0.01 0.44 -0.36 -0.03 2 6 0.14 -0.04 0.00 0.28 0.39 0.02 -0.37 -0.25 -0.02 3 6 0.03 0.11 0.00 -0.22 -0.35 -0.03 0.18 0.25 0.02 4 6 -0.03 0.11 0.00 -0.17 0.27 0.02 -0.24 0.35 0.03 5 1 0.16 -0.17 -0.01 -0.33 0.02 0.04 -0.02 -0.17 0.04 6 1 -0.16 -0.17 -0.01 -0.32 0.02 -0.05 -0.08 -0.17 0.03 7 1 0.04 -0.53 0.05 -0.20 0.06 -0.04 0.14 0.05 0.02 8 1 -0.04 -0.53 0.05 -0.16 -0.07 0.03 -0.19 0.04 0.03 9 1 0.34 -0.08 -0.05 0.12 0.13 -0.02 0.16 0.18 0.00 10 1 -0.34 -0.08 -0.05 0.16 -0.17 0.02 -0.11 0.13 0.01 19 20 21 A A A Frequencies -- 2708.8360 2709.8533 2750.9770 Red. masses -- 1.0901 1.0895 1.0734 Frc consts -- 4.7129 4.7138 4.7862 IR Inten -- 23.7505 29.2434 26.0891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 3 6 -0.06 0.05 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.00 4 6 0.02 0.02 -0.01 0.06 0.05 -0.02 -0.02 -0.01 0.00 5 1 0.04 0.08 -0.01 0.11 0.22 -0.02 0.31 0.61 -0.05 6 1 -0.11 0.20 -0.02 0.05 -0.10 0.01 0.30 -0.60 0.04 7 1 0.51 0.04 0.07 -0.22 -0.02 -0.03 0.16 0.01 0.02 8 1 -0.22 0.02 0.03 -0.51 0.04 0.07 0.16 -0.01 -0.02 9 1 -0.09 -0.28 0.08 -0.23 -0.65 0.18 0.03 0.11 -0.03 10 1 0.22 -0.66 0.18 -0.10 0.27 -0.07 0.03 -0.10 0.03 22 23 24 A A A Frequencies -- 2760.6050 2765.9115 2771.8426 Red. masses -- 1.0790 1.0532 1.0532 Frc consts -- 4.8449 4.7473 4.7676 IR Inten -- 147.3347 155.6696 52.6111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.03 -0.03 0.00 -0.03 -0.03 0.00 4 6 -0.01 -0.01 0.00 -0.03 0.03 0.00 0.04 -0.03 0.00 5 1 0.30 0.60 -0.04 -0.03 -0.06 0.00 -0.01 -0.02 0.00 6 1 -0.31 0.62 -0.05 -0.02 0.05 0.00 0.02 -0.03 0.00 7 1 -0.07 -0.01 -0.01 0.60 0.01 0.09 0.52 0.01 0.08 8 1 0.07 -0.01 -0.01 0.50 -0.01 -0.07 -0.61 0.01 0.09 9 1 0.04 0.14 -0.04 -0.15 -0.35 0.10 0.17 0.40 -0.11 10 1 -0.05 0.14 -0.04 -0.17 0.41 -0.12 -0.14 0.33 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 -- 94.71008 283.68979 376.19442 X 1.00000 -0.00003 -0.00010 Y 0.00003 0.99967 -0.02568 Z 0.00010 0.02568 0.99967 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.91452 0.30531 0.23024 Rotational constants (GHZ): 19.05543 6.36167 4.79736 Zero-point vibrational energy 206189.5 (Joules/Mol) 49.28047 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 183.15 492.53 718.37 822.07 967.35 (Kelvin) 1319.55 1355.03 1405.54 1501.77 1513.18 1516.39 1673.57 1804.28 1877.10 1920.45 1975.95 2424.40 2433.25 3897.41 3898.87 3958.04 3971.89 3979.52 3988.06 Zero-point correction= 0.078533 (Hartree/Particle) Thermal correction to Energy= 0.083239 Thermal correction to Enthalpy= 0.084184 Thermal correction to Gibbs Free Energy= 0.051805 Sum of electronic and zero-point Energies= 0.136014 Sum of electronic and thermal Energies= 0.140720 Sum of electronic and thermal Enthalpies= 0.141664 Sum of electronic and thermal Free Energies= 0.109286 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.233 15.885 68.146 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.829 Vibrational 50.456 9.924 6.433 Vibration 1 0.611 1.926 2.986 Vibration 2 0.721 1.591 1.201 Vibration 3 0.855 1.252 0.660 Vibration 4 0.928 1.093 0.502 Q Log10(Q) Ln(Q) Total Bot 0.148327D-23 -23.828780 -54.867794 Total V=0 0.196793D+13 12.294010 28.308004 Vib (Bot) 0.263898D-35 -35.578565 -81.922672 Vib (Bot) 1 0.160257D+01 0.204818 0.471610 Vib (Bot) 2 0.541618D+00 -0.266307 -0.613195 Vib (Bot) 3 0.329378D+00 -0.482306 -1.110551 Vib (Bot) 4 0.268998D+00 -0.570251 -1.313052 Vib (V=0) 0.350127D+01 0.544226 1.253126 Vib (V=0) 1 0.217876D+01 0.338210 0.778756 Vib (V=0) 2 0.123712D+01 0.092413 0.212788 Vib (V=0) 3 0.109874D+01 0.040895 0.094164 Vib (V=0) 4 0.106777D+01 0.028477 0.065570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.359892D+05 4.556173 10.490975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019698892 0.026183824 0.009354806 2 6 0.022560870 -0.024290304 0.009538241 3 6 -0.032094921 -0.003758083 -0.000107533 4 6 -0.031432377 0.000778230 -0.000298682 5 1 0.000210546 0.000341242 -0.000754051 6 1 0.000263910 -0.000326035 -0.000814407 7 1 0.002015721 0.001614109 -0.000712215 8 1 0.001963117 -0.001290502 -0.000658898 9 1 0.008338642 -0.001019570 -0.007670099 10 1 0.008475600 0.001767088 -0.007877160 ------------------------------------------------------------------- Cartesian Forces: Max 0.032094921 RMS 0.012470175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012807326 RMS 0.004334038 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.42840 0.00502 0.00000 0.00000 0.00000 -2.42840 Y1 1.25816 0.00662 0.00000 0.00000 0.00000 1.25816 Z1 -0.55699 0.00427 0.00000 0.00000 0.00000 -0.55699 X2 -2.30338 0.00566 0.00000 0.00000 0.00000 -2.30338 Y2 -1.46195 -0.00615 0.00000 0.00000 0.00000 -1.46195 Z2 -0.55442 0.00435 0.00000 0.00000 0.00000 -0.55442 X3 -0.68019 -0.00719 0.00000 0.00000 0.00000 -0.68019 Y3 -2.72385 -0.00293 0.00000 0.00000 0.00000 -2.72385 Z3 0.97652 -0.00082 0.00000 0.00000 0.00000 0.97652 X4 -0.93184 -0.00721 0.00000 0.00000 0.00000 -0.93184 Y4 2.66785 0.00227 0.00000 0.00000 0.00000 2.66785 Z4 0.97275 -0.00084 0.00000 0.00000 0.00000 0.97275 X5 -3.55041 0.00235 0.00000 0.00000 0.00000 -3.55041 Y5 2.13690 0.00188 0.00000 0.00000 0.00000 2.13690 Z5 -2.04480 0.00101 0.00000 0.00000 0.00000 -2.04480 X6 -3.33992 0.00254 0.00000 0.00000 0.00000 -3.33992 Y6 -2.44340 -0.00168 0.00000 0.00000 0.00000 -2.44340 Z6 -2.03963 0.00103 0.00000 0.00000 0.00000 -2.03963 X7 -0.37812 -0.00192 0.00000 0.00000 0.00000 -0.37812 Y7 -4.73882 -0.00062 0.00000 0.00000 0.00000 -4.73882 Z7 0.80503 0.00000 0.00000 0.00000 0.00000 0.80503 X8 -0.81315 -0.00201 0.00000 0.00000 0.00000 -0.81315 Y8 4.70100 0.00052 0.00000 0.00000 0.00000 4.70100 Z8 0.79613 0.00001 0.00000 0.00000 0.00000 0.79613 X9 -0.14607 0.00129 0.00000 0.00000 0.00000 -0.14607 Y9 1.96075 0.00093 0.00000 0.00000 0.00000 1.96075 Z9 2.72918 -0.00446 0.00000 0.00000 0.00000 2.72918 X10 0.02736 0.00147 0.00000 0.00000 0.00000 0.02736 Y10 -1.94538 -0.00085 0.00000 0.00000 0.00000 -1.94538 Z10 2.73662 -0.00456 0.00000 0.00000 0.00000 2.73662 R1 2.72298 0.01279 0.00000 0.00000 0.00000 2.72298 R2 2.56262 -0.01259 0.00000 0.00000 0.00000 2.56262 R3 2.06026 0.00178 0.00000 0.00000 0.00000 2.06026 R4 2.56338 -0.01281 0.00000 0.00000 0.00000 2.56338 R5 2.05998 0.00183 0.00000 0.00000 0.00000 2.05998 R6 2.04470 -0.00156 0.00000 0.00000 0.00000 2.04470 R7 2.05051 0.00056 0.00000 0.00000 0.00000 2.05051 R8 2.04426 -0.00151 0.00000 0.00000 0.00000 2.04426 R9 2.04999 0.00062 0.00000 0.00000 0.00000 2.04999 A1 2.12016 0.00125 0.00000 0.00000 0.00000 2.12016 A2 2.03953 -0.00291 0.00000 0.00000 0.00000 2.03953 A3 2.11122 0.00202 0.00000 0.00000 0.00000 2.11122 A4 2.11928 0.00134 0.00000 0.00000 0.00000 2.11928 A5 2.03998 -0.00300 0.00000 0.00000 0.00000 2.03998 A6 2.11143 0.00202 0.00000 0.00000 0.00000 2.11143 A7 2.12773 0.00300 0.00000 0.00000 0.00000 2.12773 A8 2.14630 0.00080 0.00000 0.00000 0.00000 2.14630 A9 1.97702 -0.00136 0.00000 0.00000 0.00000 1.97702 A10 2.12874 0.00290 0.00000 0.00000 0.00000 2.12874 A11 2.14786 0.00068 0.00000 0.00000 0.00000 2.14786 A12 1.97667 -0.00130 0.00000 0.00000 0.00000 1.97667 D1 -0.00165 0.00005 0.00000 0.00000 0.00000 -0.00165 D2 -2.97558 -0.00253 0.00000 0.00000 0.00000 -2.97558 D3 2.97365 0.00259 0.00000 0.00000 0.00000 2.97365 D4 -0.00028 0.00001 0.00000 0.00000 0.00000 -0.00028 D5 2.98345 -0.00218 0.00000 0.00000 0.00000 2.98345 D6 -0.43619 0.00802 0.00000 0.00000 0.00000 -0.43619 D7 0.01493 -0.00436 0.00000 0.00000 0.00000 0.01493 D8 2.87848 0.00584 0.00000 0.00000 0.00000 2.87848 D9 -2.98524 0.00231 0.00000 0.00000 0.00000 -2.98524 D10 0.44427 -0.00822 0.00000 0.00000 0.00000 0.44427 D11 -0.01814 0.00452 0.00000 0.00000 0.00000 -0.01814 D12 -2.87182 -0.00601 0.00000 0.00000 0.00000 -2.87182 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.504554D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) -1.2851 -DE/DX = 0.005 ! ! Y1 R(1,-2) 0.6658 -DE/DX = 0.0066 ! ! Z1 R(1,-3) -0.2947 -DE/DX = 0.0043 ! ! X2 R(2,-1) -1.2189 -DE/DX = 0.0057 ! ! Y2 R(2,-2) -0.7736 -DE/DX = -0.0062 ! ! Z2 R(2,-3) -0.2934 -DE/DX = 0.0044 ! ! X3 R(3,-1) -0.3599 -DE/DX = -0.0072 ! ! Y3 R(3,-2) -1.4414 -DE/DX = -0.0029 ! ! Z3 R(3,-3) 0.5168 -DE/DX = -0.0008 ! ! X4 R(4,-1) -0.4931 -DE/DX = -0.0072 ! ! Y4 R(4,-2) 1.4118 -DE/DX = 0.0023 ! ! Z4 R(4,-3) 0.5148 -DE/DX = -0.0008 ! ! X5 R(5,-1) -1.8788 -DE/DX = 0.0024 ! ! Y5 R(5,-2) 1.1308 -DE/DX = 0.0019 ! ! Z5 R(5,-3) -1.0821 -DE/DX = 0.001 ! ! X6 R(6,-1) -1.7674 -DE/DX = 0.0025 ! ! Y6 R(6,-2) -1.293 -DE/DX = -0.0017 ! ! Z6 R(6,-3) -1.0793 -DE/DX = 0.001 ! ! X7 R(7,-1) -0.2001 -DE/DX = -0.0019 ! ! Y7 R(7,-2) -2.5077 -DE/DX = -0.0006 ! ! Z7 R(7,-3) 0.426 -DE/DX = 0.0 ! ! X8 R(8,-1) -0.4303 -DE/DX = -0.002 ! ! Y8 R(8,-2) 2.4877 -DE/DX = 0.0005 ! ! Z8 R(8,-3) 0.4213 -DE/DX = 0.0 ! ! X9 R(9,-1) -0.0773 -DE/DX = 0.0013 ! ! Y9 R(9,-2) 1.0376 -DE/DX = 0.0009 ! ! Z9 R(9,-3) 1.4442 -DE/DX = -0.0045 ! ! X10 R(10,-1) 0.0145 -DE/DX = 0.0015 ! ! Y10 R(10,-2) -1.0295 -DE/DX = -0.0008 ! ! Z10 R(10,-3) 1.4482 -DE/DX = -0.0046 ! ! R1 R(1,2) 1.4409 -DE/DX = 0.0128 ! ! R2 R(1,4) 1.3561 -DE/DX = -0.0126 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0018 ! ! R4 R(2,3) 1.3565 -DE/DX = -0.0128 ! ! R5 R(2,6) 1.0901 -DE/DX = 0.0018 ! ! R6 R(3,7) 1.082 -DE/DX = -0.0016 ! ! R7 R(3,10) 1.0851 -DE/DX = 0.0006 ! ! R8 R(4,8) 1.0818 -DE/DX = -0.0015 ! ! R9 R(4,9) 1.0848 -DE/DX = 0.0006 ! ! A1 A(2,1,4) 121.476 -DE/DX = 0.0012 ! ! A2 A(2,1,5) 116.8563 -DE/DX = -0.0029 ! ! A3 A(4,1,5) 120.9638 -DE/DX = 0.002 ! ! A4 A(1,2,3) 121.426 -DE/DX = 0.0013 ! ! A5 A(1,2,6) 116.8821 -DE/DX = -0.003 ! ! A6 A(3,2,6) 120.9759 -DE/DX = 0.002 ! ! A7 A(2,3,7) 121.9097 -DE/DX = 0.003 ! ! A8 A(2,3,10) 122.9741 -DE/DX = 0.0008 ! ! A9 A(7,3,10) 113.2749 -DE/DX = -0.0014 ! ! A10 A(1,4,8) 121.9675 -DE/DX = 0.0029 ! ! A11 A(1,4,9) 123.0632 -DE/DX = 0.0007 ! ! A12 A(8,4,9) 113.2551 -DE/DX = -0.0013 ! ! D1 D(4,1,2,3) -0.0948 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -170.4882 -DE/DX = -0.0025 ! ! D3 D(5,1,2,3) 170.3773 -DE/DX = 0.0026 ! ! D4 D(5,1,2,6) -0.0161 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 170.9388 -DE/DX = -0.0022 ! ! D6 D(2,1,4,9) -24.9919 -DE/DX = 0.008 ! ! D7 D(5,1,4,8) 0.8555 -DE/DX = -0.0044 ! ! D8 D(5,1,4,9) 164.9247 -DE/DX = 0.0058 ! ! D9 D(1,2,3,7) -171.0415 -DE/DX = 0.0023 ! ! D10 D(1,2,3,10) 25.4546 -DE/DX = -0.0082 ! ! D11 D(6,2,3,7) -1.0391 -DE/DX = 0.0045 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:43:29 2018.