Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90517/Gau-19628.inp" -scrdir="/home/scan-user-1/run/90517/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19629. 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: ES64L-G09RevD.01 24-Apr-2013 17-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6717696.cx1b/rwf ---------------------------------------- # opt freq hf/6-31g(d) geom=connectivity ---------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -0.62562 -0.44888 -0.00004 H -0.62129 -1.06666 0.87359 H -0.62144 -1.0666 -0.87371 C 0.62562 0.44888 0.00004 H 0.62129 1.06666 -0.87359 H 0.62144 1.0666 0.87371 C 1.88913 -0.43155 0.00003 H 1.79619 -1.4975 0.00016 C -1.88913 0.43155 -0.00003 H -1.79619 1.4975 -0.00016 C -3.11832 -0.13912 0.00004 H -3.21759 -1.2045 -0.0001 H -3.99256 0.47781 0.00014 C 3.11832 0.13912 -0.00004 H 3.21759 1.2045 0.0001 H 3.99256 -0.47781 -0.00014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4663 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4754 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4761 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.467 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4713 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4663 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4761 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4713 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4754 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.467 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8866 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8866 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 59.9978 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0022 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -59.9978 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0022 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 120.0079 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -59.9968 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -119.992 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 60.0032 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 0.0113 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -179.9934 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -0.0113 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 179.9934 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -120.0079 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 59.9968 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 119.992 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -60.0032 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0121 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -179.9943 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9831 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0104 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0121 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9943 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9831 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0104 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625623 -0.448882 -0.000038 2 1 0 -0.621291 -1.066662 0.873592 3 1 0 -0.621438 -1.066602 -0.873711 4 6 0 0.625623 0.448882 0.000038 5 1 0 0.621291 1.066662 -0.873592 6 1 0 0.621438 1.066602 0.873711 7 6 0 1.889127 -0.431548 0.000032 8 1 0 1.796187 -1.497504 0.000164 9 6 0 -1.889127 0.431548 -0.000032 10 1 0 -1.796187 1.497504 -0.000164 11 6 0 -3.118317 -0.139118 0.000042 12 1 0 -3.217587 -1.204503 -0.000099 13 1 0 -3.992556 0.477815 0.000137 14 6 0 3.118317 0.139118 -0.000042 15 1 0 3.217587 1.204503 0.000099 16 1 0 3.992556 -0.477815 -0.000137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.539999 2.148200 2.148323 0.000000 5 H 2.148200 3.024522 2.468844 1.070000 0.000000 6 H 2.148323 2.468844 3.024696 1.070000 1.747303 7 C 2.514809 2.732887 2.733067 1.540000 2.148316 8 H 2.639086 2.606281 2.606578 2.271264 2.952758 9 C 1.540000 2.148316 2.148209 2.514809 2.732887 10 H 2.271264 2.952758 2.952586 2.639086 2.606281 11 C 2.511867 2.803314 2.803226 3.789832 4.025147 12 H 2.699859 2.742825 2.742663 4.183771 4.545125 13 H 3.492135 3.809693 3.809629 4.618269 4.732624 14 C 3.789832 4.025147 4.025273 2.511867 2.803314 15 H 4.183771 4.545125 4.545281 2.699859 2.742825 16 H 4.618269 4.732624 4.732731 3.492135 3.809693 6 7 8 9 10 6 H 0.000000 7 C 2.148209 0.000000 8 H 2.952586 1.070000 0.000000 9 C 2.733067 3.875581 4.159661 0.000000 10 H 2.606578 4.159661 4.677096 1.070000 0.000000 11 C 4.025273 5.015975 5.098781 1.355200 2.103938 12 H 4.545281 5.164879 5.022328 2.107479 3.053067 13 H 4.732731 5.951565 6.116489 2.103938 2.421529 14 C 2.803226 1.355200 2.103938 5.015975 5.098781 15 H 2.742663 2.107479 3.053067 5.164879 5.022328 16 H 3.809629 2.103938 2.421529 5.951565 6.116489 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 6.242837 6.476804 7.118934 0.000000 15 H 6.476804 6.871300 7.246670 1.070000 0.000000 16 H 7.118934 7.246670 8.042092 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625623 -0.448882 -0.000038 2 1 0 -0.621291 -1.066662 0.873592 3 1 0 -0.621438 -1.066602 -0.873711 4 6 0 0.625623 0.448882 0.000038 5 1 0 0.621291 1.066662 -0.873592 6 1 0 0.621438 1.066602 0.873711 7 6 0 1.889127 -0.431548 0.000032 8 1 0 1.796187 -1.497504 0.000164 9 6 0 -1.889127 0.431548 -0.000032 10 1 0 -1.796187 1.497504 -0.000164 11 6 0 -3.118317 -0.139118 0.000042 12 1 0 -3.217587 -1.204503 -0.000099 13 1 0 -3.992556 0.477815 0.000137 14 6 0 3.118317 0.139118 -0.000042 15 1 0 3.217587 1.204503 0.000099 16 1 0 3.992556 -0.477815 -0.000137 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9485329 1.2874026 1.2274307 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5410265320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. 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(RHF) = -232.967674319 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.23119 -11.23119 -11.22196 -11.22139 -11.21570 Alpha occ. eigenvalues -- -11.21570 -1.08871 -1.03636 -0.96698 -0.85252 Alpha occ. eigenvalues -- -0.77395 -0.75100 -0.63361 -0.63147 -0.61317 Alpha occ. eigenvalues -- -0.58272 -0.55749 -0.52314 -0.50257 -0.49040 Alpha occ. eigenvalues -- -0.45777 -0.34961 -0.34681 Alpha virt. eigenvalues -- 0.16083 0.18938 0.26035 0.26087 0.27366 Alpha virt. eigenvalues -- 0.28617 0.30142 0.31648 0.33741 0.34478 Alpha virt. eigenvalues -- 0.36414 0.39147 0.41169 0.43732 0.47964 Alpha virt. eigenvalues -- 0.50394 0.54650 0.67632 0.72492 0.77373 Alpha virt. eigenvalues -- 0.78745 0.79603 0.82504 0.83639 0.83666 Alpha virt. eigenvalues -- 0.89857 0.90220 0.91322 0.92975 0.95533 Alpha virt. eigenvalues -- 0.99291 1.01688 1.05031 1.14118 1.15240 Alpha virt. eigenvalues -- 1.16500 1.16775 1.18343 1.19576 1.21419 Alpha virt. eigenvalues -- 1.21482 1.23535 1.24497 1.26900 1.29339 Alpha virt. eigenvalues -- 1.35472 1.42268 1.49731 1.51319 1.55240 Alpha virt. eigenvalues -- 1.61798 1.74324 1.75496 1.89188 1.95881 Alpha virt. eigenvalues -- 1.97936 2.01535 2.09511 2.17522 2.23134 Alpha virt. eigenvalues -- 2.25552 2.28892 2.31240 2.34455 2.37903 Alpha virt. eigenvalues -- 2.45548 2.46742 2.53672 2.55623 2.57088 Alpha virt. eigenvalues -- 2.59769 2.61897 2.79434 2.81562 2.83964 Alpha virt. eigenvalues -- 2.90342 2.98138 3.11653 3.12680 3.23013 Alpha virt. eigenvalues -- 3.28069 4.53571 4.53745 4.63170 4.66110 Alpha virt. eigenvalues -- 4.78301 4.98520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062633 0.398419 0.398418 0.357900 -0.038993 -0.038974 2 H 0.398419 0.524045 -0.027497 -0.038993 0.004303 -0.003136 3 H 0.398418 -0.027497 0.524034 -0.038974 -0.003136 0.004300 4 C 0.357900 -0.038993 -0.038974 5.062633 0.398419 0.398418 5 H -0.038993 0.004303 -0.003136 0.398419 0.524045 -0.027497 6 H -0.038974 -0.003136 0.004300 0.398418 -0.027497 0.524034 7 C -0.055098 -0.002684 -0.002684 0.355308 -0.035762 -0.035777 8 H -0.003770 0.001176 0.001175 -0.039000 0.002417 0.002418 9 C 0.355308 -0.035762 -0.035777 -0.055098 -0.002684 -0.002684 10 H -0.039000 0.002417 0.002418 -0.003770 0.001176 0.001175 11 C -0.058507 -0.004726 -0.004726 0.002966 0.000034 0.000034 12 H -0.003629 0.001065 0.001066 0.000064 0.000002 0.000002 13 H 0.002943 -0.000056 -0.000056 -0.000095 -0.000002 -0.000002 14 C 0.002966 0.000034 0.000034 -0.058507 -0.004726 -0.004726 15 H 0.000064 0.000002 0.000002 -0.003629 0.001065 0.001066 16 H -0.000095 -0.000002 -0.000002 0.002943 -0.000056 -0.000056 7 8 9 10 11 12 1 C -0.055098 -0.003770 0.355308 -0.039000 -0.058507 -0.003629 2 H -0.002684 0.001176 -0.035762 0.002417 -0.004726 0.001065 3 H -0.002684 0.001175 -0.035777 0.002418 -0.004726 0.001066 4 C 0.355308 -0.039000 -0.055098 -0.003770 0.002966 0.000064 5 H -0.035762 0.002417 -0.002684 0.001176 0.000034 0.000002 6 H -0.035777 0.002418 -0.002684 0.001175 0.000034 0.000002 7 C 4.963429 0.394653 0.004840 0.000075 -0.000080 0.000001 8 H 0.394653 0.493623 0.000075 0.000004 -0.000005 0.000000 9 C 0.004840 0.000075 4.963429 0.394653 0.654235 -0.044614 10 H 0.000075 0.000004 0.394653 0.493623 -0.037136 0.003123 11 C -0.000080 -0.000005 0.654235 -0.037136 5.051013 0.398370 12 H 0.000001 0.000000 -0.044614 0.003123 0.398370 0.497653 13 H 0.000001 0.000000 -0.036836 -0.002724 0.393710 -0.025606 14 C 0.654235 -0.037136 -0.000080 -0.000005 0.000001 0.000000 15 H -0.044614 0.003123 0.000001 0.000000 0.000000 0.000000 16 H -0.036836 -0.002724 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002943 0.002966 0.000064 -0.000095 2 H -0.000056 0.000034 0.000002 -0.000002 3 H -0.000056 0.000034 0.000002 -0.000002 4 C -0.000095 -0.058507 -0.003629 0.002943 5 H -0.000002 -0.004726 0.001065 -0.000056 6 H -0.000002 -0.004726 0.001066 -0.000056 7 C 0.000001 0.654235 -0.044614 -0.036836 8 H 0.000000 -0.037136 0.003123 -0.002724 9 C -0.036836 -0.000080 0.000001 0.000001 10 H -0.002724 -0.000005 0.000000 0.000000 11 C 0.393710 0.000001 0.000000 0.000000 12 H -0.025606 0.000000 0.000000 0.000000 13 H 0.493227 0.000000 0.000000 0.000000 14 C 0.000000 5.051013 0.398370 0.393710 15 H 0.000000 0.398370 0.497653 -0.025606 16 H 0.000000 0.393710 -0.025606 0.493227 Mulliken charges: 1 1 C -0.340584 2 H 0.181396 3 H 0.181404 4 C -0.340584 5 H 0.181396 6 H 0.181404 7 C -0.159006 8 H 0.183972 9 C -0.159006 10 H 0.183972 11 C -0.395181 12 H 0.172502 13 H 0.175496 14 C -0.395181 15 H 0.172502 16 H 0.175496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022216 4 C 0.022216 7 C 0.024966 9 C 0.024966 11 C -0.047182 14 C -0.047182 Electronic spatial extent (au): = 962.0480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2804 YY= -35.7828 ZZ= -41.5383 XY= 0.0984 XZ= 0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4132 YY= 3.0844 ZZ= -2.6711 XY= 0.0984 XZ= 0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1108.3835 YYYY= -111.2034 ZZZZ= -56.8581 XXXY= -7.6671 XXXZ= -0.0043 YYYX= 0.2006 YYYZ= -0.0005 ZZZX= 0.0017 ZZZY= 0.0004 XXYY= -197.2012 XXZZ= -232.6295 YYZZ= -28.6241 XXYZ= 0.0048 YYXZ= 0.0030 ZZXY= 2.0221 N-N= 2.105410265320D+02 E-N=-9.627368083608D+02 KE= 2.327101981564D+02 Symmetry AG KE= 1.179472155879D+02 Symmetry AU KE= 1.147629825686D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006900517 0.046806070 0.000011147 2 1 -0.000100362 -0.008476481 0.007323055 3 1 -0.000072764 -0.008474028 -0.007324709 4 6 0.006900517 -0.046806070 -0.000011147 5 1 0.000100362 0.008476481 -0.007323055 6 1 0.000072764 0.008474028 0.007324709 7 6 0.037748986 0.049350554 -0.000006960 8 1 -0.002788078 -0.004654472 -0.000010143 9 6 -0.037748986 -0.049350554 0.000006960 10 1 0.002788078 0.004654472 0.000010143 11 6 0.045259903 0.031890149 -0.000010409 12 1 -0.004543892 -0.003884095 0.000011794 13 1 -0.006386814 -0.002033620 -0.000005036 14 6 -0.045259903 -0.031890149 0.000010409 15 1 0.004543892 0.003884095 -0.000011794 16 1 0.006386814 0.002033620 0.000005036 ------------------------------------------------------------------- Cartesian Forces: Max 0.049350554 RMS 0.019922120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042073994 RMS 0.009195317 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.54939812D-02 EMin= 2.36828657D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03014560 RMS(Int)= 0.00070114 Iteration 2 RMS(Cart)= 0.00173249 RMS(Int)= 0.00016015 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016015 ClnCor: largest displacement from symmetrization is 8.83D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01087 0.00000 0.02804 0.02804 2.05004 R2 2.02201 0.01087 0.00000 0.02804 0.02804 2.05004 R3 2.91018 -0.00023 0.00000 -0.00076 -0.00076 2.90942 R4 2.91018 -0.01019 0.00000 -0.03388 -0.03388 2.87630 R5 2.02201 0.01087 0.00000 0.02804 0.02804 2.05004 R6 2.02201 0.01087 0.00000 0.02804 0.02804 2.05004 R7 2.91018 -0.01019 0.00000 -0.03388 -0.03388 2.87630 R8 2.02201 0.00488 0.00000 0.01258 0.01258 2.03459 R9 2.56096 -0.04207 0.00000 -0.07584 -0.07584 2.48512 R10 2.02201 0.00488 0.00000 0.01258 0.01258 2.03459 R11 2.56096 -0.04207 0.00000 -0.07584 -0.07584 2.48512 R12 2.02201 0.00429 0.00000 0.01106 0.01106 2.03307 R13 2.02201 0.00405 0.00000 0.01043 0.01043 2.03244 R14 2.02201 0.00429 0.00000 0.01106 0.01106 2.03307 R15 2.02201 0.00405 0.00000 0.01043 0.01043 2.03244 A1 1.91063 0.00013 0.00000 -0.02931 -0.02966 1.88097 A2 1.91055 -0.00298 0.00000 -0.00759 -0.00791 1.90264 A3 1.91071 -0.00382 0.00000 -0.01088 -0.01132 1.89939 A4 1.91072 -0.00301 0.00000 -0.00780 -0.00812 1.90260 A5 1.91056 -0.00379 0.00000 -0.01072 -0.01115 1.89941 A6 1.91063 0.01347 0.00000 0.06630 0.06591 1.97655 A7 1.91055 -0.00298 0.00000 -0.00759 -0.00791 1.90264 A8 1.91072 -0.00301 0.00000 -0.00780 -0.00812 1.90260 A9 1.91063 0.01347 0.00000 0.06630 0.06591 1.97655 A10 1.91063 0.00013 0.00000 -0.02931 -0.02966 1.88097 A11 1.91071 -0.00382 0.00000 -0.01088 -0.01132 1.89939 A12 1.91056 -0.00379 0.00000 -0.01072 -0.01115 1.89941 A13 2.09241 -0.01017 0.00000 -0.04668 -0.04668 2.04573 A14 2.09836 0.01555 0.00000 0.06602 0.06602 2.16438 A15 2.09242 -0.00537 0.00000 -0.01934 -0.01934 2.07308 A16 2.09241 -0.01017 0.00000 -0.04668 -0.04668 2.04573 A17 2.09836 0.01555 0.00000 0.06602 0.06602 2.16438 A18 2.09242 -0.00537 0.00000 -0.01934 -0.01934 2.07308 A19 2.09836 0.00201 0.00000 0.01146 0.01146 2.10982 A20 2.09241 0.00440 0.00000 0.02506 0.02506 2.11747 A21 2.09241 -0.00641 0.00000 -0.03652 -0.03652 2.05590 A22 2.09836 0.00201 0.00000 0.01146 0.01146 2.10982 A23 2.09241 0.00440 0.00000 0.02506 0.02506 2.11747 A24 2.09241 -0.00641 0.00000 -0.03652 -0.03652 2.05590 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00351 0.00000 -0.04532 -0.04539 -1.09259 D3 1.04716 -0.00175 0.00000 -0.02262 -0.02266 1.02450 D4 1.04720 0.00351 0.00000 0.04532 0.04539 1.09259 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04724 0.00176 0.00000 0.02270 0.02273 -1.02450 D7 -1.04716 0.00175 0.00000 0.02262 0.02266 -1.02450 D8 1.04724 -0.00176 0.00000 -0.02270 -0.02273 1.02450 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.09453 0.00225 0.00000 0.02455 0.02450 2.11903 D11 -1.04714 0.00225 0.00000 0.02462 0.02456 -1.02258 D12 -2.09426 -0.00225 0.00000 -0.02457 -0.02451 -2.11877 D13 1.04725 -0.00225 0.00000 -0.02450 -0.02445 1.02280 D14 0.00020 -0.00001 0.00000 -0.00009 -0.00008 0.00011 D15 -3.14148 -0.00001 0.00000 -0.00002 -0.00002 -3.14150 D16 -0.00020 0.00001 0.00000 0.00009 0.00008 -0.00011 D17 3.14148 0.00001 0.00000 0.00002 0.00002 3.14150 D18 -2.09453 -0.00225 0.00000 -0.02455 -0.02450 -2.11903 D19 1.04714 -0.00225 0.00000 -0.02462 -0.02456 1.02258 D20 2.09426 0.00225 0.00000 0.02457 0.02451 2.11877 D21 -1.04725 0.00225 0.00000 0.02450 0.02445 -1.02280 D22 0.00021 -0.00001 0.00000 -0.00022 -0.00022 -0.00001 D23 -3.14149 0.00000 0.00000 -0.00008 -0.00008 -3.14157 D24 -3.14130 -0.00001 0.00000 -0.00028 -0.00028 -3.14158 D25 0.00018 -0.00001 0.00000 -0.00014 -0.00014 0.00005 D26 -0.00021 0.00001 0.00000 0.00022 0.00022 0.00001 D27 3.14149 0.00000 0.00000 0.00008 0.00008 3.14157 D28 3.14130 0.00001 0.00000 0.00028 0.00028 3.14158 D29 -0.00018 0.00001 0.00000 0.00014 0.00014 -0.00005 Item Value Threshold Converged? Maximum Force 0.042074 0.000450 NO RMS Force 0.009195 0.000300 NO Maximum Displacement 0.094832 0.001800 NO RMS Displacement 0.029065 0.001200 NO Predicted change in Energy=-8.200277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637458 -0.431551 -0.000040 2 1 0 -0.631429 -1.070976 0.876299 3 1 0 -0.631348 -1.070861 -0.876461 4 6 0 0.637458 0.431551 0.000040 5 1 0 0.631429 1.070976 -0.876299 6 1 0 0.631348 1.070861 0.876461 7 6 0 1.918947 -0.389724 0.000026 8 1 0 1.816818 -1.461527 0.000073 9 6 0 -1.918947 0.389724 -0.000026 10 1 0 -1.816818 1.461527 -0.000073 11 6 0 -3.126446 -0.131191 0.000016 12 1 0 -3.267770 -1.197721 0.000052 13 1 0 -4.003758 0.490958 0.000046 14 6 0 3.126446 0.131191 -0.000016 15 1 0 3.267770 1.197721 -0.000052 16 1 0 4.003758 -0.490958 -0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084837 0.000000 3 H 1.084837 1.752761 0.000000 4 C 1.539596 2.153019 2.152990 0.000000 5 H 2.153019 3.042099 2.486377 1.084837 0.000000 6 H 2.152990 2.486377 3.042057 1.084837 1.752761 7 C 2.556747 2.781434 2.781399 1.522073 2.135250 8 H 2.661639 2.629489 2.629534 2.230389 2.930315 9 C 1.522073 2.135250 2.135266 2.556747 2.781434 10 H 2.230389 2.930315 2.930254 2.661639 2.629489 11 C 2.507045 2.806453 2.806547 3.805739 4.041628 12 H 2.739627 2.781037 2.781203 4.231469 4.595511 13 H 3.490415 3.818384 3.818468 4.641596 4.752827 14 C 3.805739 4.041628 4.041546 2.507045 2.806453 15 H 4.231469 4.595511 4.595397 2.739627 2.781037 16 H 4.641596 4.752827 4.752746 3.490415 3.818384 6 7 8 9 10 6 H 0.000000 7 C 2.135266 0.000000 8 H 2.930254 1.076658 0.000000 9 C 2.781399 3.916244 4.169301 0.000000 10 H 2.629534 4.169301 4.663427 1.076658 0.000000 11 C 4.041546 5.052012 5.119146 1.315069 2.062008 12 H 4.595397 5.249275 5.091426 2.083100 3.029333 13 H 4.752746 5.987824 6.139324 2.087267 2.392637 14 C 2.806547 1.315069 2.062008 5.052012 5.119146 15 H 2.781203 2.083100 3.029333 5.249275 5.091426 16 H 3.818468 2.087267 2.392637 5.987824 6.139324 11 12 13 14 15 11 C 0.000000 12 H 1.075853 0.000000 13 H 1.075521 1.842095 0.000000 14 C 6.258394 6.530850 7.139274 0.000000 15 H 6.530850 6.960705 7.305794 1.075853 0.000000 16 H 7.139274 7.305794 8.067494 1.075521 1.842095 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637458 -0.431551 -0.000040 2 1 0 -0.631429 -1.070976 0.876299 3 1 0 -0.631348 -1.070861 -0.876461 4 6 0 0.637458 0.431551 0.000040 5 1 0 0.631429 1.070976 -0.876299 6 1 0 0.631348 1.070861 0.876461 7 6 0 1.918947 -0.389724 0.000026 8 1 0 1.816818 -1.461527 0.000073 9 6 0 -1.918947 0.389724 -0.000026 10 1 0 -1.816818 1.461527 -0.000073 11 6 0 -3.126446 -0.131191 0.000016 12 1 0 -3.267770 -1.197721 0.000052 13 1 0 -4.003758 0.490958 0.000046 14 6 0 3.126446 0.131191 -0.000016 15 1 0 3.267770 1.197721 -0.000052 16 1 0 4.003758 -0.490958 -0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1187400 1.2700758 1.2158751 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0087986117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.000001 -0.001025 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. 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(RHF) = -232.975707298 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001044735 0.008794586 -0.000004064 2 1 0.000582365 -0.002566552 -0.000286970 3 1 0.000577528 -0.002567990 0.000286172 4 6 -0.001044735 -0.008794586 0.000004064 5 1 -0.000582365 0.002566552 0.000286970 6 1 -0.000577528 0.002567990 -0.000286172 7 6 -0.006963175 0.002102620 0.000003129 8 1 -0.001264115 -0.001655539 -0.000000924 9 6 0.006963175 -0.002102620 -0.000003129 10 1 0.001264115 0.001655539 0.000000924 11 6 -0.001440293 0.000655557 0.000003146 12 1 -0.002999073 -0.000833994 0.000000296 13 1 -0.000888376 -0.001717050 -0.000001741 14 6 0.001440293 -0.000655557 -0.000003146 15 1 0.002999073 0.000833994 -0.000000296 16 1 0.000888376 0.001717050 0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.008794586 RMS 0.002627041 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 0.005642770 RMS 0.001828815 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.03D-03 DEPred=-8.20D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2204D-01 Trust test= 9.80D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01232 0.01232 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03903 Eigenvalues --- 0.03903 0.05200 0.05296 0.09298 0.09319 Eigenvalues --- 0.12825 0.12825 0.15023 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.20843 0.22000 Eigenvalues --- 0.22000 0.23491 0.27760 0.28519 0.28741 Eigenvalues --- 0.36531 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37336 Eigenvalues --- 0.53930 0.61845 RFO step: Lambda=-9.81541401D-04 EMin= 2.36828657D-03 Quartic linear search produced a step of 0.02319. Iteration 1 RMS(Cart)= 0.01782725 RMS(Int)= 0.00016302 Iteration 2 RMS(Cart)= 0.00018091 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000444 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05004 0.00128 0.00065 0.00439 0.00504 2.05508 R2 2.05004 0.00129 0.00065 0.00439 0.00504 2.05508 R3 2.90942 -0.00497 -0.00002 -0.01776 -0.01778 2.89163 R4 2.87630 -0.00371 -0.00079 -0.01427 -0.01506 2.86124 R5 2.05004 0.00128 0.00065 0.00439 0.00504 2.05508 R6 2.05004 0.00129 0.00065 0.00439 0.00504 2.05508 R7 2.87630 -0.00371 -0.00079 -0.01427 -0.01506 2.86124 R8 2.03459 0.00177 0.00029 0.00523 0.00552 2.04011 R9 2.48512 0.00564 -0.00176 0.00829 0.00653 2.49165 R10 2.03459 0.00177 0.00029 0.00523 0.00552 2.04011 R11 2.48512 0.00564 -0.00176 0.00829 0.00653 2.49165 R12 2.03307 0.00122 0.00026 0.00369 0.00394 2.03701 R13 2.03244 -0.00027 0.00024 -0.00041 -0.00017 2.03227 R14 2.03307 0.00122 0.00026 0.00369 0.00394 2.03701 R15 2.03244 -0.00027 0.00024 -0.00041 -0.00017 2.03227 A1 1.88097 -0.00166 -0.00069 -0.02203 -0.02274 1.85824 A2 1.90264 0.00079 -0.00018 0.00300 0.00281 1.90545 A3 1.89939 0.00140 -0.00026 0.01083 0.01056 1.90995 A4 1.90260 0.00080 -0.00019 0.00305 0.00285 1.90545 A5 1.89941 0.00139 -0.00026 0.01082 0.01055 1.90996 A6 1.97655 -0.00271 0.00153 -0.00669 -0.00517 1.97137 A7 1.90264 0.00079 -0.00018 0.00300 0.00281 1.90545 A8 1.90260 0.00080 -0.00019 0.00305 0.00285 1.90545 A9 1.97655 -0.00271 0.00153 -0.00669 -0.00517 1.97137 A10 1.88097 -0.00166 -0.00069 -0.02203 -0.02274 1.85824 A11 1.89939 0.00140 -0.00026 0.01083 0.01056 1.90995 A12 1.89941 0.00139 -0.00026 0.01082 0.01055 1.90996 A13 2.04573 -0.00244 -0.00108 -0.01462 -0.01570 2.03003 A14 2.16438 0.00265 0.00153 0.01422 0.01575 2.18013 A15 2.07308 -0.00020 -0.00045 0.00040 -0.00005 2.07303 A16 2.04573 -0.00244 -0.00108 -0.01462 -0.01570 2.03003 A17 2.16438 0.00265 0.00153 0.01422 0.01575 2.18013 A18 2.07308 -0.00020 -0.00045 0.00040 -0.00005 2.07303 A19 2.10982 0.00258 0.00027 0.01674 0.01701 2.12682 A20 2.11747 0.00065 0.00058 0.00487 0.00545 2.12292 A21 2.05590 -0.00324 -0.00085 -0.02161 -0.02246 2.03344 A22 2.10982 0.00258 0.00027 0.01674 0.01701 2.12682 A23 2.11747 0.00065 0.00058 0.00487 0.00545 2.12292 A24 2.05590 -0.00324 -0.00085 -0.02161 -0.02246 2.03344 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09259 -0.00109 -0.00105 -0.02301 -0.02406 -1.11665 D3 1.02450 -0.00055 -0.00053 -0.01150 -0.01202 1.01248 D4 1.09259 0.00109 0.00105 0.02301 0.02406 1.11665 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02450 0.00054 0.00053 0.01151 0.01204 -1.01246 D7 -1.02450 0.00055 0.00053 0.01150 0.01202 -1.01248 D8 1.02450 -0.00054 -0.00053 -0.01151 -0.01204 1.01246 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.11903 0.00021 0.00057 0.00718 0.00775 2.12678 D11 -1.02258 0.00021 0.00057 0.00721 0.00778 -1.01480 D12 -2.11877 -0.00021 -0.00057 -0.00706 -0.00762 -2.12639 D13 1.02280 -0.00021 -0.00057 -0.00703 -0.00759 1.01521 D14 0.00011 0.00000 0.00000 0.00009 0.00009 0.00020 D15 -3.14150 0.00000 0.00000 0.00012 0.00012 -3.14138 D16 -0.00011 0.00000 0.00000 -0.00009 -0.00009 -0.00020 D17 3.14150 0.00000 0.00000 -0.00012 -0.00012 3.14138 D18 -2.11903 -0.00021 -0.00057 -0.00718 -0.00775 -2.12678 D19 1.02258 -0.00021 -0.00057 -0.00721 -0.00778 1.01480 D20 2.11877 0.00021 0.00057 0.00706 0.00762 2.12639 D21 -1.02280 0.00021 0.00057 0.00703 0.00759 -1.01521 D22 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D23 -3.14157 0.00000 0.00000 -0.00004 -0.00005 3.14157 D24 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D25 0.00005 0.00000 0.00000 -0.00007 -0.00008 -0.00003 D26 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D27 3.14157 0.00000 0.00000 0.00004 0.00005 -3.14157 D28 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14158 D29 -0.00005 0.00000 0.00000 0.00007 0.00008 0.00003 Item Value Threshold Converged? Maximum Force 0.005643 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.054264 0.001800 NO RMS Displacement 0.017842 0.001200 NO Predicted change in Energy=-5.011594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629550 -0.434781 -0.000081 2 1 0 -0.614269 -1.085602 0.871044 3 1 0 -0.614171 -1.085427 -0.871337 4 6 0 0.629550 0.434781 0.000081 5 1 0 0.614269 1.085602 -0.871044 6 1 0 0.614171 1.085427 0.871337 7 6 0 1.907685 -0.376937 0.000061 8 1 0 1.792838 -1.450393 0.000133 9 6 0 -1.907685 0.376937 -0.000061 10 1 0 -1.792838 1.450393 -0.000133 11 6 0 -3.124348 -0.131233 0.000045 12 1 0 -3.296485 -1.195339 0.000134 13 1 0 -3.997727 0.496270 0.000033 14 6 0 3.124348 0.131233 -0.000045 15 1 0 3.296485 1.195339 -0.000134 16 1 0 3.997727 -0.496270 -0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087502 0.000000 3 H 1.087504 1.742381 0.000000 4 C 1.530186 2.148774 2.148777 0.000000 5 H 2.148774 3.042747 2.494481 1.087502 0.000000 6 H 2.148777 2.494481 3.042753 1.087504 1.742381 7 C 2.537894 2.760628 2.760625 1.514105 2.137936 8 H 2.626677 2.585677 2.585799 2.215202 2.929035 9 C 1.514105 2.137936 2.137945 2.537894 2.760628 10 H 2.215202 2.929035 2.928930 2.626677 2.585677 11 C 2.513197 2.823111 2.823257 3.796330 4.027001 12 H 2.773264 2.822199 2.822472 4.251005 4.610384 13 H 3.494492 3.835201 3.835297 4.627686 4.730391 14 C 3.796330 4.027001 4.026901 2.513197 2.823111 15 H 4.251005 4.610384 4.610219 2.773264 2.822199 16 H 4.627686 4.730391 4.730315 3.494492 3.835201 6 7 8 9 10 6 H 0.000000 7 C 2.137945 0.000000 8 H 2.928930 1.079581 0.000000 9 C 2.760625 3.889135 4.127106 0.000000 10 H 2.585799 4.127106 4.612118 1.079581 0.000000 11 C 4.026901 5.038027 5.091061 1.318524 2.067476 12 H 4.610219 5.268127 5.095711 2.097813 3.043164 13 H 4.730315 5.969621 6.109021 2.093446 2.402475 14 C 2.823257 1.318524 2.067476 5.038027 5.091061 15 H 2.822472 2.097813 3.043164 5.268127 5.095711 16 H 3.835297 2.093446 2.402475 5.969621 6.109021 11 12 13 14 15 11 C 0.000000 12 H 1.077939 0.000000 13 H 1.075431 1.831196 0.000000 14 C 6.254205 6.556439 7.131424 0.000000 15 H 6.556439 7.013031 7.327635 1.077939 0.000000 16 H 7.131424 7.327635 8.056825 1.075431 1.831196 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629550 -0.434781 -0.000081 2 1 0 -0.614269 -1.085602 0.871044 3 1 0 -0.614171 -1.085427 -0.871337 4 6 0 0.629550 0.434781 0.000081 5 1 0 0.614269 1.085602 -0.871044 6 1 0 0.614171 1.085427 0.871337 7 6 0 1.907685 -0.376937 0.000061 8 1 0 1.792838 -1.450393 0.000133 9 6 0 -1.907685 0.376937 -0.000061 10 1 0 -1.792838 1.450393 -0.000133 11 6 0 -3.124348 -0.131233 0.000045 12 1 0 -3.296485 -1.195339 0.000134 13 1 0 -3.997727 0.496270 0.000033 14 6 0 3.124348 0.131233 -0.000045 15 1 0 3.296485 1.195339 -0.000134 16 1 0 3.997727 -0.496270 -0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2470163 1.2752145 1.2207942 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2659707604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.03D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000533 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. 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(RHF) = -232.976223379 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010661 -0.000185523 0.000001399 2 1 0.000076666 -0.000216597 -0.000277215 3 1 0.000076959 -0.000214775 0.000276595 4 6 0.000010661 0.000185523 -0.000001399 5 1 -0.000076666 0.000216597 0.000277215 6 1 -0.000076959 0.000214775 -0.000276595 7 6 0.000086021 -0.000113960 -0.000001098 8 1 0.000412406 0.000305776 0.000001689 9 6 -0.000086021 0.000113960 0.000001098 10 1 -0.000412406 -0.000305776 -0.000001689 11 6 0.000327429 0.000203491 -0.000000797 12 1 -0.000185822 0.000296508 0.000000003 13 1 -0.000024204 -0.000068810 0.000000792 14 6 -0.000327429 -0.000203491 0.000000797 15 1 0.000185822 -0.000296508 -0.000000003 16 1 0.000024204 0.000068810 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412406 RMS 0.000188535 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 0.000658898 RMS 0.000224573 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.16D-04 DEPred=-5.01D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 8.4853D-01 2.5911D-01 Trust test= 1.03D+00 RLast= 8.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01241 0.01241 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03876 Eigenvalues --- 0.03876 0.04933 0.05279 0.09283 0.09298 Eigenvalues --- 0.12825 0.12825 0.14563 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16339 0.20082 0.21941 Eigenvalues --- 0.22000 0.23362 0.28519 0.28553 0.29263 Eigenvalues --- 0.36972 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37253 0.37470 Eigenvalues --- 0.53930 0.62497 RFO step: Lambda=-1.83837542D-05 EMin= 2.36828427D-03 Quartic linear search produced a step of 0.03842. Iteration 1 RMS(Cart)= 0.00323393 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05508 -0.00009 0.00019 -0.00028 -0.00009 2.05499 R2 2.05508 -0.00009 0.00019 -0.00028 -0.00009 2.05500 R3 2.89163 0.00041 -0.00068 0.00177 0.00109 2.89272 R4 2.86124 0.00045 -0.00058 0.00182 0.00124 2.86248 R5 2.05508 -0.00009 0.00019 -0.00028 -0.00009 2.05499 R6 2.05508 -0.00009 0.00019 -0.00028 -0.00009 2.05500 R7 2.86124 0.00045 -0.00058 0.00182 0.00124 2.86248 R8 2.04011 -0.00035 0.00021 -0.00104 -0.00082 2.03929 R9 2.49165 -0.00027 0.00025 -0.00078 -0.00053 2.49112 R10 2.04011 -0.00035 0.00021 -0.00104 -0.00082 2.03929 R11 2.49165 -0.00027 0.00025 -0.00078 -0.00053 2.49112 R12 2.03701 -0.00026 0.00015 -0.00078 -0.00062 2.03638 R13 2.03227 -0.00002 -0.00001 -0.00004 -0.00004 2.03223 R14 2.03701 -0.00026 0.00015 -0.00078 -0.00062 2.03638 R15 2.03227 -0.00002 -0.00001 -0.00004 -0.00004 2.03223 A1 1.85824 -0.00024 -0.00087 -0.00309 -0.00397 1.85427 A2 1.90545 0.00010 0.00011 0.00042 0.00053 1.90597 A3 1.90995 0.00017 0.00041 0.00135 0.00176 1.91171 A4 1.90545 0.00010 0.00011 0.00041 0.00052 1.90597 A5 1.90996 0.00017 0.00041 0.00134 0.00175 1.91170 A6 1.97137 -0.00030 -0.00020 -0.00059 -0.00079 1.97058 A7 1.90545 0.00010 0.00011 0.00042 0.00053 1.90597 A8 1.90545 0.00010 0.00011 0.00041 0.00052 1.90597 A9 1.97137 -0.00030 -0.00020 -0.00059 -0.00079 1.97058 A10 1.85824 -0.00024 -0.00087 -0.00309 -0.00397 1.85427 A11 1.90995 0.00017 0.00041 0.00135 0.00176 1.91171 A12 1.90996 0.00017 0.00041 0.00134 0.00175 1.91170 A13 2.03003 0.00011 -0.00060 0.00138 0.00078 2.03081 A14 2.18013 0.00055 0.00060 0.00246 0.00307 2.18320 A15 2.07303 -0.00066 0.00000 -0.00384 -0.00385 2.06918 A16 2.03003 0.00011 -0.00060 0.00138 0.00078 2.03081 A17 2.18013 0.00055 0.00060 0.00246 0.00307 2.18320 A18 2.07303 -0.00066 0.00000 -0.00384 -0.00385 2.06918 A19 2.12682 0.00027 0.00065 0.00149 0.00214 2.12896 A20 2.12292 -0.00006 0.00021 -0.00045 -0.00024 2.12268 A21 2.03344 -0.00020 -0.00086 -0.00104 -0.00190 2.03154 A22 2.12682 0.00027 0.00065 0.00149 0.00214 2.12896 A23 2.12292 -0.00006 0.00021 -0.00045 -0.00024 2.12268 A24 2.03344 -0.00020 -0.00086 -0.00104 -0.00190 2.03154 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11665 -0.00018 -0.00092 -0.00324 -0.00416 -1.12081 D3 1.01248 -0.00009 -0.00046 -0.00163 -0.00209 1.01038 D4 1.11665 0.00018 0.00092 0.00324 0.00416 1.12081 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01246 0.00009 0.00046 0.00161 0.00207 -1.01039 D7 -1.01248 0.00009 0.00046 0.00163 0.00209 -1.01038 D8 1.01246 -0.00009 -0.00046 -0.00161 -0.00207 1.01039 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.12678 0.00005 0.00030 0.00134 0.00164 2.12842 D11 -1.01480 0.00005 0.00030 0.00131 0.00161 -1.01319 D12 -2.12639 -0.00004 -0.00029 -0.00085 -0.00114 -2.12754 D13 1.01521 -0.00005 -0.00029 -0.00088 -0.00117 1.01404 D14 0.00020 0.00000 0.00000 0.00023 0.00024 0.00044 D15 -3.14138 0.00000 0.00000 0.00020 0.00021 -3.14118 D16 -0.00020 0.00000 0.00000 -0.00023 -0.00024 -0.00044 D17 3.14138 0.00000 0.00000 -0.00020 -0.00021 3.14118 D18 -2.12678 -0.00005 -0.00030 -0.00134 -0.00164 -2.12842 D19 1.01480 -0.00005 -0.00030 -0.00131 -0.00161 1.01319 D20 2.12639 0.00004 0.00029 0.00085 0.00114 2.12754 D21 -1.01521 0.00005 0.00029 0.00088 0.00117 -1.01404 D22 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D23 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D24 3.14158 0.00000 0.00000 0.00002 0.00001 3.14159 D25 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D26 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D27 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D28 -3.14158 0.00000 0.00000 -0.00002 -0.00001 -3.14159 D29 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.011375 0.001800 NO RMS Displacement 0.003234 0.001200 NO Predicted change in Energy=-9.931955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629002 -0.436081 -0.000155 2 1 0 -0.612060 -1.088648 0.869574 3 1 0 -0.611868 -1.088295 -0.870146 4 6 0 0.629002 0.436081 0.000155 5 1 0 0.612060 1.088648 -0.869574 6 1 0 0.611868 1.088295 0.870146 7 6 0 1.908509 -0.374696 0.000134 8 1 0 1.795628 -1.447921 0.000333 9 6 0 -1.908509 0.374696 -0.000134 10 1 0 -1.795628 1.447921 -0.000333 11 6 0 -3.125957 -0.130862 0.000084 12 1 0 -3.302505 -1.193910 0.000288 13 1 0 -3.997874 0.498634 0.000075 14 6 0 3.125957 0.130862 -0.000084 15 1 0 3.302505 1.193910 -0.000288 16 1 0 3.997874 -0.498634 -0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087456 0.000000 3 H 1.087457 1.739720 0.000000 4 C 1.530764 2.149633 2.149628 0.000000 5 H 2.149633 3.043637 2.497415 1.087456 0.000000 6 H 2.149628 2.497415 3.043631 1.087457 1.739720 7 C 2.538253 2.760240 2.760238 1.514760 2.139755 8 H 2.627289 2.584882 2.585169 2.215960 2.931170 9 C 1.514760 2.139755 2.139753 2.538253 2.760240 10 H 2.215960 2.931170 2.930914 2.627289 2.584882 11 C 2.515541 2.827198 2.827477 3.797518 4.026944 12 H 2.778835 2.829352 2.829901 4.256009 4.614168 13 H 3.496140 3.839171 3.839358 4.627299 4.728202 14 C 3.797518 4.026944 4.026747 2.515541 2.827198 15 H 4.256009 4.614168 4.613830 2.778835 2.829352 16 H 4.627299 4.728202 4.728049 3.496140 3.839171 6 7 8 9 10 6 H 0.000000 7 C 2.139753 0.000000 8 H 2.930914 1.079146 0.000000 9 C 2.760238 3.889887 4.128264 0.000000 10 H 2.585169 4.128264 4.613352 1.079146 0.000000 11 C 4.026747 5.040368 5.094766 1.318244 2.064542 12 H 4.613830 5.275015 5.104456 2.098511 3.041373 13 H 4.728049 5.970601 6.111770 2.093037 2.398132 14 C 2.827477 1.318244 2.064542 5.040368 5.094766 15 H 2.829901 2.098511 3.041373 5.275015 5.104456 16 H 3.839358 2.093037 2.398132 5.970601 6.111770 11 12 13 14 15 11 C 0.000000 12 H 1.077608 0.000000 13 H 1.075409 1.829820 0.000000 14 C 6.257390 6.563547 7.133318 0.000000 15 H 6.563547 7.023378 7.333413 1.077608 0.000000 16 H 7.133318 7.333413 8.057700 1.075409 1.829820 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629002 -0.436081 -0.000155 2 1 0 -0.612060 -1.088648 0.869574 3 1 0 -0.611868 -1.088295 -0.870146 4 6 0 0.629002 0.436081 0.000155 5 1 0 0.612060 1.088648 -0.869574 6 1 0 0.611868 1.088295 0.870146 7 6 0 1.908509 -0.374696 0.000134 8 1 0 1.795628 -1.447921 0.000333 9 6 0 -1.908509 0.374696 -0.000134 10 1 0 -1.795628 1.447921 -0.000333 11 6 0 -3.125957 -0.130862 0.000084 12 1 0 -3.302505 -1.193910 0.000288 13 1 0 -3.997874 0.498634 0.000075 14 6 0 3.125957 0.130862 -0.000084 15 1 0 3.302505 1.193910 -0.000288 16 1 0 3.997874 -0.498634 -0.000075 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2611574 1.2739840 1.2196580 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2117313911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.04D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000088 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. 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(RHF) = -232.976232528 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000101923 -0.000099954 -0.000000288 2 1 -0.000026484 0.000082052 0.000023928 3 1 -0.000025142 0.000082758 -0.000025923 4 6 0.000101923 0.000099954 0.000000288 5 1 0.000026484 -0.000082052 -0.000023928 6 1 0.000025142 -0.000082758 0.000025923 7 6 -0.000261369 0.000021993 0.000000290 8 1 0.000003048 0.000001708 0.000001045 9 6 0.000261369 -0.000021993 -0.000000290 10 1 -0.000003048 -0.000001708 -0.000001045 11 6 -0.000064732 -0.000139445 0.000002238 12 1 -0.000028836 -0.000009967 0.000000484 13 1 0.000018596 0.000057416 -0.000000898 14 6 0.000064732 0.000139445 -0.000002238 15 1 0.000028836 0.000009967 -0.000000484 16 1 -0.000018596 -0.000057416 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261369 RMS 0.000074600 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 0.000216800 RMS 0.000050332 Search for a local minimum. Step number 4 out of a maximum of 78 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 1 2 3 4 DE= -9.15D-06 DEPred=-9.93D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 8.4853D-01 4.1064D-02 Trust test= 9.21D-01 RLast= 1.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01238 0.01238 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03870 Eigenvalues --- 0.03870 0.05275 0.05508 0.09282 0.09315 Eigenvalues --- 0.12826 0.12826 0.13463 0.15721 0.16000 Eigenvalues --- 0.16000 0.16000 0.16442 0.19523 0.21930 Eigenvalues --- 0.22000 0.23282 0.28519 0.28837 0.30810 Eigenvalues --- 0.36657 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37284 0.37572 Eigenvalues --- 0.53930 0.63203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.50783313D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92848 0.07152 Iteration 1 RMS(Cart)= 0.00048593 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.55D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05499 -0.00003 0.00001 -0.00008 -0.00008 2.05492 R2 2.05500 -0.00003 0.00001 -0.00008 -0.00007 2.05492 R3 2.89272 0.00000 -0.00008 0.00016 0.00008 2.89281 R4 2.86248 -0.00022 -0.00009 -0.00056 -0.00065 2.86183 R5 2.05499 -0.00003 0.00001 -0.00008 -0.00008 2.05492 R6 2.05500 -0.00003 0.00001 -0.00008 -0.00007 2.05492 R7 2.86248 -0.00022 -0.00009 -0.00056 -0.00065 2.86183 R8 2.03929 0.00000 0.00006 -0.00010 -0.00004 2.03925 R9 2.49112 0.00010 0.00004 0.00008 0.00012 2.49124 R10 2.03929 0.00000 0.00006 -0.00010 -0.00004 2.03925 R11 2.49112 0.00010 0.00004 0.00008 0.00012 2.49124 R12 2.03638 0.00001 0.00004 -0.00003 0.00001 2.03640 R13 2.03223 0.00002 0.00000 0.00005 0.00005 2.03228 R14 2.03638 0.00001 0.00004 -0.00003 0.00001 2.03640 R15 2.03223 0.00002 0.00000 0.00005 0.00005 2.03228 A1 1.85427 0.00004 0.00028 0.00042 0.00071 1.85498 A2 1.90597 0.00001 -0.00004 0.00009 0.00005 1.90602 A3 1.91171 -0.00002 -0.00013 -0.00011 -0.00024 1.91147 A4 1.90597 0.00001 -0.00004 0.00009 0.00005 1.90602 A5 1.91170 -0.00002 -0.00012 -0.00011 -0.00024 1.91147 A6 1.97058 -0.00002 0.00006 -0.00032 -0.00027 1.97031 A7 1.90597 0.00001 -0.00004 0.00009 0.00005 1.90602 A8 1.90597 0.00001 -0.00004 0.00009 0.00005 1.90602 A9 1.97058 -0.00002 0.00006 -0.00032 -0.00027 1.97031 A10 1.85427 0.00004 0.00028 0.00042 0.00071 1.85498 A11 1.91171 -0.00002 -0.00013 -0.00011 -0.00024 1.91147 A12 1.91170 -0.00002 -0.00012 -0.00011 -0.00024 1.91147 A13 2.03081 -0.00001 -0.00006 0.00007 0.00001 2.03082 A14 2.18320 0.00002 -0.00022 0.00040 0.00019 2.18338 A15 2.06918 -0.00001 0.00028 -0.00047 -0.00020 2.06899 A16 2.03081 -0.00001 -0.00006 0.00007 0.00001 2.03082 A17 2.18320 0.00002 -0.00022 0.00040 0.00019 2.18338 A18 2.06918 -0.00001 0.00028 -0.00047 -0.00020 2.06899 A19 2.12896 0.00008 -0.00015 0.00064 0.00049 2.12945 A20 2.12268 -0.00010 0.00002 -0.00058 -0.00057 2.12212 A21 2.03154 0.00002 0.00014 -0.00006 0.00008 2.03162 A22 2.12896 0.00008 -0.00015 0.00064 0.00049 2.12945 A23 2.12268 -0.00010 0.00002 -0.00058 -0.00057 2.12212 A24 2.03154 0.00002 0.00014 -0.00006 0.00008 2.03162 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.12081 0.00006 0.00030 0.00060 0.00090 -1.11991 D3 1.01038 0.00003 0.00015 0.00030 0.00045 1.01084 D4 1.12081 -0.00006 -0.00030 -0.00060 -0.00090 1.11991 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01039 -0.00003 -0.00015 -0.00030 -0.00045 -1.01084 D7 -1.01038 -0.00003 -0.00015 -0.00030 -0.00045 -1.01084 D8 1.01039 0.00003 0.00015 0.00030 0.00045 1.01084 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.12842 -0.00002 -0.00012 0.00026 0.00015 2.12857 D11 -1.01319 -0.00002 -0.00012 0.00027 0.00015 -1.01304 D12 -2.12754 0.00002 0.00008 0.00065 0.00073 -2.12681 D13 1.01404 0.00002 0.00008 0.00065 0.00073 1.01477 D14 0.00044 0.00000 -0.00002 0.00046 0.00044 0.00088 D15 -3.14118 0.00000 -0.00001 0.00046 0.00044 -3.14073 D16 -0.00044 0.00000 0.00002 -0.00046 -0.00044 -0.00088 D17 3.14118 0.00000 0.00001 -0.00046 -0.00044 3.14073 D18 -2.12842 0.00002 0.00012 -0.00026 -0.00015 -2.12857 D19 1.01319 0.00002 0.00012 -0.00027 -0.00015 1.01304 D20 2.12754 -0.00002 -0.00008 -0.00065 -0.00073 2.12681 D21 -1.01404 -0.00002 -0.00008 -0.00065 -0.00073 -1.01477 D22 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D23 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D24 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D25 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D26 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D27 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D28 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D29 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-4.098221D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5308 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = -0.0002 ! ! R5 R(4,5) 1.0875 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = -0.0002 ! ! R8 R(7,8) 1.0791 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3182 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0791 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3182 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0776 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0754 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0776 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0754 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.2418 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2043 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.5327 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2039 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.5326 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.9059 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.2043 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2039 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.9059 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.2418 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.5327 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5326 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.3566 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.0879 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.5555 -DE/DX = 0.0 ! ! A16 A(1,9,10) 116.3566 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.0879 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.5555 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9806 -DE/DX = 0.0001 ! ! A20 A(9,11,13) 121.6208 -DE/DX = -0.0001 ! ! A21 A(12,11,13) 116.3986 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9806 -DE/DX = 0.0001 ! ! A23 A(7,14,16) 121.6208 -DE/DX = -0.0001 ! ! A24 A(15,14,16) 116.3986 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.2179 -DE/DX = 0.0001 ! ! D3 D(2,1,4,7) 57.8908 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.2179 -DE/DX = -0.0001 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -57.8913 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -57.8908 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 57.8913 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 121.9497 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -58.0515 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -121.8988 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 58.1 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 0.0251 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -179.9761 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -0.0251 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 179.9761 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -121.9497 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 58.0515 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 121.8988 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -58.1 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.0013 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.9993 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 180.0 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.0005 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.0013 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.9993 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -180.0 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629002 -0.436081 -0.000155 2 1 0 -0.612060 -1.088648 0.869574 3 1 0 -0.611868 -1.088295 -0.870146 4 6 0 0.629002 0.436081 0.000155 5 1 0 0.612060 1.088648 -0.869574 6 1 0 0.611868 1.088295 0.870146 7 6 0 1.908509 -0.374696 0.000134 8 1 0 1.795628 -1.447921 0.000333 9 6 0 -1.908509 0.374696 -0.000134 10 1 0 -1.795628 1.447921 -0.000333 11 6 0 -3.125957 -0.130862 0.000084 12 1 0 -3.302505 -1.193910 0.000288 13 1 0 -3.997874 0.498634 0.000075 14 6 0 3.125957 0.130862 -0.000084 15 1 0 3.302505 1.193910 -0.000288 16 1 0 3.997874 -0.498634 -0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087456 0.000000 3 H 1.087457 1.739720 0.000000 4 C 1.530764 2.149633 2.149628 0.000000 5 H 2.149633 3.043637 2.497415 1.087456 0.000000 6 H 2.149628 2.497415 3.043631 1.087457 1.739720 7 C 2.538253 2.760240 2.760238 1.514760 2.139755 8 H 2.627289 2.584882 2.585169 2.215960 2.931170 9 C 1.514760 2.139755 2.139753 2.538253 2.760240 10 H 2.215960 2.931170 2.930914 2.627289 2.584882 11 C 2.515541 2.827198 2.827477 3.797518 4.026944 12 H 2.778835 2.829352 2.829901 4.256009 4.614168 13 H 3.496140 3.839171 3.839358 4.627299 4.728202 14 C 3.797518 4.026944 4.026747 2.515541 2.827198 15 H 4.256009 4.614168 4.613830 2.778835 2.829352 16 H 4.627299 4.728202 4.728049 3.496140 3.839171 6 7 8 9 10 6 H 0.000000 7 C 2.139753 0.000000 8 H 2.930914 1.079146 0.000000 9 C 2.760238 3.889887 4.128264 0.000000 10 H 2.585169 4.128264 4.613352 1.079146 0.000000 11 C 4.026747 5.040368 5.094766 1.318244 2.064542 12 H 4.613830 5.275015 5.104456 2.098511 3.041373 13 H 4.728049 5.970601 6.111770 2.093037 2.398132 14 C 2.827477 1.318244 2.064542 5.040368 5.094766 15 H 2.829901 2.098511 3.041373 5.275015 5.104456 16 H 3.839358 2.093037 2.398132 5.970601 6.111770 11 12 13 14 15 11 C 0.000000 12 H 1.077608 0.000000 13 H 1.075409 1.829820 0.000000 14 C 6.257390 6.563547 7.133318 0.000000 15 H 6.563547 7.023378 7.333413 1.077608 0.000000 16 H 7.133318 7.333413 8.057700 1.075409 1.829820 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629002 -0.436081 -0.000155 2 1 0 -0.612060 -1.088648 0.869574 3 1 0 -0.611868 -1.088295 -0.870146 4 6 0 0.629002 0.436081 0.000155 5 1 0 0.612060 1.088648 -0.869574 6 1 0 0.611868 1.088295 0.870146 7 6 0 1.908509 -0.374696 0.000134 8 1 0 1.795628 -1.447921 0.000333 9 6 0 -1.908509 0.374696 -0.000134 10 1 0 -1.795628 1.447921 -0.000333 11 6 0 -3.125957 -0.130862 0.000084 12 1 0 -3.302505 -1.193910 0.000288 13 1 0 -3.997874 0.498634 0.000075 14 6 0 3.125957 0.130862 -0.000084 15 1 0 3.302505 1.193910 -0.000288 16 1 0 3.997874 -0.498634 -0.000075 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2611574 1.2739840 1.2196580 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22798 -11.22797 -11.22518 -11.22460 -11.21365 Alpha occ. eigenvalues -- -11.21365 -1.09484 -1.04778 -0.97581 -0.85809 Alpha occ. eigenvalues -- -0.76927 -0.74850 -0.63804 -0.62376 -0.61192 Alpha occ. eigenvalues -- -0.59913 -0.55914 -0.51444 -0.49118 -0.48983 Alpha occ. eigenvalues -- -0.46993 -0.35680 -0.35648 Alpha virt. eigenvalues -- 0.16580 0.19667 0.25678 0.26060 0.27387 Alpha virt. eigenvalues -- 0.28603 0.29879 0.31313 0.33663 0.33947 Alpha virt. eigenvalues -- 0.36853 0.39207 0.42950 0.44460 0.47897 Alpha virt. eigenvalues -- 0.51351 0.56392 0.67180 0.71412 0.76587 Alpha virt. eigenvalues -- 0.77835 0.79347 0.82490 0.83675 0.84075 Alpha virt. eigenvalues -- 0.90614 0.91010 0.91901 0.93946 0.96264 Alpha virt. eigenvalues -- 1.00948 1.02809 1.05877 1.12800 1.14429 Alpha virt. eigenvalues -- 1.14574 1.16681 1.17135 1.17885 1.20752 Alpha virt. eigenvalues -- 1.20786 1.22956 1.23911 1.28961 1.29560 Alpha virt. eigenvalues -- 1.37862 1.42871 1.49783 1.51041 1.55190 Alpha virt. eigenvalues -- 1.60379 1.75473 1.76556 1.91725 1.95036 Alpha virt. eigenvalues -- 1.98241 2.01492 2.12281 2.16670 2.20925 Alpha virt. eigenvalues -- 2.25625 2.27144 2.30035 2.33926 2.38461 Alpha virt. eigenvalues -- 2.46802 2.47450 2.55812 2.57423 2.58463 Alpha virt. eigenvalues -- 2.58825 2.63853 2.82035 2.82389 2.86586 Alpha virt. eigenvalues -- 2.92049 3.01958 3.13959 3.19641 3.27819 Alpha virt. eigenvalues -- 3.34692 4.54755 4.55175 4.62479 4.66313 Alpha virt. eigenvalues -- 4.79269 4.99048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067784 0.396788 0.396782 0.355790 -0.040656 -0.040662 2 H 0.396788 0.534807 -0.029996 -0.040656 0.004471 -0.003426 3 H 0.396782 -0.029996 0.534808 -0.040662 -0.003426 0.004471 4 C 0.355790 -0.040656 -0.040662 5.067784 0.396788 0.396782 5 H -0.040656 0.004471 -0.003426 0.396788 0.534807 -0.029996 6 H -0.040662 -0.003426 0.004471 0.396782 -0.029996 0.534808 7 C -0.047559 -0.002296 -0.002293 0.354421 -0.037934 -0.037929 8 H -0.003632 0.001377 0.001376 -0.044895 0.002712 0.002711 9 C 0.354421 -0.037934 -0.037929 -0.047559 -0.002296 -0.002293 10 H -0.044895 0.002712 0.002711 -0.003632 0.001377 0.001376 11 C -0.053086 -0.004282 -0.004286 0.002282 0.000029 0.000029 12 H -0.003187 0.001110 0.001109 0.000039 0.000003 0.000003 13 H 0.002758 -0.000065 -0.000065 -0.000083 -0.000002 -0.000002 14 C 0.002282 0.000029 0.000029 -0.053086 -0.004282 -0.004286 15 H 0.000039 0.000003 0.000003 -0.003187 0.001110 0.001109 16 H -0.000083 -0.000002 -0.000002 0.002758 -0.000065 -0.000065 7 8 9 10 11 12 1 C -0.047559 -0.003632 0.354421 -0.044895 -0.053086 -0.003187 2 H -0.002296 0.001377 -0.037934 0.002712 -0.004282 0.001110 3 H -0.002293 0.001376 -0.037929 0.002711 -0.004286 0.001109 4 C 0.354421 -0.044895 -0.047559 -0.003632 0.002282 0.000039 5 H -0.037934 0.002712 -0.002296 0.001377 0.000029 0.000003 6 H -0.037929 0.002711 -0.002293 0.001376 0.000029 0.000003 7 C 4.925448 0.396486 0.004124 0.000103 -0.000061 0.000002 8 H 0.396486 0.505479 0.000103 0.000007 -0.000005 0.000000 9 C 0.004124 0.000103 4.925448 0.396486 0.664583 -0.045133 10 H 0.000103 0.000007 0.396486 0.505479 -0.039651 0.003536 11 C -0.000061 -0.000005 0.664583 -0.039651 5.039681 0.397615 12 H 0.000002 0.000000 -0.045133 0.003536 0.397615 0.504131 13 H 0.000001 0.000000 -0.035694 -0.003939 0.395881 -0.028344 14 C 0.664583 -0.039651 -0.000061 -0.000005 0.000001 0.000000 15 H -0.045133 0.003536 0.000002 0.000000 0.000000 0.000000 16 H -0.035694 -0.003939 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002758 0.002282 0.000039 -0.000083 2 H -0.000065 0.000029 0.000003 -0.000002 3 H -0.000065 0.000029 0.000003 -0.000002 4 C -0.000083 -0.053086 -0.003187 0.002758 5 H -0.000002 -0.004282 0.001110 -0.000065 6 H -0.000002 -0.004286 0.001109 -0.000065 7 C 0.000001 0.664583 -0.045133 -0.035694 8 H 0.000000 -0.039651 0.003536 -0.003939 9 C -0.035694 -0.000061 0.000002 0.000001 10 H -0.003939 -0.000005 0.000000 0.000000 11 C 0.395881 0.000001 0.000000 0.000000 12 H -0.028344 0.000000 0.000000 0.000000 13 H 0.493857 0.000000 0.000000 0.000000 14 C 0.000000 5.039681 0.397615 0.395881 15 H 0.000000 0.397615 0.504131 -0.028344 16 H 0.000000 0.395881 -0.028344 0.493857 Mulliken charges: 1 1 C -0.342883 2 H 0.177360 3 H 0.177371 4 C -0.342883 5 H 0.177360 6 H 0.177371 7 C -0.136268 8 H 0.178336 9 C -0.136268 10 H 0.178336 11 C -0.398730 12 H 0.169117 13 H 0.175697 14 C -0.398730 15 H 0.169117 16 H 0.175697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011848 4 C 0.011848 7 C 0.042068 9 C 0.042068 11 C -0.053916 14 C -0.053916 Electronic spatial extent (au): = 968.2042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5217 YY= -36.2232 ZZ= -41.5129 XY= 0.1792 XZ= -0.0005 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2309 YY= 2.5294 ZZ= -2.7603 XY= 0.1792 XZ= -0.0005 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1103.4965 YYYY= -109.5319 ZZZZ= -56.9443 XXXY= -7.8465 XXXZ= -0.0141 YYYX= -1.6061 YYYZ= -0.0016 ZZZX= -0.0001 ZZZY= 0.0027 XXYY= -199.5113 XXZZ= -233.5004 YYZZ= -28.0941 XXYZ= -0.0063 YYXZ= -0.0009 ZZXY= 0.8593 N-N= 2.112117313911D+02 E-N=-9.641400158064D+02 KE= 2.328400477390D+02 Symmetry AG KE= 1.180110912558D+02 Symmetry AU KE= 1.148289564832D+02 1\1\GINC-CX1-29-9-3\FOpt\RHF\6-31G(d)\C6H10\SCAN-USER-1\17-Mar-2014\0\ \# opt freq hf/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C, -0.629001584,-0.4360805091,-0.0001548395\H,-0.6120595687,-1.0886483322 ,0.8695744576\H,-0.6118678332,-1.0882954639,-0.8701458511\C,0.62900158 4,0.4360805091,0.0001548395\H,0.6120595687,1.0886483322,-0.8695744576\ H,0.6118678332,1.0882954639,0.8701458511\C,1.9085094185,-0.3746957713, 0.0001338079\H,1.7956275009,-1.4479212277,0.0003329672\C,-1.9085094185 ,0.3746957713,-0.0001338079\H,-1.7956275009,1.4479212277,-0.0003329672 \C,-3.1259573036,-0.1308620387,0.0000837865\H,-3.3025047211,-1.1939099 583,0.0002884816\H,-3.9978741306,0.4986335103,0.0000752558\C,3.1259573 036,0.1308620387,-0.0000837865\H,3.3025047211,1.1939099583,-0.00028848 16\H,3.9978741306,-0.4986335103,-0.0000752558\\Version=ES64L-G09RevD.0 1\State=1-AG\HF=-232.9762325\RMSD=2.805e-09\RMSF=7.460e-05\Dipole=0.,0 .,0.\Quadrupole=0.1716804,1.8805637,-2.0522441,0.1332623,-0.0003924,-0 .000788\PG=CI [X(C6H10)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 53.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 13:04:27 2014. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.629001584,-0.4360805091,-0.0001548395 H,0,-0.6120595687,-1.0886483322,0.8695744576 H,0,-0.6118678332,-1.0882954639,-0.8701458511 C,0,0.629001584,0.4360805091,0.0001548395 H,0,0.6120595687,1.0886483322,-0.8695744576 H,0,0.6118678332,1.0882954639,0.8701458511 C,0,1.9085094185,-0.3746957713,0.0001338079 H,0,1.7956275009,-1.4479212277,0.0003329672 C,0,-1.9085094185,0.3746957713,-0.0001338079 H,0,-1.7956275009,1.4479212277,-0.0003329672 C,0,-3.1259573036,-0.1308620387,0.0000837865 H,0,-3.3025047211,-1.1939099583,0.0002884816 H,0,-3.9978741306,0.4986335103,0.0000752558 C,0,3.1259573036,0.1308620387,-0.0000837865 H,0,3.3025047211,1.1939099583,-0.0002884816 H,0,3.9978741306,-0.4986335103,-0.0000752558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5308 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5148 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0791 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3182 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0791 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3182 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0776 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0754 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0776 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0754 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.2418 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2043 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.5327 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.2039 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.5326 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 112.9059 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.2043 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.2039 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 112.9059 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.2418 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.5327 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.5326 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 116.3566 calculate D2E/DX2 analytically ! ! A14 A(4,7,14) 125.0879 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 118.5555 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 116.3566 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 125.0879 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.5555 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.9806 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.6208 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.3986 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 121.9806 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 121.6208 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3986 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -64.2179 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 57.8908 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 64.2179 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -57.8913 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) -57.8908 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) 57.8913 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 121.9497 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -58.0515 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -121.8988 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) 58.1 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 0.0251 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,11) -179.9761 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -0.0251 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,14) 179.9761 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) -121.9497 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,14) 58.0515 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 121.8988 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,14) -58.1 calculate D2E/DX2 analytically ! ! D22 D(4,7,14,15) -0.0013 calculate D2E/DX2 analytically ! ! D23 D(4,7,14,16) 179.9993 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) 180.0 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) 0.0005 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) 0.0013 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) -179.9993 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -0.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629002 -0.436081 -0.000155 2 1 0 -0.612060 -1.088648 0.869574 3 1 0 -0.611868 -1.088295 -0.870146 4 6 0 0.629002 0.436081 0.000155 5 1 0 0.612060 1.088648 -0.869574 6 1 0 0.611868 1.088295 0.870146 7 6 0 1.908509 -0.374696 0.000134 8 1 0 1.795628 -1.447921 0.000333 9 6 0 -1.908509 0.374696 -0.000134 10 1 0 -1.795628 1.447921 -0.000333 11 6 0 -3.125957 -0.130862 0.000084 12 1 0 -3.302505 -1.193910 0.000288 13 1 0 -3.997874 0.498634 0.000075 14 6 0 3.125957 0.130862 -0.000084 15 1 0 3.302505 1.193910 -0.000288 16 1 0 3.997874 -0.498634 -0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087456 0.000000 3 H 1.087457 1.739720 0.000000 4 C 1.530764 2.149633 2.149628 0.000000 5 H 2.149633 3.043637 2.497415 1.087456 0.000000 6 H 2.149628 2.497415 3.043631 1.087457 1.739720 7 C 2.538253 2.760240 2.760238 1.514760 2.139755 8 H 2.627289 2.584882 2.585169 2.215960 2.931170 9 C 1.514760 2.139755 2.139753 2.538253 2.760240 10 H 2.215960 2.931170 2.930914 2.627289 2.584882 11 C 2.515541 2.827198 2.827477 3.797518 4.026944 12 H 2.778835 2.829352 2.829901 4.256009 4.614168 13 H 3.496140 3.839171 3.839358 4.627299 4.728202 14 C 3.797518 4.026944 4.026747 2.515541 2.827198 15 H 4.256009 4.614168 4.613830 2.778835 2.829352 16 H 4.627299 4.728202 4.728049 3.496140 3.839171 6 7 8 9 10 6 H 0.000000 7 C 2.139753 0.000000 8 H 2.930914 1.079146 0.000000 9 C 2.760238 3.889887 4.128264 0.000000 10 H 2.585169 4.128264 4.613352 1.079146 0.000000 11 C 4.026747 5.040368 5.094766 1.318244 2.064542 12 H 4.613830 5.275015 5.104456 2.098511 3.041373 13 H 4.728049 5.970601 6.111770 2.093037 2.398132 14 C 2.827477 1.318244 2.064542 5.040368 5.094766 15 H 2.829901 2.098511 3.041373 5.275015 5.104456 16 H 3.839358 2.093037 2.398132 5.970601 6.111770 11 12 13 14 15 11 C 0.000000 12 H 1.077608 0.000000 13 H 1.075409 1.829820 0.000000 14 C 6.257390 6.563547 7.133318 0.000000 15 H 6.563547 7.023378 7.333413 1.077608 0.000000 16 H 7.133318 7.333413 8.057700 1.075409 1.829820 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629002 -0.436081 -0.000155 2 1 0 -0.612060 -1.088648 0.869574 3 1 0 -0.611868 -1.088295 -0.870146 4 6 0 0.629002 0.436081 0.000155 5 1 0 0.612060 1.088648 -0.869574 6 1 0 0.611868 1.088295 0.870146 7 6 0 1.908509 -0.374696 0.000134 8 1 0 1.795628 -1.447921 0.000333 9 6 0 -1.908509 0.374696 -0.000134 10 1 0 -1.795628 1.447921 -0.000333 11 6 0 -3.125957 -0.130862 0.000084 12 1 0 -3.302505 -1.193910 0.000288 13 1 0 -3.997874 0.498634 0.000075 14 6 0 3.125957 0.130862 -0.000084 15 1 0 3.302505 1.193910 -0.000288 16 1 0 3.997874 -0.498634 -0.000075 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2611574 1.2739840 1.2196580 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2117313911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.04D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029954. 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(RHF) = -232.976232528 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0006 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=27974539. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.67D-14 3.33D-08 XBig12= 2.20D+01 2.75D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-14 3.33D-08 XBig12= 1.16D+00 2.42D-01. 3 vectors produced by pass 2 Test12= 6.67D-14 3.33D-08 XBig12= 2.05D-01 1.84D-01. 3 vectors produced by pass 3 Test12= 6.67D-14 3.33D-08 XBig12= 7.88D-03 1.94D-02. 3 vectors produced by pass 4 Test12= 6.67D-14 3.33D-08 XBig12= 8.23D-04 7.31D-03. 3 vectors produced by pass 5 Test12= 6.67D-14 3.33D-08 XBig12= 3.12D-05 1.35D-03. 3 vectors produced by pass 6 Test12= 6.67D-14 3.33D-08 XBig12= 4.31D-07 1.89D-04. 3 vectors produced by pass 7 Test12= 6.67D-14 3.33D-08 XBig12= 8.75D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 6.67D-14 3.33D-08 XBig12= 1.29D-10 2.62D-06. 2 vectors produced by pass 9 Test12= 6.67D-14 3.33D-08 XBig12= 2.18D-12 3.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 29 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 6105 ScalPx= 1.77D+00 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27974907. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 4.73D-02 5.47D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D-03 1.04D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.22D-05 1.94D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.33D-06 1.85D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.69D-08 1.98D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 7.92D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.27D-13 1.14D-07. 5 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 3.92D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 60.38 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22798 -11.22797 -11.22518 -11.22460 -11.21365 Alpha occ. eigenvalues -- -11.21365 -1.09484 -1.04778 -0.97581 -0.85809 Alpha occ. eigenvalues -- -0.76927 -0.74850 -0.63804 -0.62376 -0.61192 Alpha occ. eigenvalues -- -0.59913 -0.55914 -0.51444 -0.49118 -0.48983 Alpha occ. eigenvalues -- -0.46993 -0.35680 -0.35648 Alpha virt. eigenvalues -- 0.16580 0.19667 0.25678 0.26060 0.27387 Alpha virt. eigenvalues -- 0.28603 0.29879 0.31313 0.33663 0.33947 Alpha virt. eigenvalues -- 0.36853 0.39207 0.42950 0.44460 0.47897 Alpha virt. eigenvalues -- 0.51351 0.56392 0.67180 0.71412 0.76587 Alpha virt. eigenvalues -- 0.77835 0.79347 0.82490 0.83675 0.84075 Alpha virt. eigenvalues -- 0.90614 0.91010 0.91901 0.93946 0.96264 Alpha virt. eigenvalues -- 1.00948 1.02809 1.05877 1.12800 1.14429 Alpha virt. eigenvalues -- 1.14574 1.16681 1.17135 1.17885 1.20752 Alpha virt. eigenvalues -- 1.20786 1.22956 1.23911 1.28961 1.29560 Alpha virt. eigenvalues -- 1.37862 1.42871 1.49783 1.51041 1.55190 Alpha virt. eigenvalues -- 1.60379 1.75473 1.76556 1.91725 1.95036 Alpha virt. eigenvalues -- 1.98241 2.01492 2.12281 2.16670 2.20925 Alpha virt. eigenvalues -- 2.25625 2.27144 2.30035 2.33926 2.38461 Alpha virt. eigenvalues -- 2.46802 2.47450 2.55812 2.57423 2.58463 Alpha virt. eigenvalues -- 2.58825 2.63853 2.82035 2.82389 2.86586 Alpha virt. eigenvalues -- 2.92049 3.01958 3.13959 3.19641 3.27819 Alpha virt. eigenvalues -- 3.34692 4.54755 4.55175 4.62479 4.66313 Alpha virt. eigenvalues -- 4.79269 4.99048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067784 0.396788 0.396782 0.355790 -0.040656 -0.040662 2 H 0.396788 0.534807 -0.029996 -0.040656 0.004471 -0.003426 3 H 0.396782 -0.029996 0.534808 -0.040662 -0.003426 0.004471 4 C 0.355790 -0.040656 -0.040662 5.067784 0.396788 0.396782 5 H -0.040656 0.004471 -0.003426 0.396788 0.534807 -0.029996 6 H -0.040662 -0.003426 0.004471 0.396782 -0.029996 0.534808 7 C -0.047559 -0.002296 -0.002293 0.354421 -0.037934 -0.037929 8 H -0.003632 0.001377 0.001376 -0.044895 0.002712 0.002711 9 C 0.354421 -0.037934 -0.037929 -0.047559 -0.002296 -0.002293 10 H -0.044895 0.002712 0.002711 -0.003632 0.001377 0.001376 11 C -0.053086 -0.004282 -0.004286 0.002282 0.000029 0.000029 12 H -0.003187 0.001110 0.001109 0.000039 0.000003 0.000003 13 H 0.002758 -0.000065 -0.000065 -0.000083 -0.000002 -0.000002 14 C 0.002282 0.000029 0.000029 -0.053086 -0.004282 -0.004286 15 H 0.000039 0.000003 0.000003 -0.003187 0.001110 0.001109 16 H -0.000083 -0.000002 -0.000002 0.002758 -0.000065 -0.000065 7 8 9 10 11 12 1 C -0.047559 -0.003632 0.354421 -0.044895 -0.053086 -0.003187 2 H -0.002296 0.001377 -0.037934 0.002712 -0.004282 0.001110 3 H -0.002293 0.001376 -0.037929 0.002711 -0.004286 0.001109 4 C 0.354421 -0.044895 -0.047559 -0.003632 0.002282 0.000039 5 H -0.037934 0.002712 -0.002296 0.001377 0.000029 0.000003 6 H -0.037929 0.002711 -0.002293 0.001376 0.000029 0.000003 7 C 4.925448 0.396486 0.004124 0.000103 -0.000061 0.000002 8 H 0.396486 0.505479 0.000103 0.000007 -0.000005 0.000000 9 C 0.004124 0.000103 4.925448 0.396486 0.664583 -0.045133 10 H 0.000103 0.000007 0.396486 0.505479 -0.039651 0.003536 11 C -0.000061 -0.000005 0.664583 -0.039651 5.039681 0.397615 12 H 0.000002 0.000000 -0.045133 0.003536 0.397615 0.504131 13 H 0.000001 0.000000 -0.035694 -0.003939 0.395881 -0.028344 14 C 0.664583 -0.039651 -0.000061 -0.000005 0.000001 0.000000 15 H -0.045133 0.003536 0.000002 0.000000 0.000000 0.000000 16 H -0.035694 -0.003939 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002758 0.002282 0.000039 -0.000083 2 H -0.000065 0.000029 0.000003 -0.000002 3 H -0.000065 0.000029 0.000003 -0.000002 4 C -0.000083 -0.053086 -0.003187 0.002758 5 H -0.000002 -0.004282 0.001110 -0.000065 6 H -0.000002 -0.004286 0.001109 -0.000065 7 C 0.000001 0.664583 -0.045133 -0.035694 8 H 0.000000 -0.039651 0.003536 -0.003939 9 C -0.035694 -0.000061 0.000002 0.000001 10 H -0.003939 -0.000005 0.000000 0.000000 11 C 0.395881 0.000001 0.000000 0.000000 12 H -0.028344 0.000000 0.000000 0.000000 13 H 0.493857 0.000000 0.000000 0.000000 14 C 0.000000 5.039681 0.397615 0.395881 15 H 0.000000 0.397615 0.504131 -0.028344 16 H 0.000000 0.395881 -0.028344 0.493857 Mulliken charges: 1 1 C -0.342883 2 H 0.177360 3 H 0.177371 4 C -0.342883 5 H 0.177360 6 H 0.177371 7 C -0.136268 8 H 0.178336 9 C -0.136268 10 H 0.178336 11 C -0.398730 12 H 0.169117 13 H 0.175697 14 C -0.398730 15 H 0.169117 16 H 0.175697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011848 4 C 0.011848 7 C 0.042068 9 C 0.042068 11 C -0.053916 14 C -0.053916 APT charges: 1 1 C 0.191062 2 H -0.066781 3 H -0.066792 4 C 0.191062 5 H -0.066781 6 H -0.066792 7 C 0.036819 8 H -0.004576 9 C 0.036819 10 H -0.004576 11 C -0.115104 12 H 0.017544 13 H 0.007826 14 C -0.115104 15 H 0.017544 16 H 0.007826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057490 4 C 0.057490 7 C 0.032243 9 C 0.032243 11 C -0.089733 14 C -0.089733 Electronic spatial extent (au): = 968.2042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5217 YY= -36.2232 ZZ= -41.5129 XY= 0.1792 XZ= -0.0005 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2309 YY= 2.5294 ZZ= -2.7603 XY= 0.1792 XZ= -0.0005 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1103.4965 YYYY= -109.5319 ZZZZ= -56.9443 XXXY= -7.8465 XXXZ= -0.0141 YYYX= -1.6061 YYYZ= -0.0016 ZZZX= -0.0001 ZZZY= 0.0027 XXYY= -199.5113 XXZZ= -233.5004 YYZZ= -28.0941 XXYZ= -0.0063 YYXZ= -0.0009 ZZXY= 0.8593 N-N= 2.112117313911D+02 E-N=-9.641400156290D+02 KE= 2.328400476788D+02 Symmetry AG KE= 1.180110912226D+02 Symmetry AU KE= 1.148289564562D+02 Exact polarizability: 92.079 7.597 55.394 -0.006 -0.004 33.653 Approx polarizability: 64.107 6.985 50.598 -0.005 -0.004 33.839 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -146.6176 -101.7238 -6.5443 0.0004 0.0005 0.0008 Low frequencies --- 4.2029 10.2928 125.0335 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1022386 0.5320683 5.3210333 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AG AU AU Frequencies -- -146.6150 -101.7238 125.0335 Red. masses -- 1.9958 1.9727 2.1419 Frc consts -- 0.0253 0.0120 0.0197 IR Inten -- 0.0000 0.3454 0.0011 Raman Activ -- 15.0914 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.19 2 1 -0.09 -0.17 -0.27 0.02 0.00 0.06 -0.09 0.11 0.27 3 1 0.09 0.17 -0.27 -0.02 0.00 0.06 0.09 -0.11 0.27 4 6 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 0.19 5 1 0.09 0.17 0.27 0.02 0.00 0.06 -0.09 0.11 0.27 6 1 -0.09 -0.17 0.27 -0.02 0.00 0.06 0.09 -0.11 0.27 7 6 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.09 8 1 0.00 0.00 0.36 0.00 0.00 0.44 0.00 0.00 -0.35 9 6 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.09 10 1 0.00 0.00 -0.36 0.00 0.00 0.44 0.00 0.00 -0.35 11 6 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.09 12 1 0.00 0.00 0.33 0.00 0.00 -0.50 0.00 0.00 0.16 13 1 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.34 14 6 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 -0.09 15 1 0.00 0.00 -0.33 0.00 0.00 -0.50 0.00 0.00 0.16 16 1 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.34 4 5 6 AU AG AG Frequencies -- 156.0612 373.6505 401.4903 Red. masses -- 2.8460 2.3932 4.5363 Frc consts -- 0.0408 0.1969 0.4308 IR Inten -- 0.1496 0.0000 0.0000 Raman Activ -- 0.0000 7.2200 5.9652 Depolar (P) -- 0.0000 0.5745 0.2432 Depolar (U) -- 0.0000 0.7298 0.3913 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.19 0.00 0.06 -0.12 0.00 0.11 -0.06 0.00 2 1 0.08 0.18 0.00 0.16 -0.11 0.00 0.15 -0.05 0.01 3 1 0.08 0.18 0.00 0.16 -0.11 0.00 0.15 -0.05 -0.01 4 6 0.03 0.19 0.00 -0.06 0.12 0.00 -0.11 0.06 0.00 5 1 0.08 0.18 0.00 -0.16 0.11 0.00 -0.15 0.05 -0.01 6 1 0.08 0.18 0.00 -0.16 0.11 0.00 -0.15 0.05 0.01 7 6 -0.07 0.03 0.00 -0.03 0.18 0.00 -0.26 0.00 0.00 8 1 -0.24 0.05 0.00 -0.13 0.18 0.00 -0.34 0.01 0.00 9 6 -0.07 0.03 0.00 0.03 -0.18 0.00 0.26 0.00 0.00 10 1 -0.24 0.05 0.00 0.13 -0.18 0.00 0.34 -0.01 0.00 11 6 0.03 -0.20 0.00 -0.08 0.09 0.00 0.28 0.01 0.00 12 1 0.25 -0.24 0.00 -0.40 0.14 0.00 0.32 0.01 0.00 13 1 -0.10 -0.38 0.00 0.10 0.35 0.00 0.26 -0.01 0.00 14 6 0.03 -0.20 0.00 0.08 -0.09 0.00 -0.28 -0.01 0.00 15 1 0.25 -0.24 0.00 0.40 -0.14 0.00 -0.32 -0.01 0.00 16 1 -0.10 -0.38 0.00 -0.10 -0.35 0.00 -0.26 0.01 0.00 7 8 9 AU AU AG Frequencies -- 541.3070 622.6724 623.9775 Red. masses -- 2.4347 1.2270 1.3233 Frc consts -- 0.4203 0.2803 0.3036 IR Inten -- 3.8898 21.8717 0.0000 Raman Activ -- 0.0000 0.0000 28.8703 Depolar (P) -- 0.0000 0.0000 0.7500 Depolar (U) -- 0.0000 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.02 2 1 0.26 0.09 -0.01 0.03 -0.27 -0.20 0.10 -0.16 -0.10 3 1 0.26 0.09 0.01 -0.03 0.27 -0.20 -0.10 0.16 -0.10 4 6 0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 5 1 0.26 0.09 -0.01 0.03 -0.27 -0.20 -0.10 0.16 0.10 6 1 0.26 0.09 0.01 -0.03 0.27 -0.20 0.10 -0.16 0.10 7 6 -0.03 -0.15 0.00 0.00 0.00 0.10 0.00 0.00 -0.11 8 1 -0.08 -0.14 0.00 0.00 0.00 -0.20 0.00 0.00 0.25 9 6 -0.03 -0.15 0.00 0.00 0.00 0.10 0.00 0.00 0.11 10 1 -0.08 -0.14 0.00 0.00 0.00 -0.20 0.00 0.00 -0.25 11 6 -0.12 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 12 1 -0.43 0.07 0.00 0.00 0.00 0.22 0.00 0.00 0.28 13 1 0.06 0.27 0.00 0.00 0.00 -0.41 0.00 0.00 -0.50 14 6 -0.12 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 15 1 -0.43 0.07 0.00 0.00 0.00 0.22 0.00 0.00 -0.28 16 1 0.06 0.27 0.00 0.00 0.00 -0.41 0.00 0.00 0.50 10 11 12 AU AU AG Frequencies -- 843.5957 989.2683 991.0728 Red. masses -- 1.2816 2.2341 1.7062 Frc consts -- 0.5374 1.2882 0.9874 IR Inten -- 2.9199 0.0122 0.0000 Raman Activ -- 0.0000 0.0000 12.0920 Depolar (P) -- 0.0000 0.0000 0.2088 Depolar (U) -- 0.0000 0.0000 0.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.15 -0.09 0.00 0.03 -0.14 0.00 2 1 -0.22 -0.34 -0.17 0.19 -0.10 0.00 0.13 -0.13 0.01 3 1 0.22 0.34 -0.17 0.19 -0.10 0.00 0.13 -0.13 -0.01 4 6 0.00 0.00 0.08 0.15 -0.09 0.00 -0.03 0.14 0.00 5 1 -0.22 -0.34 -0.17 0.19 -0.10 0.00 -0.13 0.13 -0.01 6 1 0.22 0.34 -0.17 0.19 -0.10 0.00 -0.13 0.13 0.01 7 6 0.00 0.00 -0.07 -0.07 0.08 0.00 0.04 -0.05 0.00 8 1 0.00 0.00 0.07 0.05 0.08 0.00 -0.19 -0.03 0.00 9 6 0.00 0.00 -0.07 -0.07 0.08 0.00 -0.04 0.05 0.00 10 1 0.00 0.00 0.07 0.05 0.08 0.00 0.19 0.03 0.00 11 6 0.00 0.00 0.00 -0.11 0.05 0.00 -0.06 0.06 0.00 12 1 0.00 0.00 -0.14 0.30 -0.02 0.00 0.38 -0.02 0.00 13 1 0.00 0.00 0.28 -0.38 -0.33 0.00 -0.34 -0.32 0.00 14 6 0.00 0.00 0.00 -0.11 0.05 0.00 0.06 -0.06 0.00 15 1 0.00 0.00 -0.14 0.30 -0.02 0.00 -0.38 0.02 0.00 16 1 0.00 0.00 0.28 -0.38 -0.33 0.00 0.34 0.32 0.00 13 14 15 AG AU AG Frequencies -- 1065.3548 1069.4474 1119.1259 Red. masses -- 1.3238 1.3373 1.1153 Frc consts -- 0.8852 0.9012 0.8230 IR Inten -- 0.0000 88.8182 0.0000 Raman Activ -- 4.6458 0.0000 0.7494 Depolar (P) -- 0.7500 0.0000 0.7500 Depolar (U) -- 0.8571 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.07 2 1 -0.06 0.08 0.03 0.05 0.00 0.00 -0.10 0.16 0.06 3 1 0.06 -0.08 0.03 -0.05 0.00 0.00 0.10 -0.16 0.06 4 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.07 5 1 0.06 -0.08 -0.03 0.05 0.00 0.00 0.10 -0.16 -0.06 6 1 -0.06 0.08 -0.03 -0.05 0.00 0.00 -0.10 0.16 -0.06 7 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.46 9 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.46 11 6 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 -0.01 12 1 0.00 0.00 -0.46 0.00 0.00 0.51 0.00 0.00 0.39 13 1 0.00 0.00 -0.51 0.00 0.00 0.46 0.00 0.00 -0.23 14 6 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 0.01 15 1 0.00 0.00 0.46 0.00 0.00 0.51 0.00 0.00 -0.39 16 1 0.00 0.00 0.51 0.00 0.00 0.46 0.00 0.00 0.23 16 17 18 AU AG AG Frequencies -- 1131.7994 1134.3370 1168.6481 Red. masses -- 1.0817 2.5618 1.7317 Frc consts -- 0.8164 1.9422 1.3934 IR Inten -- 24.2884 0.0000 0.0000 Raman Activ -- 0.0000 4.2574 3.2952 Depolar (P) -- 0.0000 0.6713 0.7500 Depolar (U) -- 0.0000 0.8034 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.23 0.12 0.00 0.00 0.00 0.13 2 1 -0.09 0.00 0.00 0.41 0.13 0.00 0.14 -0.32 -0.11 3 1 0.09 0.00 0.00 0.41 0.13 0.00 -0.14 0.32 -0.11 4 6 0.00 0.00 -0.01 -0.23 -0.12 0.00 0.00 0.00 -0.13 5 1 -0.09 0.00 0.00 -0.41 -0.13 0.00 -0.14 0.32 0.11 6 1 0.09 0.00 0.00 -0.41 -0.13 0.00 0.14 -0.32 0.11 7 6 0.00 0.00 -0.06 0.03 -0.05 0.00 0.00 0.00 0.12 8 1 0.00 0.00 0.55 0.21 -0.08 0.00 0.00 0.00 -0.42 9 6 0.00 0.00 -0.06 -0.03 0.05 0.00 0.00 0.00 -0.12 10 1 0.00 0.00 0.55 -0.21 0.08 0.00 0.00 0.00 0.42 11 6 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.03 12 1 0.00 0.00 0.32 -0.05 0.00 0.00 0.00 0.00 0.06 13 1 0.00 0.00 -0.27 -0.06 -0.02 0.00 0.00 0.00 -0.14 14 6 0.00 0.00 0.01 0.04 0.00 0.00 0.00 0.00 -0.03 15 1 0.00 0.00 0.32 0.05 0.00 0.00 0.00 0.00 -0.06 16 1 0.00 0.00 -0.27 0.06 0.02 0.00 0.00 0.00 0.14 19 20 21 AU AG AU Frequencies -- 1196.4888 1270.1063 1307.5982 Red. masses -- 1.7080 2.2191 1.1594 Frc consts -- 1.4407 2.1091 1.1679 IR Inten -- 2.1263 0.0000 0.4238 Raman Activ -- 0.0000 5.1339 0.0000 Depolar (P) -- 0.0000 0.3967 0.0000 Depolar (U) -- 0.0000 0.5680 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 0.00 -0.02 0.16 0.00 0.00 0.00 0.05 2 1 -0.09 -0.07 0.00 -0.05 0.14 -0.01 0.48 -0.11 -0.04 3 1 -0.09 -0.07 0.00 -0.05 0.14 0.02 -0.48 0.11 -0.04 4 6 0.08 -0.07 0.00 0.02 -0.16 0.00 0.00 0.00 0.05 5 1 -0.09 -0.07 0.00 0.05 -0.14 0.01 0.48 -0.11 -0.04 6 1 -0.09 -0.07 0.00 0.05 -0.14 -0.02 -0.48 0.11 -0.04 7 6 -0.04 0.12 0.00 -0.05 0.14 0.00 0.00 0.00 -0.06 8 1 -0.43 0.16 0.00 -0.39 0.18 0.00 0.00 0.00 0.10 9 6 -0.04 0.12 0.00 0.05 -0.14 0.00 0.00 0.00 -0.06 10 1 -0.43 0.16 0.00 0.39 -0.18 0.00 0.00 0.00 0.10 11 6 0.02 -0.07 0.00 -0.05 0.07 0.00 0.00 0.00 0.01 12 1 -0.37 0.00 0.00 0.32 0.00 0.00 0.00 0.00 -0.02 13 1 0.22 0.22 0.00 -0.25 -0.22 0.00 0.00 0.00 0.01 14 6 0.02 -0.07 0.00 0.05 -0.07 0.00 0.00 0.00 0.01 15 1 -0.37 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 -0.02 16 1 0.22 0.22 0.00 0.25 0.22 0.00 0.00 0.00 0.01 22 23 24 AU AG AG Frequencies -- 1400.1935 1442.5686 1450.9230 Red. masses -- 1.2991 1.1047 1.2674 Frc consts -- 1.5006 1.3545 1.5720 IR Inten -- 35.1389 0.0000 0.0000 Raman Activ -- 0.0000 18.5420 49.8055 Depolar (P) -- 0.0000 0.7500 0.3596 Depolar (U) -- 0.0000 0.8571 0.5290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.00 0.00 0.00 0.06 0.01 -0.01 0.00 2 1 0.46 -0.01 0.00 -0.48 -0.12 -0.02 -0.08 -0.01 0.00 3 1 0.46 -0.01 0.00 0.48 0.12 -0.02 -0.07 -0.01 0.00 4 6 -0.08 -0.03 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 5 1 0.46 -0.01 0.00 0.48 0.12 0.02 0.08 0.01 0.00 6 1 0.46 -0.01 0.00 -0.48 -0.12 0.02 0.07 0.01 0.00 7 6 -0.03 0.05 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 8 1 0.16 0.03 0.00 0.00 0.00 0.01 0.61 0.01 0.00 9 6 -0.03 0.05 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 10 1 0.16 0.03 0.00 0.00 0.00 -0.01 -0.61 -0.01 0.00 11 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.03 0.08 0.00 12 1 -0.08 -0.01 0.00 0.00 0.00 0.01 0.31 0.03 0.00 13 1 0.13 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.08 0.00 15 1 -0.08 -0.01 0.00 0.00 0.00 -0.01 -0.31 -0.03 0.00 16 1 0.13 0.11 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 25 26 27 AU AG AU Frequencies -- 1457.8774 1515.0302 1590.6591 Red. masses -- 1.2491 1.4305 1.2016 Frc consts -- 1.5642 1.9346 1.7913 IR Inten -- 1.3766 0.0000 4.8632 Raman Activ -- 0.0000 17.2933 0.0000 Depolar (P) -- 0.0000 0.6030 0.0000 Depolar (U) -- 0.0000 0.7523 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.12 -0.02 0.00 -0.04 -0.01 0.00 2 1 -0.13 0.02 0.00 -0.42 0.01 0.02 0.08 0.05 0.04 3 1 -0.13 0.02 0.00 -0.42 0.01 -0.02 0.08 0.05 -0.04 4 6 0.02 0.02 0.00 -0.12 0.02 0.00 -0.04 -0.01 0.00 5 1 -0.13 0.02 0.00 0.42 -0.01 -0.02 0.08 0.05 0.04 6 1 -0.13 0.02 0.00 0.42 -0.01 0.02 0.08 0.05 -0.04 7 6 0.02 0.06 0.00 -0.05 -0.01 0.00 0.08 0.00 0.00 8 1 0.58 0.00 0.00 0.03 -0.02 0.00 -0.22 0.03 0.00 9 6 0.02 0.06 0.00 0.05 0.01 0.00 0.08 0.00 0.00 10 1 0.58 0.00 0.00 -0.03 0.02 0.00 -0.22 0.03 0.00 11 6 -0.04 -0.07 0.00 -0.02 0.00 0.00 0.02 0.02 0.00 12 1 -0.33 -0.03 0.00 -0.23 0.02 0.00 -0.41 0.08 0.00 13 1 -0.05 -0.06 0.00 -0.18 -0.20 0.00 -0.30 -0.40 0.00 14 6 -0.04 -0.07 0.00 0.02 0.00 0.00 0.02 0.02 0.00 15 1 -0.33 -0.03 0.00 0.23 -0.02 0.00 -0.41 0.08 0.00 16 1 -0.05 -0.06 0.00 0.18 0.20 0.00 -0.30 -0.40 0.00 28 29 30 AG AG AU Frequencies -- 1597.9439 1629.0613 1637.4417 Red. masses -- 1.2861 1.0818 1.0943 Frc consts -- 1.9348 1.6916 1.7287 IR Inten -- 0.0000 0.0000 2.1418 Raman Activ -- 26.9760 14.1560 0.0000 Depolar (P) -- 0.4337 0.7404 0.0000 Depolar (U) -- 0.6050 0.8509 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 -0.01 -0.06 0.00 0.01 -0.06 0.00 2 1 -0.18 0.00 0.01 0.01 0.39 0.31 -0.02 0.38 0.31 3 1 -0.18 0.00 -0.01 0.01 0.39 -0.31 -0.02 0.38 -0.31 4 6 -0.08 0.00 0.00 0.01 0.06 0.00 0.01 -0.06 0.00 5 1 0.18 0.00 -0.01 -0.01 -0.39 -0.31 -0.02 0.38 0.31 6 1 0.18 0.00 0.01 -0.01 -0.39 0.31 -0.02 0.38 -0.31 7 6 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.21 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.21 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 6 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.39 -0.08 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 13 1 0.28 0.38 0.00 0.01 0.01 0.00 0.03 0.05 0.00 14 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.39 0.08 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 16 1 -0.28 -0.38 0.00 -0.01 -0.01 0.00 0.03 0.05 0.00 31 32 33 AG AU AG Frequencies -- 1872.3487 1875.1520 3192.0309 Red. masses -- 4.2962 4.3167 1.0612 Frc consts -- 8.8737 8.9429 6.3706 IR Inten -- 0.0000 11.1163 0.0000 Raman Activ -- 69.5066 0.0000 162.4243 Depolar (P) -- 0.2152 0.0000 0.0656 Depolar (U) -- 0.3542 0.0000 0.1231 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.06 0.01 0.00 0.00 0.05 0.00 2 1 -0.05 0.02 0.01 0.07 -0.02 -0.02 0.01 -0.29 0.41 3 1 -0.05 0.02 -0.01 0.07 -0.02 0.02 0.01 -0.29 -0.41 4 6 -0.05 -0.01 0.00 -0.06 0.01 0.00 0.00 -0.05 0.00 5 1 0.05 -0.02 -0.01 0.07 -0.02 -0.02 -0.01 0.29 -0.41 6 1 0.05 -0.02 0.01 0.07 -0.02 0.02 -0.01 0.29 0.41 7 6 0.28 0.06 0.00 0.28 0.06 0.00 0.00 0.00 0.00 8 1 -0.25 0.16 0.00 -0.26 0.15 0.00 0.00 0.02 0.00 9 6 -0.28 -0.06 0.00 0.28 0.06 0.00 0.00 0.00 0.00 10 1 0.25 -0.16 0.00 -0.26 0.15 0.00 0.00 -0.02 0.00 11 6 0.24 0.09 0.00 -0.24 -0.09 0.00 0.00 0.00 0.00 12 1 -0.31 0.22 0.00 0.31 -0.22 0.00 0.00 0.01 0.00 13 1 -0.02 -0.33 0.00 0.02 0.33 0.00 0.00 -0.01 0.00 14 6 -0.24 -0.09 0.00 -0.24 -0.09 0.00 0.00 0.00 0.00 15 1 0.31 -0.22 0.00 0.31 -0.22 0.00 0.00 -0.01 0.00 16 1 0.02 0.33 0.00 0.02 0.33 0.00 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3195.6633 3210.8835 3235.5731 Red. masses -- 1.0601 1.1037 1.1055 Frc consts -- 6.3784 6.7041 6.8187 IR Inten -- 49.5427 0.0000 72.2100 Raman Activ -- 0.0000 110.6988 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 -0.07 0.00 0.00 -0.07 2 1 0.01 -0.29 0.41 0.01 -0.30 0.40 0.00 -0.30 0.40 3 1 0.01 -0.29 -0.41 -0.01 0.30 0.40 0.00 0.30 0.40 4 6 0.00 0.05 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 5 1 0.01 -0.29 0.41 -0.01 0.30 -0.40 0.00 -0.30 0.40 6 1 0.01 -0.29 -0.41 0.01 -0.30 -0.40 0.00 0.30 0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 AG AU AU Frequencies -- 3316.1242 3316.4341 3328.5170 Red. masses -- 1.0681 1.0676 1.0862 Frc consts -- 6.9202 6.9182 7.0903 IR Inten -- 0.0000 51.9937 12.3948 Raman Activ -- 40.2317 0.0000 0.0000 Depolar (P) -- 0.4261 0.0000 0.0000 Depolar (U) -- 0.5975 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 8 1 0.05 0.49 0.00 0.05 0.49 0.00 0.05 0.48 0.00 9 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 10 1 -0.05 -0.49 0.00 0.05 0.49 0.00 0.05 0.48 0.00 11 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.03 0.00 12 1 -0.05 -0.36 0.00 0.05 0.36 0.00 -0.07 -0.45 0.00 13 1 -0.27 0.21 0.00 0.28 -0.21 0.00 -0.19 0.14 0.00 14 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.03 0.00 15 1 0.05 0.36 0.00 0.05 0.36 0.00 -0.07 -0.45 0.00 16 1 0.27 -0.21 0.00 0.28 -0.21 0.00 -0.19 0.14 0.00 40 41 42 AG AU AG Frequencies -- 3329.1264 3401.9883 3402.0442 Red. masses -- 1.0869 1.1156 1.1156 Frc consts -- 7.0973 7.6074 7.6071 IR Inten -- 0.0000 53.9662 0.0000 Raman Activ -- 280.4221 0.0000 169.9637 Depolar (P) -- 0.1723 0.0000 0.5894 Depolar (U) -- 0.2940 0.0000 0.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.05 0.48 0.00 -0.01 -0.10 0.00 -0.01 -0.10 0.00 9 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.05 -0.48 0.00 -0.01 -0.10 0.00 0.01 0.10 0.00 11 6 -0.03 -0.03 0.00 -0.03 0.06 0.00 0.03 -0.06 0.00 12 1 0.07 0.45 0.00 -0.07 -0.39 0.00 0.07 0.39 0.00 13 1 0.19 -0.14 0.00 0.46 -0.33 0.00 -0.46 0.33 0.00 14 6 0.03 0.03 0.00 -0.03 0.06 0.00 -0.03 0.06 0.00 15 1 -0.07 -0.45 0.00 -0.07 -0.39 0.00 -0.07 -0.39 0.00 16 1 -0.19 0.14 0.00 0.46 -0.33 0.00 0.46 -0.33 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 84.884431416.612121479.71083 X 1.00000 -0.00164 0.00000 Y 0.00164 1.00000 0.00005 Z 0.00000 -0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.02037 0.06114 0.05853 Rotational constants (GHZ): 21.26116 1.27398 1.21966 2 imaginary frequencies ignored. Zero-point vibrational energy 397929.5 (Joules/Mol) 95.10744 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.90 224.54 537.60 577.65 778.82 (Kelvin) 895.89 897.76 1213.74 1423.33 1425.93 1532.81 1538.69 1610.17 1628.40 1632.06 1681.42 1721.48 1827.40 1881.34 2014.56 2075.53 2087.55 2097.56 2179.79 2288.60 2299.08 2343.85 2355.91 2693.89 2697.92 4592.61 4597.84 4619.74 4655.26 4771.16 4771.60 4788.99 4789.86 4894.70 4894.78 Zero-point correction= 0.151563 (Hartree/Particle) Thermal correction to Energy= 0.157222 Thermal correction to Enthalpy= 0.158166 Thermal correction to Gibbs Free Energy= 0.122168 Sum of electronic and zero-point Energies= -232.824669 Sum of electronic and thermal Energies= -232.819011 Sum of electronic and thermal Enthalpies= -232.818067 Sum of electronic and thermal Free Energies= -232.854065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.658 20.073 75.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.678 Vibrational 96.881 14.112 9.956 Vibration 1 0.610 1.928 3.021 Vibration 2 0.620 1.896 2.597 Vibration 3 0.745 1.526 1.065 Vibration 4 0.767 1.467 0.957 Vibration 5 0.896 1.159 0.562 Q Log10(Q) Ln(Q) Total Bot 0.640848D-56 -56.193245 -129.389729 Total V=0 0.331823D+14 13.520906 31.133037 Vib (Bot) 0.145205D-68 -68.838017 -158.505392 Vib (Bot) 1 0.163248D+01 0.212847 0.490099 Vib (Bot) 2 0.129698D+01 0.112932 0.260035 Vib (Bot) 3 0.486026D+00 -0.313340 -0.721492 Vib (Bot) 4 0.443452D+00 -0.353153 -0.813165 Vib (Bot) 5 0.292328D+00 -0.534130 -1.229880 Vib (V=0) 0.751856D+01 0.876134 2.017374 Vib (V=0) 1 0.220733D+01 0.343868 0.791785 Vib (V=0) 2 0.189002D+01 0.276466 0.636586 Vib (V=0) 3 0.119730D+01 0.078202 0.180066 Vib (V=0) 4 0.116832D+01 0.067561 0.155566 Vib (V=0) 5 0.107919D+01 0.033096 0.076206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.150999D+06 5.178974 11.925029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101922 -0.000099954 -0.000000288 2 1 -0.000026484 0.000082052 0.000023928 3 1 -0.000025142 0.000082758 -0.000025923 4 6 0.000101922 0.000099954 0.000000288 5 1 0.000026484 -0.000082052 -0.000023928 6 1 0.000025142 -0.000082758 0.000025923 7 6 -0.000261367 0.000021996 0.000000290 8 1 0.000003048 0.000001708 0.000001045 9 6 0.000261367 -0.000021996 -0.000000290 10 1 -0.000003048 -0.000001708 -0.000001045 11 6 -0.000064728 -0.000139444 0.000002238 12 1 -0.000028837 -0.000009967 0.000000484 13 1 0.000018595 0.000057415 -0.000000897 14 6 0.000064728 0.000139444 -0.000002238 15 1 0.000028837 0.000009967 -0.000000484 16 1 -0.000018595 -0.000057415 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261367 RMS 0.000074599 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 0.000216802 RMS 0.000050332 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 --- -0.00268 -0.00259 0.00359 0.02395 0.02397 Eigenvalues --- 0.03592 0.03621 0.04387 0.04882 0.04936 Eigenvalues --- 0.05138 0.05151 0.05164 0.09217 0.09660 Eigenvalues --- 0.12258 0.12413 0.12413 0.12807 0.12811 Eigenvalues --- 0.14856 0.15025 0.16224 0.17521 0.18169 Eigenvalues --- 0.20326 0.25860 0.32281 0.34135 0.35692 Eigenvalues --- 0.35926 0.36172 0.37121 0.37564 0.39127 Eigenvalues --- 0.39147 0.39597 0.39625 0.40335 0.40352 Eigenvalues --- 0.74015 0.74149 Eigenvalue 1 is -2.68D-03 should be greater than 0.000000 Eigenvector: D20 D12 D18 D10 D16 1 0.29519 0.29519 0.29519 0.29519 0.29022 D14 D21 D13 D19 D11 1 0.29022 0.28476 0.28476 0.28476 0.28476 Eigenvalue 2 is -2.59D-03 should be greater than 0.000000 Eigenvector: D12 D20 D10 D18 D14 1 0.29432 -0.29432 0.29432 -0.29432 0.29177 D16 D13 D21 D11 D19 1 -0.29177 0.28413 -0.28413 0.28413 -0.28413 Angle between quadratic step and forces= 49.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051282 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.44D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05499 -0.00003 0.00000 -0.00011 -0.00011 2.05488 R2 2.05500 -0.00003 0.00000 -0.00010 -0.00010 2.05489 R3 2.89272 0.00000 0.00000 0.00013 0.00013 2.89286 R4 2.86248 -0.00022 0.00000 -0.00059 -0.00059 2.86189 R5 2.05499 -0.00003 0.00000 -0.00011 -0.00011 2.05488 R6 2.05500 -0.00003 0.00000 -0.00010 -0.00010 2.05489 R7 2.86248 -0.00022 0.00000 -0.00059 -0.00059 2.86189 R8 2.03929 0.00000 0.00000 0.00000 0.00000 2.03929 R9 2.49112 0.00010 0.00000 0.00017 0.00017 2.49129 R10 2.03929 0.00000 0.00000 0.00000 0.00000 2.03929 R11 2.49112 0.00010 0.00000 0.00017 0.00017 2.49129 R12 2.03638 0.00001 0.00000 0.00001 0.00001 2.03639 R13 2.03223 0.00002 0.00000 0.00006 0.00006 2.03229 R14 2.03638 0.00001 0.00000 0.00001 0.00001 2.03639 R15 2.03223 0.00002 0.00000 0.00006 0.00006 2.03229 A1 1.85427 0.00004 0.00000 0.00085 0.00085 1.85511 A2 1.90597 0.00001 0.00000 -0.00005 -0.00005 1.90592 A3 1.91171 -0.00002 0.00000 -0.00022 -0.00022 1.91149 A4 1.90597 0.00001 0.00000 -0.00006 -0.00006 1.90591 A5 1.91170 -0.00002 0.00000 -0.00022 -0.00022 1.91149 A6 1.97058 -0.00002 0.00000 -0.00023 -0.00023 1.97035 A7 1.90597 0.00001 0.00000 -0.00005 -0.00005 1.90592 A8 1.90597 0.00001 0.00000 -0.00006 -0.00006 1.90591 A9 1.97058 -0.00002 0.00000 -0.00023 -0.00023 1.97035 A10 1.85427 0.00004 0.00000 0.00085 0.00085 1.85511 A11 1.91171 -0.00002 0.00000 -0.00022 -0.00022 1.91149 A12 1.91170 -0.00002 0.00000 -0.00022 -0.00022 1.91149 A13 2.03081 -0.00001 0.00000 0.00006 0.00006 2.03086 A14 2.18320 0.00002 0.00000 0.00024 0.00024 2.18343 A15 2.06918 -0.00001 0.00000 -0.00030 -0.00030 2.06889 A16 2.03081 -0.00001 0.00000 0.00006 0.00006 2.03086 A17 2.18320 0.00002 0.00000 0.00024 0.00024 2.18343 A18 2.06918 -0.00001 0.00000 -0.00030 -0.00030 2.06889 A19 2.12896 0.00008 0.00000 0.00053 0.00053 2.12950 A20 2.12268 -0.00010 0.00000 -0.00071 -0.00071 2.12197 A21 2.03154 0.00002 0.00000 0.00018 0.00018 2.03172 A22 2.12896 0.00008 0.00000 0.00053 0.00053 2.12950 A23 2.12268 -0.00010 0.00000 -0.00071 -0.00071 2.12197 A24 2.03154 0.00002 0.00000 0.00018 0.00018 2.03172 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.12081 0.00006 0.00000 0.00095 0.00095 -1.11986 D3 1.01038 0.00003 0.00000 0.00048 0.00048 1.01086 D4 1.12081 -0.00006 0.00000 -0.00095 -0.00095 1.11986 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01039 -0.00003 0.00000 -0.00047 -0.00047 -1.01087 D7 -1.01038 -0.00003 0.00000 -0.00048 -0.00048 -1.01086 D8 1.01039 0.00003 0.00000 0.00047 0.00047 1.01087 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.12842 -0.00002 0.00000 0.00005 0.00005 2.12848 D11 -1.01319 -0.00002 0.00000 0.00004 0.00004 -1.01315 D12 -2.12754 0.00002 0.00000 0.00082 0.00082 -2.12671 D13 1.01404 0.00002 0.00000 0.00081 0.00081 1.01485 D14 0.00044 0.00000 0.00000 0.00043 0.00043 0.00087 D15 -3.14118 0.00000 0.00000 0.00042 0.00042 -3.14075 D16 -0.00044 0.00000 0.00000 -0.00043 -0.00043 -0.00087 D17 3.14118 0.00000 0.00000 -0.00042 -0.00042 3.14075 D18 -2.12842 0.00002 0.00000 -0.00005 -0.00005 -2.12848 D19 1.01319 0.00002 0.00000 -0.00004 -0.00004 1.01315 D20 2.12754 -0.00002 0.00000 -0.00082 -0.00082 2.12671 D21 -1.01404 -0.00002 0.00000 -0.00081 -0.00081 -1.01485 D22 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D23 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D24 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D25 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D26 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D27 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D28 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D29 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-4.465365D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5308 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = -0.0002 ! ! R5 R(4,5) 1.0875 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = -0.0002 ! ! R8 R(7,8) 1.0791 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3182 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0791 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3182 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0776 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0754 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0776 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0754 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.2418 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2043 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.5327 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2039 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.5326 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.9059 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.2043 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2039 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.9059 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.2418 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.5327 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5326 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.3566 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.0879 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.5555 -DE/DX = 0.0 ! ! A16 A(1,9,10) 116.3566 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.0879 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.5555 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9806 -DE/DX = 0.0001 ! ! A20 A(9,11,13) 121.6208 -DE/DX = -0.0001 ! ! A21 A(12,11,13) 116.3986 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9806 -DE/DX = 0.0001 ! ! A23 A(7,14,16) 121.6208 -DE/DX = -0.0001 ! ! A24 A(15,14,16) 116.3986 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.2179 -DE/DX = 0.0001 ! ! D3 D(2,1,4,7) 57.8908 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.2179 -DE/DX = -0.0001 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -57.8913 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -57.8908 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 57.8913 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 121.9497 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -58.0515 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -121.8988 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 58.1 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 0.0251 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -179.9761 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -0.0251 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 179.9761 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -121.9497 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 58.0515 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 121.8988 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -58.1 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.0013 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.9993 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 180.0 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.0005 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.0013 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.9993 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -180.0 -DE/DX = 0.0 ! ! 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,0.00000048,0.00001860,0.00005742,-0.00000090\\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 44.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 13:04:33 2014.