Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51485/Gau-31479.inp -scrdir=/home/scan-user-1/run/51485/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 31480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.415596.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------------------------------- 1,5-hexadiene optimisation DFT/B3YLP 6-31G* anti3 ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -8.0137 4.29059 -0.00228 H -7.48053 5.21829 -0.00408 H -9.0837 4.29059 -0.00228 C -7.33842 3.11562 0. H -7.87159 2.18791 0.0018 C -5.79842 3.11562 0. H -5.44176 2.60952 -0.87267 H -5.44176 2.61291 0.87463 C -5.28509 4.56754 -0.00282 H -5.64335 5.0742 0.86888 H -5.64016 5.06968 -0.87842 C -3.74509 4.56755 0. H -3.21193 5.49525 -0.00142 C -3.06285 3.39661 0.00427 H -3.59049 2.46575 0.00572 H -1.99287 3.40297 0.00621 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 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) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 60.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.8889 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.1111 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.8889 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.8889 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 59.8889 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.1111 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.1111 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.8889 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 59.8889 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -8.013698 4.290592 -0.002278 2 1 0 -7.480534 5.218295 -0.004077 3 1 0 -9.083698 4.290592 -0.002278 4 6 0 -7.338424 3.115617 0.000000 5 1 0 -7.871588 2.187913 0.001799 6 6 0 -5.798424 3.115617 0.000000 7 1 0 -5.441758 2.609520 -0.872672 8 1 0 -5.441757 2.612909 0.874628 9 6 0 -5.285091 4.567540 -0.002815 10 1 0 -5.643354 5.074198 0.868876 11 1 0 -5.640160 5.069681 -0.878418 12 6 0 -3.745094 4.567546 0.000000 13 1 0 -3.211930 5.495250 -0.001424 14 6 0 -3.062852 3.396609 0.004274 15 1 0 -3.590494 2.465753 0.005716 16 1 0 -1.992873 3.402970 0.006214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.193503 3.422977 4.104548 2.148263 2.616587 8 H 3.193504 3.422977 4.104549 2.148263 2.616587 9 C 2.742626 2.289859 3.808690 2.514809 3.514628 10 H 2.644140 2.039128 3.634407 2.732077 3.747997 11 H 2.647317 2.042924 3.637658 2.733878 3.749485 12 C 4.277580 3.791703 5.345784 3.875580 4.763466 13 H 4.950574 4.277580 5.994069 4.763466 5.714096 14 C 5.030917 4.778549 6.086858 4.284797 4.958315 15 H 4.784855 4.765396 5.788384 3.803858 4.290102 16 H 6.085909 5.780133 7.146170 5.353273 6.002972 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.469538 1.070000 0.000000 11 H 2.148263 2.468154 3.024610 1.070000 1.747303 12 C 2.514809 2.733878 2.732078 1.540000 2.148263 13 H 3.514628 3.749485 3.747998 2.271265 2.616587 14 C 2.749969 2.654757 2.651582 2.511867 3.197004 15 H 2.301588 2.054120 2.050326 2.699859 3.429761 16 H 3.816390 3.646479 3.643233 3.492135 4.106483 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.616587 1.070000 0.000000 14 C 3.197004 1.355200 2.103938 0.000000 15 H 3.429761 2.107479 3.053066 1.070000 0.000000 16 H 4.106483 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460597 -0.513279 -0.001141 2 1 0 -1.903165 -1.426609 -0.000953 3 1 0 -3.530225 -0.541483 -0.002121 4 6 0 -1.816528 0.679089 -0.000144 5 1 0 -2.373960 1.592418 -0.000333 6 6 0 -0.277064 0.719681 0.001265 7 1 0 0.065391 1.233007 0.875405 8 1 0 0.066975 1.233613 -0.871897 9 6 0 0.274361 -0.718210 0.001266 10 1 0 -0.069676 -1.232142 -0.871896 11 1 0 -0.068096 -1.231535 0.875406 12 6 0 1.813826 -0.677618 -0.000139 13 1 0 2.371257 -1.590947 -0.000326 14 6 0 2.464967 0.510903 -0.001141 15 1 0 1.912972 1.427528 -0.000961 16 1 0 3.534743 0.532751 -0.002116 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3732309 1.8483673 1.5993787 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7917318754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19758909. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.593121558 A.U. after 13 cycles Convg = 0.5566D-08 -V/T = 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18628 -10.18622 -10.18119 -10.18096 -10.16997 Alpha occ. eigenvalues -- -10.16993 -0.81267 -0.75878 -0.69503 -0.64986 Alpha occ. eigenvalues -- -0.56443 -0.52542 -0.48492 -0.46413 -0.44399 Alpha occ. eigenvalues -- -0.40940 -0.40004 -0.37211 -0.34621 -0.34065 Alpha occ. eigenvalues -- -0.32547 -0.25676 -0.24175 Alpha virt. eigenvalues -- 0.01920 0.02893 0.11834 0.11959 0.14104 Alpha virt. eigenvalues -- 0.14704 0.16525 0.16849 0.19006 0.20351 Alpha virt. eigenvalues -- 0.20438 0.21759 0.21788 0.30466 0.30602 Alpha virt. eigenvalues -- 0.35904 0.37268 0.48519 0.54580 0.55136 Alpha virt. eigenvalues -- 0.56022 0.59322 0.60077 0.63766 0.64127 Alpha virt. eigenvalues -- 0.65057 0.65958 0.66450 0.68653 0.70089 Alpha virt. eigenvalues -- 0.75162 0.76697 0.81483 0.86654 0.87599 Alpha virt. eigenvalues -- 0.89124 0.90361 0.90683 0.94385 0.95054 Alpha virt. eigenvalues -- 0.95716 1.01551 1.01949 1.07763 1.08176 Alpha virt. eigenvalues -- 1.13208 1.14565 1.23649 1.26034 1.34746 Alpha virt. eigenvalues -- 1.36083 1.47699 1.50514 1.59558 1.66626 Alpha virt. eigenvalues -- 1.70205 1.78340 1.81690 1.89600 1.92244 Alpha virt. eigenvalues -- 1.95952 1.96356 2.00804 2.01909 2.09096 Alpha virt. eigenvalues -- 2.11654 2.12412 2.18011 2.27098 2.32695 Alpha virt. eigenvalues -- 2.32967 2.35754 2.41776 2.43255 2.49742 Alpha virt. eigenvalues -- 2.57400 2.60075 2.74128 2.78139 2.87850 Alpha virt. eigenvalues -- 2.88630 4.11312 4.11422 4.21226 4.25230 Alpha virt. eigenvalues -- 4.36815 4.57155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012016 0.368292 0.365029 0.685309 -0.047017 -0.042364 2 H 0.368292 0.565339 -0.041392 -0.035295 0.006094 -0.021432 3 H 0.365029 -0.041392 0.575661 -0.030766 -0.007026 0.006089 4 C 0.685309 -0.035295 -0.030766 4.832848 0.366507 0.374830 5 H -0.047017 0.006094 -0.007026 0.366507 0.598539 -0.047288 6 C -0.042364 -0.021432 0.006089 0.374830 -0.047288 5.024444 7 H -0.000156 0.000373 -0.000152 -0.032592 -0.000445 0.370123 8 H -0.000156 0.000376 -0.000152 -0.032580 -0.000445 0.370135 9 C -0.012885 0.010252 0.000031 -0.046707 0.003666 0.394813 10 H -0.000549 0.001210 0.000095 -0.002528 -0.000036 -0.033492 11 H -0.000536 0.001205 0.000094 -0.002517 -0.000038 -0.033430 12 C 0.001262 0.000137 -0.000019 0.004064 -0.000111 -0.046516 13 H 0.000005 0.000011 0.000000 -0.000112 0.000002 0.003677 14 C -0.000072 0.000010 0.000001 0.001226 0.000004 -0.012704 15 H 0.000010 -0.000005 0.000000 0.000113 0.000012 0.010132 16 H 0.000001 0.000000 0.000000 -0.000018 0.000000 0.000030 7 8 9 10 11 12 1 C -0.000156 -0.000156 -0.012885 -0.000549 -0.000536 0.001262 2 H 0.000373 0.000376 0.010252 0.001210 0.001205 0.000137 3 H -0.000152 -0.000152 0.000031 0.000095 0.000094 -0.000019 4 C -0.032592 -0.032580 -0.046707 -0.002528 -0.002517 0.004064 5 H -0.000445 -0.000445 0.003666 -0.000036 -0.000038 -0.000111 6 C 0.370123 0.370135 0.394813 -0.033492 -0.033430 -0.046516 7 H 0.582754 -0.044525 -0.033450 0.006388 -0.007950 -0.002507 8 H -0.044525 0.582782 -0.033513 -0.007931 0.006387 -0.002517 9 C -0.033450 -0.033513 5.024939 0.370222 0.370211 0.374756 10 H 0.006388 -0.007931 0.370222 0.582691 -0.044671 -0.032543 11 H -0.007950 0.006387 0.370211 -0.044671 0.582662 -0.032555 12 C -0.002507 -0.002517 0.374756 -0.032543 -0.032555 4.832525 13 H -0.000035 -0.000034 -0.047353 -0.000458 -0.000458 0.366434 14 C -0.000402 -0.000414 -0.042136 -0.000133 -0.000133 0.685246 15 H 0.001248 0.001255 -0.021079 0.000364 0.000361 -0.035462 16 H 0.000088 0.000089 0.006039 -0.000150 -0.000150 -0.030485 13 14 15 16 1 C 0.000005 -0.000072 0.000010 0.000001 2 H 0.000011 0.000010 -0.000005 0.000000 3 H 0.000000 0.000001 0.000000 0.000000 4 C -0.000112 0.001226 0.000113 -0.000018 5 H 0.000002 0.000004 0.000012 0.000000 6 C 0.003677 -0.012704 0.010132 0.000030 7 H -0.000035 -0.000402 0.001248 0.000088 8 H -0.000034 -0.000414 0.001255 0.000089 9 C -0.047353 -0.042136 -0.021079 0.006039 10 H -0.000458 -0.000133 0.000364 -0.000150 11 H -0.000458 -0.000133 0.000361 -0.000150 12 C 0.366434 0.685246 -0.035462 -0.030485 13 H 0.599368 -0.047271 0.006141 -0.007146 14 C -0.047271 5.011611 0.368325 0.365131 15 H 0.006141 0.368325 0.565631 -0.041445 16 H -0.007146 0.365131 -0.041445 0.575263 Mulliken atomic charges: 1 1 C -0.328189 2 H 0.144825 3 H 0.132507 4 C -0.081781 5 H 0.127582 6 C -0.317047 7 H 0.161239 8 H 0.161243 9 C -0.317805 10 H 0.161522 11 H 0.161517 12 C -0.081707 13 H 0.127230 14 C -0.328290 15 H 0.144401 16 H 0.132754 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050857 4 C 0.045801 6 C 0.005435 9 C 0.005235 12 C 0.045522 14 C -0.051135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 765.0267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.0007 Z= 0.0009 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1901 YY= -35.4964 ZZ= -40.4442 XY= -0.6861 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1465 YY= 2.5472 ZZ= -2.4006 XY= -0.6861 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0676 YYY= 0.0230 ZZZ= 0.0148 XYY= -0.0303 XXY= 0.0158 XXZ= -0.0200 XZZ= -0.0068 YZZ= 0.0007 YYZ= -0.0011 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.4389 YYYY= -178.7506 ZZZZ= -54.7531 XXXY= -5.2555 XXXZ= -0.0001 YYYX= -5.4000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -158.0169 XXZZ= -162.7168 YYZZ= -39.3400 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3367 N-N= 2.197917318754D+02 E-N=-9.817124954526D+02 KE= 2.323915919715D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008113881 -0.037153264 0.000065009 2 1 -0.004388625 0.009690041 -0.000030234 3 1 -0.011988011 0.004014485 -0.000007857 4 6 0.011642170 0.038681047 -0.000082070 5 1 -0.004549866 -0.012544472 0.000022909 6 6 -0.043403955 0.028085330 -0.000061407 7 1 0.005791537 -0.011141442 -0.012885045 8 1 0.005741033 -0.011078650 0.012929020 9 6 0.043879001 -0.028488072 0.000146570 10 1 -0.005608835 0.011126714 0.012871537 11 1 -0.005613889 0.011073086 -0.012948571 12 6 -0.010779675 -0.038064834 0.000071371 13 1 0.004282765 0.012818574 -0.000026746 14 6 -0.009229087 0.036725121 -0.000118497 15 1 0.004155325 -0.009836224 0.000022070 16 1 0.011956230 -0.003907439 0.000031941 ------------------------------------------------------------------- Cartesian Forces: Max 0.043879001 RMS 0.016883131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039960851 RMS 0.012751753 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 0.01219 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=-4.04969907D-02 EMin= 2.36824080D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.16993429 RMS(Int)= 0.00517531 Iteration 2 RMS(Cart)= 0.00711765 RMS(Int)= 0.00042556 Iteration 3 RMS(Cart)= 0.00005006 RMS(Int)= 0.00042525 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00621 0.00000 0.01197 0.01197 2.03398 R2 2.02201 0.01199 0.00000 0.02310 0.02310 2.04510 R3 2.56096 -0.01621 0.00000 -0.02224 -0.02224 2.53872 R4 2.02201 0.01314 0.00000 0.02532 0.02532 2.04733 R5 2.91018 0.00117 0.00000 0.00286 0.00286 2.91304 R6 2.02201 0.01771 0.00000 0.03412 0.03412 2.05613 R7 2.02201 0.01769 0.00000 0.03408 0.03408 2.05608 R8 2.91018 0.00295 0.00000 0.00720 0.00720 2.91738 R9 2.02201 0.01763 0.00000 0.03397 0.03397 2.05598 R10 2.02201 0.01766 0.00000 0.03402 0.03402 2.05602 R11 2.91018 0.00039 0.00000 0.00094 0.00094 2.91112 R12 2.02201 0.01325 0.00000 0.02552 0.02552 2.04753 R13 2.56096 -0.01639 0.00000 -0.02249 -0.02249 2.53847 R14 2.02201 0.00651 0.00000 0.01254 0.01254 2.03455 R15 2.02201 0.01193 0.00000 0.02299 0.02299 2.04500 A1 2.09241 -0.00852 0.00000 -0.03381 -0.03381 2.05860 A2 2.09836 0.00893 0.00000 0.03543 0.03543 2.13379 A3 2.09241 -0.00041 0.00000 -0.00162 -0.00162 2.09080 A4 2.09836 -0.01765 0.00000 -0.05175 -0.05175 2.04660 A5 2.09241 0.03996 0.00000 0.12200 0.12200 2.21442 A6 2.09241 -0.02231 0.00000 -0.07025 -0.07025 2.02217 A7 1.91063 -0.01157 0.00000 -0.03316 -0.03422 1.87642 A8 1.91063 -0.01156 0.00000 -0.03307 -0.03414 1.87649 A9 1.91063 0.03648 0.00000 0.12032 0.11993 2.03056 A10 1.91063 0.00303 0.00000 -0.02023 -0.02159 1.88904 A11 1.91063 -0.00818 0.00000 -0.01693 -0.01703 1.89360 A12 1.91063 -0.00819 0.00000 -0.01693 -0.01704 1.89359 A13 1.91063 -0.00778 0.00000 -0.01561 -0.01568 1.89496 A14 1.91063 -0.00778 0.00000 -0.01562 -0.01567 1.89496 A15 1.91063 0.03521 0.00000 0.11611 0.11575 2.02638 A16 1.91063 0.00290 0.00000 -0.01963 -0.02091 1.88973 A17 1.91063 -0.01126 0.00000 -0.03259 -0.03363 1.87700 A18 1.91063 -0.01127 0.00000 -0.03267 -0.03370 1.87693 A19 2.09241 -0.02158 0.00000 -0.06836 -0.06836 2.02405 A20 2.09836 0.03776 0.00000 0.11527 0.11527 2.21363 A21 2.09241 -0.01617 0.00000 -0.04691 -0.04691 2.04550 A22 2.09836 0.00873 0.00000 0.03463 0.03463 2.13299 A23 2.09241 -0.00034 0.00000 -0.00136 -0.00136 2.09105 A24 2.09241 -0.00839 0.00000 -0.03327 -0.03327 2.05915 D1 3.14159 0.00001 0.00000 0.00018 0.00018 -3.14141 D2 0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 D3 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D4 -3.14159 0.00000 0.00000 -0.00007 -0.00007 3.14153 D5 -2.09440 -0.00521 0.00000 -0.03241 -0.03172 -2.12612 D6 2.09439 0.00524 0.00000 0.03292 0.03223 2.12663 D7 0.00000 0.00001 0.00000 0.00023 0.00023 0.00023 D8 1.04720 -0.00522 0.00000 -0.03254 -0.03185 1.01534 D9 -1.04720 0.00524 0.00000 0.03279 0.03210 -1.01510 D10 3.14159 0.00000 0.00000 0.00010 0.00010 -3.14149 D11 1.04526 -0.00297 0.00000 -0.02116 -0.02134 1.02392 D12 -1.04914 0.00302 0.00000 0.02200 0.02217 -1.02697 D13 3.13965 0.00003 0.00000 0.00046 0.00046 3.14011 D14 3.13965 0.00018 0.00000 0.00154 0.00153 3.14118 D15 1.04526 0.00617 0.00000 0.04470 0.04503 1.09029 D16 -1.04914 0.00318 0.00000 0.02317 0.02333 -1.02581 D17 -1.04914 -0.00613 0.00000 -0.04397 -0.04430 -1.09344 D18 3.13965 -0.00015 0.00000 -0.00081 -0.00079 3.13886 D19 1.04526 -0.00314 0.00000 -0.02234 -0.02250 1.02276 D20 -3.14159 0.00000 0.00000 0.00009 0.00009 -3.14150 D21 0.00000 0.00001 0.00000 0.00022 0.00022 0.00022 D22 -1.04720 0.00513 0.00000 0.03212 0.03144 -1.01576 D23 2.09439 0.00514 0.00000 0.03224 0.03156 2.12596 D24 1.04720 -0.00512 0.00000 -0.03188 -0.03120 1.01600 D25 -2.09440 -0.00511 0.00000 -0.03176 -0.03108 -2.12547 D26 0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 D27 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D28 3.14159 0.00001 0.00000 0.00018 0.00018 -3.14142 D29 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 Item Value Threshold Converged? Maximum Force 0.039961 0.000450 NO RMS Force 0.012752 0.000300 NO Maximum Displacement 0.631361 0.001800 NO RMS Displacement 0.171980 0.001200 NO Predicted change in Energy=-2.149259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.220095 4.287687 -0.002785 2 1 0 -7.814636 5.284732 -0.004876 3 1 0 -9.296739 4.177954 -0.002883 4 6 0 -7.437796 3.195528 -0.000237 5 1 0 -7.931751 2.231287 0.001587 6 6 0 -5.896659 3.161546 0.000225 7 1 0 -5.581199 2.605506 -0.880212 8 1 0 -5.581577 2.608875 0.882887 9 6 0 -5.181273 4.529601 -0.002221 10 1 0 -5.496168 5.086895 0.877528 11 1 0 -5.493339 5.082273 -0.885913 12 6 0 -3.641306 4.489205 0.000297 13 1 0 -3.141460 5.450526 -0.001335 14 6 0 -2.864519 3.393283 0.004137 15 1 0 -3.275837 2.398317 0.005822 16 1 0 -1.787374 3.497388 0.005523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076336 0.000000 3 H 1.082222 1.849754 0.000000 4 C 1.343431 2.122922 2.102578 0.000000 5 H 2.076521 3.055696 2.377545 1.083400 0.000000 6 C 2.581968 2.861221 3.548752 1.541512 2.237629 7 H 3.250136 3.596207 4.128866 2.137624 2.538249 8 H 3.250323 3.596510 4.129047 2.137667 2.538224 9 C 3.048436 2.739495 4.130462 2.621384 3.584326 10 H 2.972114 2.488588 4.005701 2.849150 3.854067 11 H 2.974304 2.491112 4.007916 2.850464 3.855079 12 C 4.583222 4.248479 5.663992 4.010852 4.848310 13 H 5.210060 4.676118 6.285452 4.852167 5.771516 14 C 5.429751 5.299181 6.479908 4.577553 5.198758 15 H 5.292965 5.378866 6.278411 4.237628 4.658911 16 H 6.481091 6.286700 7.540146 5.658483 6.273468 6 7 8 9 10 6 C 0.000000 7 H 1.088055 0.000000 8 H 1.088032 1.763102 0.000000 9 C 1.543813 2.152428 2.152405 0.000000 10 H 2.153375 3.042066 2.479497 1.087977 0.000000 11 H 2.153393 2.478332 3.042062 1.088000 1.763449 12 C 2.617116 2.843730 2.842403 1.540498 2.137119 13 H 3.581976 3.849531 3.848506 2.238066 2.539543 14 C 3.040984 2.963615 2.961401 2.580427 3.249108 15 H 2.729699 2.478442 2.475886 2.858867 3.594188 16 H 4.122989 3.996635 3.994396 3.547404 4.128205 11 12 13 14 15 11 H 0.000000 12 C 2.137083 0.000000 13 H 2.539571 1.083507 0.000000 14 C 3.248934 1.343301 2.075807 0.000000 15 H 3.593901 2.122596 3.055174 1.076635 0.000000 16 H 4.128038 2.102569 2.376624 1.082166 1.850265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.673417 0.482279 -0.000791 2 1 0 2.254104 1.473579 -0.000593 3 1 0 3.751486 0.387560 -0.001427 4 6 0 1.906415 -0.620678 -0.000144 5 1 0 2.413759 -1.577943 -0.000230 6 6 0 0.365901 -0.676134 0.000879 7 1 0 0.058998 -1.234504 0.882864 8 1 0 0.057774 -1.235156 -0.880237 9 6 0 -0.368480 0.681821 0.000873 10 1 0 -0.062159 1.241439 -0.880426 11 1 0 -0.063368 1.240805 0.883022 12 6 0 -1.907736 0.619964 -0.000147 13 1 0 -2.420931 1.574227 -0.000240 14 6 0 -2.669176 -0.486683 -0.000789 15 1 0 -2.244033 -1.475822 -0.000591 16 1 0 -3.747669 -0.397601 -0.001427 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2466182 1.6030861 1.4279354 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9216324581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606745803 A.U. after 14 cycles Convg = 0.4478D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008708809 -0.016875887 0.000033157 2 1 0.001184297 0.007059990 -0.000011079 3 1 -0.003175327 0.002266510 -0.000005046 4 6 0.009687560 0.017654468 -0.000041632 5 1 0.001198516 -0.005910251 0.000017168 6 6 -0.014345838 0.012197197 -0.000035174 7 1 0.003302617 -0.006901777 -0.003271725 8 1 0.003290205 -0.006891143 0.003317545 9 6 0.013874491 -0.012432731 0.000045835 10 1 -0.003369999 0.006916634 0.003295913 11 1 -0.003368990 0.006897302 -0.003324359 12 6 -0.009179989 -0.017280668 0.000020587 13 1 -0.001307402 0.005925520 -0.000012285 14 6 -0.008671231 0.016539613 -0.000058352 15 1 -0.001013395 -0.006868087 0.000018320 16 1 0.003185678 -0.002296690 0.000011128 ------------------------------------------------------------------- Cartesian Forces: Max 0.017654468 RMS 0.007474046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017507717 RMS 0.004727818 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= -1.36D-02 DEPred=-2.15D-02 R= 6.34D-01 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6787D-01 Trust test= 6.34D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01227 0.01229 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03622 Eigenvalues --- 0.03646 0.05237 0.05301 0.09718 0.09767 Eigenvalues --- 0.13103 0.13127 0.15507 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16098 0.21372 0.22000 Eigenvalues --- 0.22084 0.24987 0.28514 0.28519 0.34994 Eigenvalues --- 0.36712 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43245 Eigenvalues --- 0.53240 0.53931 RFO step: Lambda=-5.34439352D-03 EMin= 2.36824090D-03 Quartic linear search produced a step of 0.00261. Iteration 1 RMS(Cart)= 0.03049911 RMS(Int)= 0.00023820 Iteration 2 RMS(Cart)= 0.00022996 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03398 0.00698 0.00003 0.02033 0.02036 2.05434 R2 2.04510 0.00293 0.00006 0.01134 0.01140 2.05650 R3 2.53872 -0.01006 -0.00006 -0.02192 -0.02197 2.51674 R4 2.04733 0.00472 0.00007 0.01641 0.01648 2.06381 R5 2.91304 -0.01751 0.00001 -0.05975 -0.05975 2.85329 R6 2.05613 0.00713 0.00009 0.02417 0.02426 2.08038 R7 2.05608 0.00715 0.00009 0.02419 0.02428 2.08037 R8 2.91738 -0.00685 0.00002 -0.02243 -0.02241 2.89497 R9 2.05598 0.00718 0.00009 0.02428 0.02437 2.08035 R10 2.05602 0.00717 0.00009 0.02425 0.02434 2.08036 R11 2.91112 -0.01688 0.00000 -0.05788 -0.05788 2.85324 R12 2.04753 0.00466 0.00007 0.01628 0.01635 2.06388 R13 2.53847 -0.00979 -0.00006 -0.02145 -0.02151 2.51696 R14 2.03455 0.00673 0.00003 0.01975 0.01978 2.05433 R15 2.04500 0.00295 0.00006 0.01138 0.01144 2.05644 A1 2.05860 -0.00281 -0.00009 -0.02219 -0.02228 2.03632 A2 2.13379 0.00037 0.00009 0.00768 0.00777 2.14156 A3 2.09080 0.00244 0.00000 0.01451 0.01451 2.10531 A4 2.04660 0.00415 -0.00013 0.01660 0.01647 2.06307 A5 2.21442 -0.00059 0.00032 0.01622 0.01654 2.23096 A6 2.02217 -0.00356 -0.00018 -0.03283 -0.03301 1.98916 A7 1.87642 0.00259 -0.00009 0.00703 0.00698 1.88340 A8 1.87649 0.00259 -0.00009 0.00701 0.00695 1.88345 A9 2.03056 -0.00846 0.00031 -0.01389 -0.01354 2.01703 A10 1.88904 -0.00368 -0.00006 -0.03859 -0.03866 1.85038 A11 1.89360 0.00348 -0.00004 0.01752 0.01749 1.91109 A12 1.89359 0.00348 -0.00004 0.01752 0.01750 1.91109 A13 1.89496 0.00322 -0.00004 0.01642 0.01639 1.91135 A14 1.89496 0.00322 -0.00004 0.01642 0.01639 1.91135 A15 2.02638 -0.00767 0.00030 -0.01070 -0.01039 2.01600 A16 1.88973 -0.00360 -0.00005 -0.03933 -0.03938 1.85035 A17 1.87700 0.00241 -0.00009 0.00683 0.00676 1.88376 A18 1.87693 0.00241 -0.00009 0.00685 0.00678 1.88371 A19 2.02405 -0.00384 -0.00018 -0.03399 -0.03417 1.98989 A20 2.21363 -0.00031 0.00030 0.01645 0.01675 2.23038 A21 2.04550 0.00414 -0.00012 0.01754 0.01741 2.06292 A22 2.13299 0.00053 0.00009 0.00852 0.00861 2.14159 A23 2.09105 0.00238 0.00000 0.01417 0.01416 2.10522 A24 2.05915 -0.00291 -0.00009 -0.02268 -0.02277 2.03638 D1 -3.14141 0.00000 0.00000 -0.00014 -0.00014 -3.14154 D2 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D3 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D4 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D5 -2.12612 -0.00083 -0.00008 -0.01888 -0.01896 -2.14508 D6 2.12663 0.00082 0.00008 0.01896 0.01904 2.14567 D7 0.00023 0.00000 0.00000 0.00005 0.00005 0.00028 D8 1.01534 -0.00082 -0.00008 -0.01880 -0.01888 0.99646 D9 -1.01510 0.00083 0.00008 0.01904 0.01912 -0.99598 D10 -3.14149 0.00000 0.00000 0.00013 0.00013 -3.14137 D11 1.02392 -0.00036 -0.00006 -0.01368 -0.01373 1.01019 D12 -1.02697 0.00037 0.00006 0.01499 0.01505 -1.01192 D13 3.14011 0.00000 0.00000 0.00064 0.00065 3.14076 D14 3.14118 -0.00008 0.00000 -0.00035 -0.00035 3.14083 D15 1.09029 0.00064 0.00012 0.02832 0.02843 1.11872 D16 -1.02581 0.00028 0.00006 0.01398 0.01402 -1.01179 D17 -1.09344 -0.00063 -0.00012 -0.02697 -0.02707 -1.12051 D18 3.13886 0.00010 0.00000 0.00170 0.00171 3.14057 D19 1.02276 -0.00027 -0.00006 -0.01265 -0.01270 1.01006 D20 -3.14150 0.00000 0.00000 0.00013 0.00013 -3.14137 D21 0.00022 0.00000 0.00000 0.00006 0.00006 0.00028 D22 -1.01576 0.00087 0.00008 0.01957 0.01965 -0.99611 D23 2.12596 0.00087 0.00008 0.01949 0.01957 2.14553 D24 1.01600 -0.00087 -0.00008 -0.01932 -0.01940 0.99660 D25 -2.12547 -0.00087 -0.00008 -0.01939 -0.01947 -2.14494 D26 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D27 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D28 -3.14142 0.00000 0.00000 -0.00012 -0.00012 -3.14154 D29 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.017508 0.000450 NO RMS Force 0.004728 0.000300 NO Maximum Displacement 0.112093 0.001800 NO RMS Displacement 0.030558 0.001200 NO Predicted change in Energy=-2.737856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.184003 4.289787 -0.003232 2 1 0 -7.788765 5.302500 -0.005399 3 1 0 -9.267511 4.188257 -0.003576 4 6 0 -7.401594 3.212045 -0.000276 5 1 0 -7.877196 2.228927 0.001731 6 6 0 -5.892482 3.163407 0.000647 7 1 0 -5.571955 2.581672 -0.877310 8 1 0 -5.572863 2.585306 0.881319 9 6 0 -5.187163 4.523334 -0.001791 10 1 0 -5.508118 5.105580 0.875647 11 1 0 -5.505809 5.101241 -0.882942 12 6 0 -3.678130 4.473141 0.000270 13 1 0 -3.200777 5.455456 -0.001306 14 6 0 -2.897387 3.394050 0.003630 15 1 0 -3.294213 2.381964 0.005323 16 1 0 -1.813762 3.493933 0.004809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087108 0.000000 3 H 1.088255 1.851548 0.000000 4 C 1.331804 2.126013 2.105860 0.000000 5 H 2.083579 3.074853 2.402494 1.092119 0.000000 6 C 2.553393 2.858609 3.527202 1.509896 2.193706 7 H 3.241059 3.616266 4.123307 2.124649 2.492244 8 H 3.241256 3.616578 4.123459 2.124681 2.492115 9 C 3.005927 2.715777 4.094083 2.573555 3.535618 10 H 2.932287 2.452829 3.968318 2.817440 3.827714 11 H 2.933440 2.454074 3.969538 2.818184 3.828357 12 C 4.509604 4.193471 5.596638 3.931228 4.761162 13 H 5.117747 4.590539 6.197666 4.762327 5.681496 14 C 5.361968 5.250509 6.419447 4.507885 5.114296 15 H 5.248800 5.360097 6.240437 4.190422 4.585539 16 H 6.419767 6.242730 7.486022 5.594939 6.193987 6 7 8 9 10 6 C 0.000000 7 H 1.100891 0.000000 8 H 1.100882 1.758633 0.000000 9 C 1.531954 2.164405 2.164394 0.000000 10 H 2.164578 3.073605 2.521112 1.100872 0.000000 11 H 2.164589 2.520443 3.073604 1.100881 1.758596 12 C 2.572695 2.816803 2.816058 1.509869 2.124882 13 H 3.535360 3.827337 3.826693 2.194215 2.493047 14 C 3.003964 2.930756 2.929603 2.553113 3.241245 15 H 2.713241 2.450925 2.449686 2.858107 3.616203 16 H 4.092092 3.966657 3.965439 3.526974 4.123594 11 12 13 14 15 11 H 0.000000 12 C 2.124849 0.000000 13 H 2.493175 1.092159 0.000000 14 C 3.241045 1.331919 2.083618 0.000000 15 H 3.615886 2.126132 3.074919 1.087102 0.000000 16 H 4.123439 2.105881 2.402378 1.088219 1.851542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639773 0.470855 -0.000333 2 1 0 2.235483 1.479990 -0.000100 3 1 0 3.724147 0.379033 -0.000749 4 6 0 1.867046 -0.613854 -0.000131 5 1 0 2.351434 -1.592676 -0.000345 6 6 0 0.358431 -0.676006 0.000435 7 1 0 0.043912 -1.258590 0.880001 8 1 0 0.043215 -1.258948 -0.878632 9 6 0 -0.359039 0.677552 0.000436 10 1 0 -0.044096 1.260652 -0.878613 11 1 0 -0.044795 1.260291 0.879984 12 6 0 -1.867563 0.613843 -0.000132 13 1 0 -2.353694 1.591845 -0.000346 14 6 0 -2.638612 -0.472201 -0.000333 15 1 0 -2.232738 -1.480694 -0.000096 16 1 0 -3.723088 -0.382030 -0.000749 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3076772 1.6502678 1.4661409 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6961061325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609485295 A.U. after 11 cycles Convg = 0.3826D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001698981 0.001202852 -0.000003024 2 1 -0.000466298 -0.000196566 0.000000795 3 1 0.001042116 0.001170322 -0.000003198 4 6 0.001802858 -0.003083178 0.000005338 5 1 -0.000070444 0.000437669 -0.000000209 6 6 -0.002155573 0.002740852 -0.000012237 7 1 0.001011396 -0.000445215 0.001218405 8 1 0.001004866 -0.000448226 -0.001208564 9 6 0.002100010 -0.002755003 0.000004162 10 1 -0.001001199 0.000438513 -0.001199366 11 1 -0.001012197 0.000446562 0.001201397 12 6 -0.001679179 0.002998607 -0.000011695 13 1 0.000018069 -0.000452064 0.000002013 14 6 0.001644372 -0.001089413 0.000005058 15 1 0.000479185 0.000205264 0.000000901 16 1 -0.001019000 -0.001170976 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083178 RMS 0.001236785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002413491 RMS 0.000765369 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= -2.74D-03 DEPred=-2.74D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9518D-01 Trust test= 1.00D+00 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01257 0.01257 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03602 Eigenvalues --- 0.03608 0.04829 0.05168 0.09756 0.09878 Eigenvalues --- 0.13099 0.13105 0.15151 0.16000 0.16000 Eigenvalues --- 0.16000 0.16092 0.16236 0.21969 0.22000 Eigenvalues --- 0.22237 0.25682 0.28519 0.28618 0.35883 Eigenvalues --- 0.36716 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37431 0.42029 Eigenvalues --- 0.53930 0.55168 RFO step: Lambda=-2.19647659D-04 EMin= 2.36824074D-03 Quartic linear search produced a step of 0.01630. Iteration 1 RMS(Cart)= 0.00758356 RMS(Int)= 0.00003722 Iteration 2 RMS(Cart)= 0.00004399 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05434 -0.00036 0.00033 -0.00088 -0.00055 2.05379 R2 2.05650 -0.00115 0.00019 -0.00278 -0.00259 2.05391 R3 2.51674 0.00241 -0.00036 0.00426 0.00390 2.52064 R4 2.06381 -0.00036 0.00027 -0.00068 -0.00041 2.06339 R5 2.85329 -0.00062 -0.00097 -0.00180 -0.00278 2.85051 R6 2.08038 -0.00044 0.00040 -0.00081 -0.00041 2.07997 R7 2.08037 -0.00044 0.00040 -0.00080 -0.00041 2.07996 R8 2.89497 -0.00143 -0.00037 -0.00473 -0.00509 2.88988 R9 2.08035 -0.00043 0.00040 -0.00078 -0.00039 2.07996 R10 2.08036 -0.00043 0.00040 -0.00079 -0.00039 2.07997 R11 2.85324 -0.00057 -0.00094 -0.00166 -0.00261 2.85063 R12 2.06388 -0.00040 0.00027 -0.00077 -0.00051 2.06338 R13 2.51696 0.00230 -0.00035 0.00405 0.00370 2.52066 R14 2.05433 -0.00037 0.00032 -0.00091 -0.00058 2.05374 R15 2.05644 -0.00112 0.00019 -0.00271 -0.00253 2.05391 A1 2.03632 -0.00098 -0.00036 -0.00658 -0.00695 2.02938 A2 2.14156 -0.00023 0.00013 -0.00079 -0.00066 2.14089 A3 2.10531 0.00121 0.00024 0.00737 0.00761 2.11292 A4 2.06307 0.00061 0.00027 0.00135 0.00161 2.06469 A5 2.23096 -0.00174 0.00027 -0.00583 -0.00557 2.22539 A6 1.98916 0.00113 -0.00054 0.00449 0.00395 1.99311 A7 1.88340 0.00081 0.00011 0.00775 0.00787 1.89126 A8 1.88345 0.00081 0.00011 0.00774 0.00785 1.89130 A9 2.01703 -0.00078 -0.00022 0.00192 0.00169 2.01872 A10 1.85038 -0.00090 -0.00063 -0.01596 -0.01661 1.83377 A11 1.91109 0.00003 0.00029 -0.00150 -0.00124 1.90985 A12 1.91109 0.00003 0.00029 -0.00149 -0.00124 1.90985 A13 1.91135 -0.00004 0.00027 -0.00173 -0.00150 1.90985 A14 1.91135 -0.00004 0.00027 -0.00174 -0.00151 1.90985 A15 2.01600 -0.00057 -0.00017 0.00287 0.00269 2.01868 A16 1.85035 -0.00087 -0.00064 -0.01597 -0.01664 1.83371 A17 1.88376 0.00074 0.00011 0.00748 0.00759 1.89135 A18 1.88371 0.00074 0.00011 0.00750 0.00761 1.89132 A19 1.98989 0.00102 -0.00056 0.00397 0.00341 1.99330 A20 2.23038 -0.00160 0.00027 -0.00535 -0.00508 2.22531 A21 2.06292 0.00058 0.00028 0.00138 0.00167 2.06458 A22 2.14159 -0.00022 0.00014 -0.00076 -0.00062 2.14097 A23 2.10522 0.00121 0.00023 0.00738 0.00761 2.11283 A24 2.03638 -0.00099 -0.00037 -0.00662 -0.00700 2.02938 D1 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D3 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D4 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D5 -2.14508 -0.00012 -0.00031 -0.00535 -0.00567 -2.15075 D6 2.14567 0.00012 0.00031 0.00548 0.00580 2.15147 D7 0.00028 0.00000 0.00000 0.00007 0.00007 0.00035 D8 0.99646 -0.00012 -0.00031 -0.00536 -0.00567 0.99079 D9 -0.99598 0.00012 0.00031 0.00548 0.00580 -0.99018 D10 -3.14137 0.00000 0.00000 0.00006 0.00007 -3.14130 D11 1.01019 -0.00054 -0.00022 -0.00932 -0.00953 1.00066 D12 -1.01192 0.00055 0.00025 0.01185 0.01208 -0.99983 D13 3.14076 0.00000 0.00001 0.00126 0.00127 -3.14116 D14 3.14083 -0.00001 -0.00001 0.00113 0.00112 -3.14124 D15 1.11872 0.00108 0.00046 0.02229 0.02274 1.14145 D16 -1.01179 0.00053 0.00023 0.01170 0.01192 -0.99987 D17 -1.12051 -0.00107 -0.00044 -0.01974 -0.02016 -1.14067 D18 3.14057 0.00002 0.00003 0.00143 0.00145 -3.14116 D19 1.01006 -0.00053 -0.00021 -0.00917 -0.00936 1.00070 D20 -3.14137 0.00000 0.00000 0.00006 0.00006 -3.14130 D21 0.00028 0.00000 0.00000 0.00007 0.00007 0.00035 D22 -0.99611 0.00014 0.00032 0.00561 0.00594 -0.99017 D23 2.14553 0.00014 0.00032 0.00561 0.00594 2.15148 D24 0.99660 -0.00014 -0.00032 -0.00549 -0.00582 0.99078 D25 -2.14494 -0.00014 -0.00032 -0.00549 -0.00582 -2.15076 D26 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D27 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 D28 -3.14154 0.00000 0.00000 -0.00001 -0.00002 -3.14155 D29 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.022484 0.001800 NO RMS Displacement 0.007603 0.001200 NO Predicted change in Energy=-1.111242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.179687 4.290047 -0.004077 2 1 0 -7.780827 5.301025 -0.006368 3 1 0 -9.262846 4.200155 -0.005056 4 6 0 -7.399335 3.208273 -0.000284 5 1 0 -7.876228 2.226023 0.001804 6 6 0 -5.891573 3.163516 0.001489 7 1 0 -5.561032 2.578666 -0.870391 8 1 0 -5.562933 2.582787 0.876828 9 6 0 -5.188649 4.521649 -0.000946 10 1 0 -5.518919 5.106347 0.871132 11 1 0 -5.517628 5.102550 -0.876051 12 6 0 -3.680826 4.476833 0.000237 13 1 0 -3.203714 5.458967 -0.001256 14 6 0 -2.900599 3.394951 0.002775 15 1 0 -3.299493 2.384011 0.004341 16 1 0 -1.817439 3.484801 0.003368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086817 0.000000 3 H 1.086883 1.846157 0.000000 4 C 1.333866 2.127248 2.111048 0.000000 5 H 2.086221 3.076492 2.412457 1.091900 0.000000 6 C 2.550405 2.852768 3.527058 1.508427 2.194937 7 H 3.246025 3.617356 4.132971 2.129048 2.499042 8 H 3.246249 3.617721 4.133153 2.129068 2.498857 9 C 2.999992 2.706814 4.086863 2.571398 3.534542 10 H 2.917537 2.433955 3.950428 2.810341 3.822160 11 H 2.916686 2.432655 3.949634 2.809996 3.822046 12 C 4.502739 4.182026 5.588875 3.928938 4.761045 13 H 5.111427 4.579840 6.188513 4.761182 5.681930 14 C 5.354438 5.239258 6.413002 4.502608 5.111094 15 H 5.239212 5.347097 6.233782 4.181882 4.579462 16 H 6.413009 6.233840 7.479698 5.588743 6.188171 6 7 8 9 10 6 C 0.000000 7 H 1.100673 0.000000 8 H 1.100667 1.747225 0.000000 9 C 1.529259 2.160969 2.160963 0.000000 10 H 2.160959 3.069828 2.523950 1.100668 0.000000 11 H 2.160965 2.524264 3.069828 1.100674 1.747188 12 C 2.571421 2.810019 2.810364 1.508490 2.129162 13 H 3.534642 3.822104 3.822219 2.195116 2.499115 14 C 2.999915 2.916616 2.917465 2.550419 3.246308 15 H 2.706754 2.432613 2.433908 2.852794 3.617774 16 H 4.086784 3.949561 3.950353 3.527057 4.133205 11 12 13 14 15 11 H 0.000000 12 C 2.129142 0.000000 13 H 2.499299 1.091891 0.000000 14 C 3.246085 1.333877 2.086159 0.000000 15 H 3.617412 2.127284 3.076453 1.086793 0.000000 16 H 4.133024 2.111007 2.412284 1.086881 1.846138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635489 0.470996 -0.000510 2 1 0 -2.227644 1.478386 -0.000874 3 1 0 -3.719406 0.390754 -0.000703 4 6 0 -1.864799 -0.617689 0.000118 5 1 0 -2.350419 -1.595656 0.000415 6 6 0 -0.357495 -0.675872 0.000412 7 1 0 -0.032954 -1.261657 -0.873093 8 1 0 -0.033257 -1.261493 0.874132 9 6 0 0.357494 0.675951 0.000413 10 1 0 0.033224 1.261580 0.874116 11 1 0 0.032920 1.261747 -0.873072 12 6 0 1.864859 0.617709 0.000117 13 1 0 2.350696 1.595558 0.000414 14 6 0 2.635422 -0.471080 -0.000510 15 1 0 2.227543 -1.478429 -0.000871 16 1 0 3.719340 -0.390879 -0.000703 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2876739 1.6551316 1.4692957 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8220509631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609612847 A.U. after 14 cycles Convg = 0.3060D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163294 -0.000025574 0.000000740 2 1 -0.000062437 -0.000103466 0.000002144 3 1 0.000198913 0.000216322 -0.000000552 4 6 0.000100724 -0.000965873 0.000001890 5 1 -0.000063858 0.000408082 -0.000000247 6 6 -0.000381138 0.000539728 -0.000004729 7 1 0.000063314 -0.000061322 0.000115241 8 1 0.000067330 -0.000063195 -0.000114279 9 6 0.000408415 -0.000527389 -0.000001605 10 1 -0.000061125 0.000060338 -0.000111354 11 1 -0.000057540 0.000059483 0.000111509 12 6 -0.000125662 0.000937224 -0.000002515 13 1 0.000048548 -0.000397183 0.000001615 14 6 -0.000156551 0.000052408 0.000000349 15 1 0.000053510 0.000091242 0.000001731 16 1 -0.000195737 -0.000220826 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965873 RMS 0.000265558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000885848 RMS 0.000227194 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-04 DEPred=-1.11D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 5.35D-02 DXNew= 8.4853D-01 1.6048D-01 Trust test= 1.15D+00 RLast= 5.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01256 0.01256 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03555 Eigenvalues --- 0.03555 0.04608 0.05161 0.09793 0.09954 Eigenvalues --- 0.13137 0.13138 0.14819 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16120 0.21700 0.21944 Eigenvalues --- 0.22002 0.25616 0.28517 0.28860 0.35887 Eigenvalues --- 0.36351 0.37071 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37440 0.40535 Eigenvalues --- 0.53930 0.56491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.32183093D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17795 -0.17795 Iteration 1 RMS(Cart)= 0.00354544 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05379 -0.00012 -0.00010 -0.00031 -0.00041 2.05337 R2 2.05391 -0.00022 -0.00046 -0.00020 -0.00066 2.05325 R3 2.52064 -0.00011 0.00069 -0.00082 -0.00013 2.52051 R4 2.06339 -0.00034 -0.00007 -0.00089 -0.00096 2.06243 R5 2.85051 -0.00035 -0.00049 -0.00072 -0.00121 2.84930 R6 2.07997 -0.00004 -0.00007 0.00007 0.00000 2.07997 R7 2.07996 -0.00004 -0.00007 0.00008 0.00001 2.07997 R8 2.88988 0.00002 -0.00091 0.00095 0.00005 2.88993 R9 2.07996 -0.00004 -0.00007 0.00007 0.00001 2.07997 R10 2.07997 -0.00004 -0.00007 0.00007 0.00000 2.07997 R11 2.85063 -0.00039 -0.00046 -0.00093 -0.00139 2.84924 R12 2.06338 -0.00033 -0.00009 -0.00087 -0.00095 2.06242 R13 2.52066 -0.00012 0.00066 -0.00082 -0.00016 2.52050 R14 2.05374 -0.00011 -0.00010 -0.00026 -0.00036 2.05338 R15 2.05391 -0.00021 -0.00045 -0.00020 -0.00065 2.05326 A1 2.02938 -0.00015 -0.00124 -0.00035 -0.00158 2.02779 A2 2.14089 -0.00011 -0.00012 -0.00036 -0.00048 2.14042 A3 2.11292 0.00025 0.00135 0.00071 0.00206 2.11498 A4 2.06469 0.00020 0.00029 -0.00018 0.00011 2.06480 A5 2.22539 -0.00089 -0.00099 -0.00291 -0.00390 2.22150 A6 1.99311 0.00068 0.00070 0.00308 0.00379 1.99689 A7 1.89126 0.00008 0.00140 -0.00060 0.00080 1.89206 A8 1.89130 0.00008 0.00140 -0.00062 0.00077 1.89207 A9 2.01872 -0.00016 0.00030 0.00048 0.00078 2.01950 A10 1.83377 -0.00010 -0.00296 0.00022 -0.00274 1.83102 A11 1.90985 0.00005 -0.00022 0.00025 0.00002 1.90988 A12 1.90985 0.00005 -0.00022 0.00024 0.00002 1.90987 A13 1.90985 0.00005 -0.00027 0.00031 0.00003 1.90988 A14 1.90985 0.00005 -0.00027 0.00032 0.00004 1.90989 A15 2.01868 -0.00015 0.00048 0.00030 0.00078 2.01946 A16 1.83371 -0.00010 -0.00296 0.00032 -0.00264 1.83107 A17 1.89135 0.00007 0.00135 -0.00064 0.00071 1.89206 A18 1.89132 0.00008 0.00135 -0.00062 0.00073 1.89205 A19 1.99330 0.00066 0.00061 0.00301 0.00362 1.99691 A20 2.22531 -0.00087 -0.00090 -0.00297 -0.00388 2.22143 A21 2.06458 0.00021 0.00030 -0.00004 0.00026 2.06484 A22 2.14097 -0.00011 -0.00011 -0.00044 -0.00055 2.14042 A23 2.11283 0.00026 0.00135 0.00078 0.00213 2.11496 A24 2.02938 -0.00015 -0.00124 -0.00034 -0.00158 2.02780 D1 -3.14155 0.00000 0.00000 -0.00012 -0.00012 3.14151 D2 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D3 0.00002 0.00000 -0.00001 -0.00006 -0.00006 -0.00004 D4 3.14155 0.00000 -0.00001 0.00005 0.00004 -3.14159 D5 -2.15075 -0.00002 -0.00101 -0.00073 -0.00175 -2.15249 D6 2.15147 0.00002 0.00103 -0.00037 0.00067 2.15214 D7 0.00035 0.00000 0.00001 -0.00054 -0.00052 -0.00017 D8 0.99079 -0.00002 -0.00101 -0.00063 -0.00164 0.98914 D9 -0.99018 0.00002 0.00103 -0.00027 0.00077 -0.98941 D10 -3.14130 0.00000 0.00001 -0.00043 -0.00042 3.14146 D11 1.00066 -0.00003 -0.00170 -0.00066 -0.00236 0.99830 D12 -0.99983 0.00003 0.00215 -0.00139 0.00076 -0.99908 D13 -3.14116 0.00000 0.00023 -0.00105 -0.00082 3.14121 D14 -3.14124 0.00000 0.00020 -0.00091 -0.00071 3.14124 D15 1.14145 0.00006 0.00405 -0.00164 0.00240 1.14386 D16 -0.99987 0.00003 0.00212 -0.00129 0.00083 -0.99904 D17 -1.14067 -0.00006 -0.00359 -0.00038 -0.00397 -1.14464 D18 -3.14116 0.00000 0.00026 -0.00111 -0.00085 3.14117 D19 1.00070 -0.00003 -0.00167 -0.00076 -0.00243 0.99827 D20 -3.14130 0.00000 0.00001 -0.00043 -0.00042 3.14146 D21 0.00035 0.00000 0.00001 -0.00053 -0.00052 -0.00017 D22 -0.99017 0.00002 0.00106 -0.00032 0.00074 -0.98943 D23 2.15148 0.00002 0.00106 -0.00042 0.00064 2.15212 D24 0.99078 -0.00002 -0.00104 -0.00058 -0.00162 0.98916 D25 -2.15076 -0.00002 -0.00104 -0.00068 -0.00172 -2.15247 D26 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 D27 3.14155 0.00000 -0.00001 0.00005 0.00004 -3.14159 D28 -3.14155 0.00000 0.00000 -0.00011 -0.00012 3.14151 D29 0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.011967 0.001800 NO RMS Displacement 0.003549 0.001200 NO Predicted change in Energy=-8.457260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.176052 4.288770 -0.003222 2 1 0 -7.774577 5.298478 -0.004913 3 1 0 -9.259237 4.203512 -0.003856 4 6 0 -7.398112 3.205341 -0.000469 5 1 0 -7.876825 2.224543 0.001182 6 6 0 -5.890918 3.163173 0.000741 7 1 0 -5.558894 2.578115 -0.870436 8 1 0 -5.560181 2.581924 0.874949 9 6 0 -5.189239 4.521978 -0.001697 10 1 0 -5.521536 5.107179 0.869276 11 1 0 -5.519633 5.103077 -0.876136 12 6 0 -3.682078 4.479753 0.000038 13 1 0 -3.203311 5.460518 -0.001883 14 6 0 -2.904252 3.396250 0.003619 15 1 0 -3.305826 2.386577 0.005771 16 1 0 -1.821057 3.481412 0.004577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086598 0.000000 3 H 1.086535 1.844767 0.000000 4 C 1.333798 2.126727 2.111905 0.000000 5 H 2.085806 3.075641 2.414002 1.091391 0.000000 6 C 2.547317 2.847408 3.525322 1.507784 2.196554 7 H 3.244675 3.613690 4.133451 2.129079 2.501506 8 H 3.244578 3.613499 4.133384 2.129083 2.501605 9 C 2.995904 2.699432 4.082439 2.571508 3.535722 10 H 2.911615 2.424252 3.943270 2.809801 3.822376 11 H 2.912325 2.425280 3.943948 2.810138 3.822564 12 C 4.498031 4.173593 5.583997 3.928490 4.762548 13 H 5.108928 4.574138 6.185006 4.762581 5.684476 14 C 5.346822 5.228633 6.406056 4.497915 5.108755 15 H 5.228530 5.333762 6.224504 4.173394 4.573872 16 H 6.406079 6.224646 7.473153 5.583886 6.184824 6 7 8 9 10 6 C 0.000000 7 H 1.100673 0.000000 8 H 1.100671 1.745389 0.000000 9 C 1.529284 2.161008 2.160999 0.000000 10 H 2.161008 3.069879 2.525557 1.100671 0.000000 11 H 2.161017 2.525274 3.069879 1.100673 1.745418 12 C 2.571450 2.810051 2.809714 1.507753 2.129047 13 H 3.535680 3.822487 3.822300 2.196536 2.501586 14 C 2.995748 2.912119 2.911409 2.547245 3.244505 15 H 2.699228 2.425024 2.423995 2.847321 3.613403 16 H 4.082286 3.943732 3.943054 3.525261 4.133324 11 12 13 14 15 11 H 0.000000 12 C 2.129043 0.000000 13 H 2.501486 1.091386 0.000000 14 C 3.244603 1.333793 2.085826 0.000000 15 H 3.613596 2.126730 3.075660 1.086602 0.000000 16 H 4.133391 2.111896 2.414028 1.086538 1.844777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.631479 0.471856 -0.000360 2 1 0 2.220199 1.477612 -0.000590 3 1 0 3.715442 0.397141 -0.000522 4 6 0 1.864115 -0.619093 0.000055 5 1 0 2.352347 -1.595189 0.000188 6 6 0 0.357403 -0.675924 0.000317 7 1 0 0.031864 -1.262201 0.873121 8 1 0 0.031557 -1.262351 -0.872269 9 6 0 -0.357462 0.675992 0.000317 10 1 0 -0.031652 1.262415 -0.872284 11 1 0 -0.031958 1.262266 0.873134 12 6 0 -1.864142 0.619104 0.000054 13 1 0 -2.352427 1.595167 0.000190 14 6 0 -2.631391 -0.471920 -0.000360 15 1 0 -2.220015 -1.477641 -0.000591 16 1 0 -3.715364 -0.397302 -0.000521 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2712153 1.6588673 1.4719040 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9245387862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758923. SCF Done: E(RB3LYP) = -234.609621878 A.U. after 12 cycles Convg = 0.5569D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027206 0.000099937 0.000001123 2 1 0.000019950 0.000009224 -0.000003310 3 1 -0.000043335 0.000009704 0.000000703 4 6 -0.000037047 -0.000171830 0.000002422 5 1 0.000025918 0.000064484 -0.000002650 6 6 0.000167214 -0.000066641 -0.000000818 7 1 -0.000005066 0.000036704 -0.000041935 8 1 -0.000009610 0.000036099 0.000044563 9 6 -0.000182438 0.000067360 -0.000001412 10 1 0.000005123 -0.000034220 0.000042437 11 1 0.000000768 -0.000035219 -0.000039468 12 6 0.000043779 0.000166008 0.000001621 13 1 -0.000022401 -0.000063677 -0.000002342 14 6 -0.000013748 -0.000100694 0.000001481 15 1 -0.000017925 -0.000005568 -0.000003271 16 1 0.000041614 -0.000011672 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182438 RMS 0.000060909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000147898 RMS 0.000048256 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.03D-06 DEPred=-8.46D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6357D-02 Trust test= 1.07D+00 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01254 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03544 Eigenvalues --- 0.03545 0.05145 0.05177 0.09805 0.09899 Eigenvalues --- 0.13145 0.13146 0.14440 0.15706 0.16000 Eigenvalues --- 0.16000 0.16001 0.16111 0.20483 0.21936 Eigenvalues --- 0.22003 0.25682 0.28519 0.29050 0.34711 Eigenvalues --- 0.36085 0.37016 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37709 0.38666 Eigenvalues --- 0.53931 0.57395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.16957791D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07024 -0.07686 0.00662 Iteration 1 RMS(Cart)= 0.00104235 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05337 0.00001 -0.00003 0.00001 -0.00001 2.05336 R2 2.05325 0.00004 -0.00003 0.00013 0.00010 2.05336 R3 2.52051 0.00009 -0.00003 0.00024 0.00021 2.52072 R4 2.06243 -0.00007 -0.00006 -0.00016 -0.00023 2.06220 R5 2.84930 0.00001 -0.00007 0.00024 0.00017 2.84947 R6 2.07997 0.00001 0.00000 0.00002 0.00002 2.07999 R7 2.07997 0.00001 0.00000 0.00002 0.00003 2.07999 R8 2.88993 -0.00007 0.00004 -0.00024 -0.00020 2.88972 R9 2.07997 0.00001 0.00000 0.00002 0.00003 2.07999 R10 2.07997 0.00001 0.00000 0.00002 0.00002 2.07999 R11 2.84924 0.00003 -0.00008 0.00032 0.00024 2.84948 R12 2.06242 -0.00007 -0.00006 -0.00016 -0.00022 2.06220 R13 2.52050 0.00010 -0.00004 0.00026 0.00022 2.52073 R14 2.05338 0.00001 -0.00002 0.00000 -0.00002 2.05336 R15 2.05326 0.00004 -0.00003 0.00013 0.00010 2.05336 A1 2.02779 0.00000 -0.00007 0.00001 -0.00006 2.02774 A2 2.14042 -0.00003 -0.00003 -0.00010 -0.00013 2.14029 A3 2.11498 0.00002 0.00009 0.00009 0.00019 2.11516 A4 2.06480 0.00007 0.00000 0.00019 0.00019 2.06498 A5 2.22150 -0.00015 -0.00024 -0.00039 -0.00063 2.22087 A6 1.99689 0.00008 0.00024 0.00020 0.00044 1.99733 A7 1.89206 0.00005 0.00000 0.00012 0.00013 1.89219 A8 1.89207 0.00005 0.00000 0.00012 0.00012 1.89219 A9 2.01950 -0.00014 0.00004 -0.00054 -0.00049 2.01901 A10 1.83102 0.00002 -0.00008 0.00066 0.00058 1.83160 A11 1.90988 0.00002 0.00001 -0.00013 -0.00012 1.90976 A12 1.90987 0.00002 0.00001 -0.00012 -0.00011 1.90976 A13 1.90988 0.00002 0.00001 -0.00014 -0.00013 1.90975 A14 1.90989 0.00001 0.00001 -0.00015 -0.00014 1.90975 A15 2.01946 -0.00013 0.00004 -0.00048 -0.00045 2.01901 A16 1.83107 0.00002 -0.00008 0.00061 0.00053 1.83160 A17 1.89206 0.00005 0.00000 0.00014 0.00014 1.89220 A18 1.89205 0.00005 0.00000 0.00014 0.00015 1.89220 A19 1.99691 0.00007 0.00023 0.00019 0.00042 1.99733 A20 2.22143 -0.00013 -0.00024 -0.00033 -0.00056 2.22087 A21 2.06484 0.00006 0.00001 0.00014 0.00014 2.06498 A22 2.14042 -0.00003 -0.00003 -0.00011 -0.00014 2.14028 A23 2.11496 0.00003 0.00010 0.00010 0.00020 2.11517 A24 2.02780 0.00000 -0.00006 0.00000 -0.00006 2.02773 D1 3.14151 0.00000 -0.00001 0.00018 0.00017 -3.14151 D2 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D3 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D4 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D5 -2.15249 0.00004 -0.00009 0.00086 0.00078 -2.15171 D6 2.15214 -0.00003 0.00001 -0.00004 -0.00003 2.15211 D7 -0.00017 0.00000 -0.00004 0.00040 0.00037 0.00019 D8 0.98914 0.00003 -0.00008 0.00075 0.00067 0.98982 D9 -0.98941 -0.00003 0.00002 -0.00015 -0.00013 -0.98954 D10 3.14146 0.00000 -0.00003 0.00029 0.00026 -3.14146 D11 0.99830 0.00002 -0.00010 0.00111 0.00101 0.99931 D12 -0.99908 -0.00002 -0.00003 0.00055 0.00052 -0.99855 D13 3.14121 0.00000 -0.00007 0.00084 0.00077 -3.14121 D14 3.14124 0.00000 -0.00006 0.00078 0.00073 -3.14122 D15 1.14386 -0.00004 0.00002 0.00022 0.00024 1.14409 D16 -0.99904 -0.00002 -0.00002 0.00051 0.00048 -0.99856 D17 -1.14464 0.00004 -0.00015 0.00144 0.00129 -1.14334 D18 3.14117 0.00000 -0.00007 0.00087 0.00080 -3.14121 D19 0.99827 0.00002 -0.00011 0.00116 0.00105 0.99932 D20 3.14146 0.00000 -0.00003 0.00029 0.00026 -3.14146 D21 -0.00017 0.00000 -0.00004 0.00040 0.00037 0.00019 D22 -0.98943 -0.00003 0.00001 -0.00012 -0.00011 -0.98954 D23 2.15212 -0.00003 0.00001 -0.00001 -0.00001 2.15211 D24 0.98916 0.00003 -0.00008 0.00073 0.00066 0.98982 D25 -2.15247 0.00003 -0.00008 0.00084 0.00076 -2.15172 D26 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D27 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D28 3.14151 0.00000 -0.00001 0.00017 0.00016 -3.14151 D29 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002619 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-3.537143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.175269 4.288764 -0.003933 2 1 0 -7.773191 5.298224 -0.006091 3 1 0 -9.258564 4.204211 -0.004909 4 6 0 -7.397773 3.204883 -0.000332 5 1 0 -7.876709 2.224328 0.001587 6 6 0 -5.890484 3.162952 0.001401 7 1 0 -5.557920 2.578165 -0.869767 8 1 0 -5.559810 2.582268 0.876027 9 6 0 -5.189739 4.522118 -0.001039 10 1 0 -5.522017 5.106757 0.870338 11 1 0 -5.520717 5.102946 -0.875454 12 6 0 -3.682440 4.480195 0.000172 13 1 0 -3.203510 5.460753 -0.001477 14 6 0 -2.904936 3.396315 0.002905 15 1 0 -3.307010 2.386853 0.004589 16 1 0 -1.821639 3.480869 0.003526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086592 0.000000 3 H 1.086590 1.844777 0.000000 4 C 1.333909 2.126746 2.112161 0.000000 5 H 2.085921 3.075649 2.414437 1.091271 0.000000 6 C 2.547101 2.846757 3.525369 1.507873 2.196840 7 H 3.244431 3.612766 4.133615 2.129260 2.502247 8 H 3.244546 3.612977 4.133706 2.129263 2.502156 9 C 2.994637 2.697515 4.081228 2.571094 3.535485 10 H 2.910878 2.423339 3.942389 2.809564 3.822002 11 H 2.910170 2.422306 3.941710 2.809239 3.821825 12 C 4.496907 4.171744 5.582952 3.928119 4.762439 13 H 5.108028 4.572572 6.184059 4.762435 5.684474 14 C 5.345365 5.226590 6.404791 4.496915 5.108041 15 H 5.226594 5.331319 6.222851 4.171755 4.572589 16 H 6.404792 6.222848 7.472024 5.582960 6.184074 6 7 8 9 10 6 C 0.000000 7 H 1.100685 0.000000 8 H 1.100685 1.745799 0.000000 9 C 1.529176 2.160833 2.160836 0.000000 10 H 2.160832 3.069695 2.524778 1.100685 0.000000 11 H 2.160828 2.525061 3.069695 1.100686 1.745796 12 C 2.571106 2.809259 2.809585 1.507882 2.129275 13 H 3.535494 3.821843 3.822020 2.196848 2.502169 14 C 2.994655 2.910198 2.910906 2.547111 3.244559 15 H 2.697531 2.422332 2.423365 2.846763 3.612984 16 H 4.081246 3.941739 3.942418 3.525382 4.133723 11 12 13 14 15 11 H 0.000000 12 C 2.129272 0.000000 13 H 2.502260 1.091270 0.000000 14 C 3.244444 1.333910 2.085922 0.000000 15 H 3.612774 2.126746 3.075648 1.086591 0.000000 16 H 4.133632 2.112166 2.414443 1.086591 1.844776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630672 -0.471991 -0.000371 2 1 0 2.218738 -1.477471 -0.000608 3 1 0 3.714743 -0.398041 -0.000549 4 6 0 1.863815 0.619450 0.000063 5 1 0 2.352321 1.595275 0.000198 6 6 0 0.357007 0.676127 0.000324 7 1 0 0.030958 1.262156 -0.872471 8 1 0 0.031252 1.262007 0.873329 9 6 0 -0.357000 -0.676121 0.000324 10 1 0 -0.031235 -1.261997 0.873327 11 1 0 -0.030941 -1.262147 -0.872469 12 6 0 -1.863817 -0.619452 0.000063 13 1 0 -2.352316 -1.595279 0.000198 14 6 0 -2.630681 0.471985 -0.000371 15 1 0 -2.218751 1.477467 -0.000608 16 1 0 -3.714753 0.398034 -0.000548 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2666667 1.6596978 1.4724921 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9400613254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758923. SCF Done: E(RB3LYP) = -234.609622286 A.U. after 12 cycles Convg = 0.8172D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028888 -0.000011613 -0.000001317 2 1 0.000009175 0.000006880 0.000003272 3 1 -0.000005327 -0.000002623 -0.000000335 4 6 -0.000038757 0.000023769 -0.000002997 5 1 0.000002596 -0.000000763 0.000002788 6 6 0.000054583 -0.000065285 0.000000515 7 1 -0.000014803 0.000009675 -0.000003153 8 1 -0.000010656 0.000009629 0.000001310 9 6 -0.000050910 0.000064917 0.000000093 10 1 0.000011746 -0.000009601 0.000001578 11 1 0.000015865 -0.000009669 -0.000003294 12 6 0.000035418 -0.000025543 -0.000002698 13 1 -0.000002624 0.000001300 0.000002733 14 6 -0.000030500 0.000013188 -0.000001389 15 1 -0.000009419 -0.000007327 0.000003262 16 1 0.000004726 0.000003064 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065285 RMS 0.000021227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036688 RMS 0.000011881 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.08D-07 DEPred=-3.54D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00248 0.01254 0.01258 Eigenvalues --- 0.02681 0.02681 0.02681 0.02691 0.03548 Eigenvalues --- 0.03549 0.04715 0.05162 0.09798 0.10126 Eigenvalues --- 0.13142 0.13143 0.14596 0.15804 0.16000 Eigenvalues --- 0.16000 0.16001 0.16120 0.19558 0.21937 Eigenvalues --- 0.22007 0.23919 0.28518 0.29680 0.33210 Eigenvalues --- 0.36157 0.37157 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37405 0.37772 Eigenvalues --- 0.53936 0.59883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.07620196D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11941 -0.09631 -0.03528 0.01218 Iteration 1 RMS(Cart)= 0.00075294 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05336 0.00001 0.00000 0.00001 0.00001 2.05337 R2 2.05336 0.00001 0.00003 -0.00001 0.00002 2.05338 R3 2.52072 -0.00003 -0.00003 0.00000 -0.00003 2.52070 R4 2.06220 0.00000 -0.00004 0.00003 -0.00002 2.06219 R5 2.84947 0.00000 0.00003 0.00006 0.00008 2.84955 R6 2.07999 -0.00001 0.00001 -0.00004 -0.00003 2.07997 R7 2.07999 -0.00001 0.00001 -0.00004 -0.00003 2.07997 R8 2.88972 0.00002 0.00004 0.00005 0.00009 2.88982 R9 2.07999 -0.00001 0.00001 -0.00004 -0.00003 2.07996 R10 2.07999 -0.00001 0.00001 -0.00004 -0.00003 2.07997 R11 2.84948 0.00000 0.00003 0.00004 0.00006 2.84955 R12 2.06220 0.00000 -0.00004 0.00003 -0.00001 2.06219 R13 2.52073 -0.00003 -0.00002 -0.00001 -0.00003 2.52069 R14 2.05336 0.00001 0.00000 0.00001 0.00001 2.05337 R15 2.05336 0.00001 0.00003 -0.00001 0.00002 2.05338 A1 2.02774 0.00001 0.00004 0.00000 0.00005 2.02778 A2 2.14029 0.00000 -0.00002 -0.00001 -0.00002 2.14026 A3 2.11516 0.00000 -0.00002 0.00000 -0.00002 2.11514 A4 2.06498 0.00002 0.00001 0.00007 0.00007 2.06506 A5 2.22087 -0.00003 -0.00010 -0.00003 -0.00012 2.22074 A6 1.99733 0.00001 0.00009 -0.00004 0.00005 1.99738 A7 1.89219 0.00001 -0.00006 0.00004 -0.00002 1.89217 A8 1.89219 0.00001 -0.00006 0.00004 -0.00003 1.89217 A9 2.01901 -0.00004 -0.00006 -0.00013 -0.00019 2.01882 A10 1.83160 0.00000 0.00021 0.00000 0.00021 1.83182 A11 1.90976 0.00001 0.00000 0.00004 0.00004 1.90979 A12 1.90976 0.00001 0.00000 0.00002 0.00003 1.90979 A13 1.90975 0.00001 0.00000 0.00003 0.00003 1.90979 A14 1.90975 0.00001 0.00000 0.00004 0.00004 1.90979 A15 2.01901 -0.00004 -0.00007 -0.00013 -0.00020 2.01882 A16 1.83160 0.00000 0.00021 0.00001 0.00022 1.83182 A17 1.89220 0.00001 -0.00006 0.00003 -0.00003 1.89217 A18 1.89220 0.00001 -0.00006 0.00003 -0.00003 1.89217 A19 1.99733 0.00001 0.00009 -0.00004 0.00005 1.99738 A20 2.22087 -0.00003 -0.00009 -0.00003 -0.00013 2.22074 A21 2.06498 0.00002 0.00000 0.00007 0.00008 2.06506 A22 2.14028 0.00000 -0.00002 0.00000 -0.00002 2.14026 A23 2.11517 0.00000 -0.00002 0.00000 -0.00002 2.11514 A24 2.02773 0.00001 0.00004 0.00001 0.00005 2.02778 D1 -3.14151 0.00000 0.00002 -0.00020 -0.00018 3.14150 D2 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D3 0.00004 0.00000 0.00001 -0.00009 -0.00008 -0.00004 D4 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14156 D5 -2.15171 0.00000 0.00012 -0.00039 -0.00027 -2.15198 D6 2.15211 -0.00001 -0.00006 -0.00043 -0.00049 2.15162 D7 0.00019 0.00000 0.00003 -0.00040 -0.00037 -0.00018 D8 0.98982 0.00000 0.00011 -0.00024 -0.00013 0.98968 D9 -0.98954 0.00000 -0.00007 -0.00029 -0.00036 -0.98990 D10 -3.14146 0.00000 0.00002 -0.00026 -0.00024 3.14149 D11 0.99931 0.00001 0.00018 -0.00076 -0.00058 0.99874 D12 -0.99855 -0.00001 -0.00007 -0.00082 -0.00088 -0.99944 D13 -3.14121 0.00000 0.00006 -0.00079 -0.00074 3.14124 D14 -3.14122 0.00000 0.00006 -0.00077 -0.00072 3.14125 D15 1.14409 -0.00002 -0.00019 -0.00083 -0.00102 1.14308 D16 -0.99856 -0.00001 -0.00007 -0.00081 -0.00087 -0.99943 D17 -1.14334 0.00001 0.00031 -0.00073 -0.00043 -1.14377 D18 -3.14121 0.00000 0.00006 -0.00079 -0.00073 3.14124 D19 0.99932 0.00001 0.00018 -0.00077 -0.00059 0.99873 D20 -3.14146 0.00000 0.00002 -0.00026 -0.00024 3.14149 D21 0.00019 0.00000 0.00003 -0.00040 -0.00037 -0.00018 D22 -0.98954 0.00000 -0.00007 -0.00029 -0.00036 -0.98990 D23 2.15211 -0.00001 -0.00006 -0.00043 -0.00049 2.15162 D24 0.98982 0.00000 0.00011 -0.00025 -0.00013 0.98968 D25 -2.15172 0.00000 0.00012 -0.00039 -0.00027 -2.15198 D26 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D27 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14156 D28 -3.14151 0.00000 0.00002 -0.00019 -0.00018 3.14150 D29 0.00004 0.00000 0.00001 -0.00009 -0.00008 -0.00004 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002160 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-3.325712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.175054 4.288744 -0.003245 2 1 0 -7.772835 5.298154 -0.004948 3 1 0 -9.258369 4.204291 -0.003869 4 6 0 -7.397688 3.204784 -0.000476 5 1 0 -7.876659 2.224254 0.001199 6 6 0 -5.890354 3.162865 0.000757 7 1 0 -5.558095 2.578323 -0.870673 8 1 0 -5.559417 2.582147 0.875240 9 6 0 -5.189858 4.522214 -0.001684 10 1 0 -5.522388 5.106889 0.869553 11 1 0 -5.520518 5.102799 -0.876361 12 6 0 -3.682525 4.480292 0.000028 13 1 0 -3.203550 5.460819 -0.001867 14 6 0 -2.905168 3.396329 0.003594 15 1 0 -3.307396 2.386924 0.005731 16 1 0 -1.821852 3.480774 0.004566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086596 0.000000 3 H 1.086602 1.844817 0.000000 4 C 1.333894 2.126724 2.112146 0.000000 5 H 2.085948 3.075659 2.414476 1.091263 0.000000 6 C 2.547052 2.846616 3.525353 1.507918 2.196906 7 H 3.244448 3.612759 4.133660 2.129272 2.502251 8 H 3.244344 3.612567 4.133574 2.129272 2.502328 9 C 2.994313 2.697011 4.080915 2.571019 3.535467 10 H 2.909945 2.421951 3.941460 2.809218 3.821808 11 H 2.910597 2.422902 3.942092 2.809520 3.821980 12 C 4.496612 4.171278 5.582672 3.928022 4.762401 13 H 5.107799 4.572181 6.183826 4.762404 5.684479 14 C 5.344919 5.226012 6.404376 4.496604 5.107787 15 H 5.226002 5.330621 6.222299 4.171262 4.572160 16 H 6.404377 6.222311 7.471635 5.582665 6.183812 6 7 8 9 10 6 C 0.000000 7 H 1.100670 0.000000 8 H 1.100670 1.745918 0.000000 9 C 1.529225 2.160891 2.160886 0.000000 10 H 2.160887 3.069740 2.525020 1.100670 0.000000 11 H 2.160892 2.524762 3.069740 1.100670 1.745919 12 C 2.571016 2.809514 2.809212 1.507916 2.129270 13 H 3.535465 3.821974 3.821803 2.196906 2.502328 14 C 2.994303 2.910585 2.909932 2.547048 3.244340 15 H 2.696995 2.422884 2.421933 2.846609 3.612560 16 H 4.080905 3.942077 3.941446 3.525350 4.133571 11 12 13 14 15 11 H 0.000000 12 C 2.129270 0.000000 13 H 2.502251 1.091263 0.000000 14 C 3.244444 1.333893 2.085948 0.000000 15 H 3.612752 2.126721 3.075658 1.086597 0.000000 16 H 4.133658 2.112146 2.414479 1.086602 1.844817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630445 0.472030 -0.000339 2 1 0 2.218346 1.477448 -0.000557 3 1 0 3.714536 0.398206 -0.000514 4 6 0 1.863746 -0.619505 0.000059 5 1 0 2.352309 -1.595292 0.000169 6 6 0 0.356895 -0.676205 0.000299 7 1 0 0.031163 -1.261993 0.873354 8 1 0 0.030890 -1.262130 -0.872564 9 6 0 -0.356898 0.676210 0.000299 10 1 0 -0.030896 1.262135 -0.872564 11 1 0 -0.031169 1.261999 0.873355 12 6 0 -1.863748 0.619505 0.000059 13 1 0 -2.352316 1.595290 0.000170 14 6 0 -2.630439 -0.472034 -0.000339 15 1 0 -2.218331 -1.477449 -0.000557 16 1 0 -3.714531 -0.398219 -0.000513 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2651979 1.6599382 1.4726598 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9444891640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758923. SCF Done: E(RB3LYP) = -234.609622316 A.U. after 12 cycles Convg = 0.4092D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004334 -0.000007290 0.000001708 2 1 0.000001844 0.000002767 -0.000003346 3 1 0.000001724 0.000002536 0.000000049 4 6 -0.000005140 0.000017862 0.000003856 5 1 -0.000001612 -0.000003651 -0.000003085 6 6 -0.000000619 -0.000010066 -0.000000889 7 1 -0.000000582 0.000001805 0.000003452 8 1 -0.000004794 0.000001750 -0.000001755 9 6 0.000000103 0.000010067 -0.000000900 10 1 0.000004535 -0.000001698 -0.000001721 11 1 0.000000351 -0.000001727 0.000003445 12 6 0.000005085 -0.000016870 0.000003836 13 1 0.000001597 0.000003525 -0.000003057 14 6 -0.000003807 0.000006182 0.000001638 15 1 -0.000001516 -0.000002682 -0.000003316 16 1 -0.000001503 -0.000002509 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017862 RMS 0.000005035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010798 RMS 0.000002617 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.98D-08 DEPred=-3.33D-08 R= 8.95D-01 Trust test= 8.95D-01 RLast= 2.59D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00315 0.01254 0.01297 Eigenvalues --- 0.02681 0.02681 0.02681 0.02772 0.03550 Eigenvalues --- 0.03551 0.04340 0.05163 0.09797 0.10132 Eigenvalues --- 0.13141 0.13143 0.14548 0.15821 0.16000 Eigenvalues --- 0.16000 0.16001 0.16134 0.19164 0.21939 Eigenvalues --- 0.22013 0.23025 0.28529 0.29734 0.32685 Eigenvalues --- 0.35750 0.37030 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37445 0.37717 Eigenvalues --- 0.53940 0.58888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.37110311D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68447 0.37387 -0.05459 -0.00830 0.00454 Iteration 1 RMS(Cart)= 0.00039835 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R2 2.05338 0.00000 0.00001 -0.00001 0.00000 2.05338 R3 2.52070 -0.00001 0.00000 -0.00002 -0.00002 2.52068 R4 2.06219 0.00001 -0.00001 0.00002 0.00001 2.06220 R5 2.84955 0.00000 -0.00001 0.00001 0.00000 2.84955 R6 2.07997 0.00000 0.00001 -0.00002 -0.00001 2.07996 R7 2.07997 0.00000 0.00001 -0.00002 -0.00001 2.07996 R8 2.88982 0.00001 -0.00002 0.00004 0.00002 2.88984 R9 2.07996 0.00000 0.00001 -0.00002 -0.00001 2.07996 R10 2.07997 0.00000 0.00001 -0.00002 -0.00001 2.07996 R11 2.84955 0.00000 0.00000 0.00000 0.00000 2.84955 R12 2.06219 0.00000 -0.00001 0.00002 0.00001 2.06220 R13 2.52069 -0.00001 0.00001 -0.00002 -0.00002 2.52068 R14 2.05337 0.00000 0.00000 0.00001 0.00000 2.05337 R15 2.05338 0.00000 0.00001 -0.00001 0.00000 2.05338 A1 2.02778 0.00000 0.00001 0.00000 0.00001 2.02779 A2 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A3 2.11514 0.00000 -0.00001 0.00000 -0.00001 2.11513 A4 2.06506 0.00000 -0.00002 0.00003 0.00001 2.06507 A5 2.22074 0.00000 0.00001 -0.00001 0.00001 2.22075 A6 1.99738 0.00000 0.00001 -0.00002 -0.00002 1.99737 A7 1.89217 0.00000 -0.00002 0.00001 -0.00001 1.89216 A8 1.89217 0.00000 -0.00002 0.00001 -0.00001 1.89216 A9 2.01882 0.00000 0.00003 -0.00004 -0.00001 2.01881 A10 1.83182 0.00000 0.00003 -0.00002 0.00001 1.83183 A11 1.90979 0.00000 -0.00001 0.00002 0.00000 1.90980 A12 1.90979 0.00000 -0.00001 0.00002 0.00001 1.90980 A13 1.90979 0.00000 -0.00001 0.00002 0.00001 1.90980 A14 1.90979 0.00000 -0.00002 0.00002 0.00000 1.90980 A15 2.01882 0.00000 0.00003 -0.00004 -0.00001 2.01881 A16 1.83182 0.00000 0.00003 -0.00001 0.00001 1.83183 A17 1.89217 0.00000 -0.00001 0.00001 -0.00001 1.89216 A18 1.89217 0.00000 -0.00001 0.00001 -0.00001 1.89216 A19 1.99738 0.00000 0.00001 -0.00002 -0.00002 1.99737 A20 2.22074 0.00000 0.00002 -0.00001 0.00001 2.22075 A21 2.06506 0.00000 -0.00002 0.00003 0.00001 2.06507 A22 2.14026 0.00000 0.00000 0.00000 0.00000 2.14026 A23 2.11514 0.00000 -0.00001 0.00000 -0.00001 2.11513 A24 2.02778 0.00000 0.00001 0.00000 0.00001 2.02779 D1 3.14150 0.00000 0.00007 0.00005 0.00011 -3.14157 D2 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D3 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 D4 -3.14156 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D5 -2.15198 0.00000 0.00015 0.00006 0.00021 -2.15177 D6 2.15162 0.00000 0.00013 0.00007 0.00020 2.15182 D7 -0.00018 0.00000 0.00014 0.00007 0.00020 0.00003 D8 0.98968 0.00000 0.00010 0.00002 0.00012 0.98981 D9 -0.98990 0.00000 0.00008 0.00003 0.00011 -0.98979 D10 3.14149 0.00000 0.00009 0.00003 0.00011 -3.14158 D11 0.99874 0.00000 0.00028 0.00013 0.00041 0.99914 D12 -0.99944 0.00000 0.00026 0.00013 0.00039 -0.99905 D13 3.14124 0.00000 0.00027 0.00013 0.00040 -3.14155 D14 3.14125 0.00000 0.00026 0.00013 0.00039 -3.14155 D15 1.14308 0.00000 0.00024 0.00013 0.00037 1.14345 D16 -0.99943 0.00000 0.00025 0.00013 0.00038 -0.99905 D17 -1.14377 0.00000 0.00029 0.00013 0.00042 -1.14335 D18 3.14124 0.00000 0.00027 0.00013 0.00039 -3.14155 D19 0.99873 0.00000 0.00028 0.00013 0.00041 0.99914 D20 3.14149 0.00000 0.00009 0.00003 0.00012 -3.14158 D21 -0.00018 0.00000 0.00014 0.00007 0.00020 0.00003 D22 -0.98990 0.00000 0.00008 0.00003 0.00012 -0.98979 D23 2.15162 0.00000 0.00013 0.00007 0.00020 2.15182 D24 0.98968 0.00000 0.00010 0.00002 0.00012 0.98981 D25 -2.15198 0.00000 0.00015 0.00006 0.00021 -2.15177 D26 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D27 -3.14156 0.00000 -0.00002 -0.00003 -0.00004 3.14158 D28 3.14150 0.00000 0.00007 0.00005 0.00011 -3.14157 D29 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-5.258421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3339 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0913 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5079 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1007 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1007 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5292 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1007 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1007 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5079 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3339 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0866 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1833 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.628 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1887 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.3191 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2393 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.4416 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.4133 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.4133 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.6698 -DE/DX = 0.0 ! ! A10 A(7,6,8) 104.9553 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4231 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4227 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4228 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4231 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.6696 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.9554 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4132 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4132 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.4416 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.2391 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.3192 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.6279 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1888 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.1833 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0053 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0011 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0023 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.002 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -123.2995 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 123.2786 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -0.0102 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.7046 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.7173 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -180.0061 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.2234 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.2634 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0202 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0198 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 65.4934 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.2634 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -65.5332 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.02 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.2233 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -180.0061 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0102 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.7174 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 123.2786 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.7046 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -123.2995 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0011 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.0019 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0053 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.175054 4.288744 -0.003245 2 1 0 -7.772835 5.298154 -0.004948 3 1 0 -9.258369 4.204291 -0.003869 4 6 0 -7.397688 3.204784 -0.000476 5 1 0 -7.876659 2.224254 0.001199 6 6 0 -5.890354 3.162865 0.000757 7 1 0 -5.558095 2.578323 -0.870673 8 1 0 -5.559417 2.582147 0.875240 9 6 0 -5.189858 4.522214 -0.001684 10 1 0 -5.522388 5.106889 0.869553 11 1 0 -5.520518 5.102799 -0.876361 12 6 0 -3.682525 4.480292 0.000028 13 1 0 -3.203550 5.460819 -0.001867 14 6 0 -2.905168 3.396329 0.003594 15 1 0 -3.307396 2.386924 0.005731 16 1 0 -1.821852 3.480774 0.004566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086596 0.000000 3 H 1.086602 1.844817 0.000000 4 C 1.333894 2.126724 2.112146 0.000000 5 H 2.085948 3.075659 2.414476 1.091263 0.000000 6 C 2.547052 2.846616 3.525353 1.507918 2.196906 7 H 3.244448 3.612759 4.133660 2.129272 2.502251 8 H 3.244344 3.612567 4.133574 2.129272 2.502328 9 C 2.994313 2.697011 4.080915 2.571019 3.535467 10 H 2.909945 2.421951 3.941460 2.809218 3.821808 11 H 2.910597 2.422902 3.942092 2.809520 3.821980 12 C 4.496612 4.171278 5.582672 3.928022 4.762401 13 H 5.107799 4.572181 6.183826 4.762404 5.684479 14 C 5.344919 5.226012 6.404376 4.496604 5.107787 15 H 5.226002 5.330621 6.222299 4.171262 4.572160 16 H 6.404377 6.222311 7.471635 5.582665 6.183812 6 7 8 9 10 6 C 0.000000 7 H 1.100670 0.000000 8 H 1.100670 1.745918 0.000000 9 C 1.529225 2.160891 2.160886 0.000000 10 H 2.160887 3.069740 2.525020 1.100670 0.000000 11 H 2.160892 2.524762 3.069740 1.100670 1.745919 12 C 2.571016 2.809514 2.809212 1.507916 2.129270 13 H 3.535465 3.821974 3.821803 2.196906 2.502328 14 C 2.994303 2.910585 2.909932 2.547048 3.244340 15 H 2.696995 2.422884 2.421933 2.846609 3.612560 16 H 4.080905 3.942077 3.941446 3.525350 4.133571 11 12 13 14 15 11 H 0.000000 12 C 2.129270 0.000000 13 H 2.502251 1.091263 0.000000 14 C 3.244444 1.333893 2.085948 0.000000 15 H 3.612752 2.126721 3.075658 1.086597 0.000000 16 H 4.133658 2.112146 2.414479 1.086602 1.844817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630445 0.472030 -0.000339 2 1 0 2.218346 1.477448 -0.000557 3 1 0 3.714536 0.398206 -0.000514 4 6 0 1.863746 -0.619505 0.000059 5 1 0 2.352309 -1.595292 0.000169 6 6 0 0.356895 -0.676205 0.000299 7 1 0 0.031163 -1.261993 0.873354 8 1 0 0.030890 -1.262130 -0.872564 9 6 0 -0.356898 0.676210 0.000299 10 1 0 -0.030896 1.262135 -0.872564 11 1 0 -0.031169 1.261999 0.873355 12 6 0 -1.863748 0.619505 0.000059 13 1 0 -2.352316 1.595290 0.000170 14 6 0 -2.630439 -0.472034 -0.000339 15 1 0 -2.218331 -1.477449 -0.000557 16 1 0 -3.714531 -0.398219 -0.000513 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2651979 1.6599382 1.4726598 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18782 -10.18777 -10.18756 -10.18740 -10.17402 Alpha occ. eigenvalues -- -10.17402 -0.81063 -0.76510 -0.70423 -0.64883 Alpha occ. eigenvalues -- -0.55910 -0.52426 -0.47745 -0.45399 -0.44802 Alpha occ. eigenvalues -- -0.41381 -0.40277 -0.36385 -0.35397 -0.34484 Alpha occ. eigenvalues -- -0.32338 -0.25549 -0.24748 Alpha virt. eigenvalues -- 0.02655 0.02936 0.10414 0.11068 0.13342 Alpha virt. eigenvalues -- 0.14402 0.15377 0.16139 0.18369 0.19683 Alpha virt. eigenvalues -- 0.19988 0.21583 0.22346 0.30795 0.30874 Alpha virt. eigenvalues -- 0.36322 0.39311 0.48289 0.52209 0.53485 Alpha virt. eigenvalues -- 0.55539 0.56609 0.60687 0.62966 0.64112 Alpha virt. eigenvalues -- 0.65824 0.66916 0.67012 0.67762 0.69995 Alpha virt. eigenvalues -- 0.75757 0.76274 0.81201 0.85291 0.85995 Alpha virt. eigenvalues -- 0.86519 0.88630 0.89943 0.92768 0.93391 Alpha virt. eigenvalues -- 0.93612 0.98123 0.99900 1.06069 1.06221 Alpha virt. eigenvalues -- 1.13041 1.13297 1.20926 1.21503 1.32875 Alpha virt. eigenvalues -- 1.37395 1.48258 1.51213 1.62117 1.66246 Alpha virt. eigenvalues -- 1.70495 1.78479 1.80223 1.87326 1.89596 Alpha virt. eigenvalues -- 1.90546 1.96900 1.98591 2.00384 2.05568 Alpha virt. eigenvalues -- 2.12594 2.12832 2.16911 2.24662 2.29343 Alpha virt. eigenvalues -- 2.33870 2.36587 2.45836 2.47867 2.49961 Alpha virt. eigenvalues -- 2.50937 2.57312 2.75058 2.86332 2.87801 Alpha virt. eigenvalues -- 2.97837 4.10204 4.11627 4.21115 4.24155 Alpha virt. eigenvalues -- 4.37429 4.57274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007427 0.368307 0.364775 0.693154 -0.048487 -0.044276 2 H 0.368307 0.573154 -0.044559 -0.034259 0.006102 -0.014847 3 H 0.364775 -0.044559 0.571077 -0.023727 -0.008923 0.005575 4 C 0.693154 -0.034259 -0.023727 4.780277 0.365814 0.385390 5 H -0.048487 0.006102 -0.008923 0.365814 0.612052 -0.051579 6 C -0.044276 -0.014847 0.005575 0.385390 -0.051579 5.019994 7 H 0.000507 0.000168 -0.000144 -0.035101 -0.001177 0.365203 8 H 0.000504 0.000169 -0.000144 -0.035099 -0.001175 0.365201 9 C -0.008665 0.006204 -0.000033 -0.037374 0.004041 0.382379 10 H 0.002168 0.001661 -0.000029 -0.002341 0.000001 -0.036689 11 H 0.002168 0.001656 -0.000029 -0.002337 0.000001 -0.036680 12 C 0.000517 -0.000045 -0.000005 0.003387 -0.000120 -0.037374 13 H 0.000001 0.000014 0.000000 -0.000120 0.000002 0.004041 14 C -0.000017 0.000003 0.000000 0.000517 0.000001 -0.008665 15 H 0.000003 0.000000 0.000000 -0.000045 0.000014 0.006204 16 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.000033 7 8 9 10 11 12 1 C 0.000507 0.000504 -0.008665 0.002168 0.002168 0.000517 2 H 0.000168 0.000169 0.006204 0.001661 0.001656 -0.000045 3 H -0.000144 -0.000144 -0.000033 -0.000029 -0.000029 -0.000005 4 C -0.035101 -0.035099 -0.037374 -0.002341 -0.002337 0.003387 5 H -0.001177 -0.001175 0.004041 0.000001 0.000001 -0.000120 6 C 0.365203 0.365201 0.382379 -0.036689 -0.036680 -0.037374 7 H 0.598477 -0.043992 -0.036680 0.006165 -0.006980 -0.002338 8 H -0.043992 0.598476 -0.036689 -0.006975 0.006165 -0.002341 9 C -0.036680 -0.036689 5.019994 0.365201 0.365203 0.385390 10 H 0.006165 -0.006975 0.365201 0.598476 -0.043992 -0.035099 11 H -0.006980 0.006165 0.365203 -0.043992 0.598477 -0.035101 12 C -0.002338 -0.002341 0.385390 -0.035099 -0.035101 4.780276 13 H 0.000001 0.000001 -0.051579 -0.001175 -0.001177 0.365814 14 C 0.002168 0.002168 -0.044276 0.000504 0.000507 0.693155 15 H 0.001656 0.001662 -0.014847 0.000169 0.000168 -0.034259 16 H -0.000029 -0.000029 0.005575 -0.000144 -0.000144 -0.023727 13 14 15 16 1 C 0.000001 -0.000017 0.000003 0.000000 2 H 0.000014 0.000003 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000120 0.000517 -0.000045 -0.000005 5 H 0.000002 0.000001 0.000014 0.000000 6 C 0.004041 -0.008665 0.006204 -0.000033 7 H 0.000001 0.002168 0.001656 -0.000029 8 H 0.000001 0.002168 0.001662 -0.000029 9 C -0.051579 -0.044276 -0.014847 0.005575 10 H -0.001175 0.000504 0.000169 -0.000144 11 H -0.001177 0.000507 0.000168 -0.000144 12 C 0.365814 0.693155 -0.034259 -0.023727 13 H 0.612052 -0.048487 0.006102 -0.008923 14 C -0.048487 5.007427 0.368307 0.364775 15 H 0.006102 0.368307 0.573154 -0.044559 16 H -0.008923 0.364775 -0.044559 0.571077 Mulliken atomic charges: 1 1 C -0.338086 2 H 0.136272 3 H 0.136166 4 C -0.058131 5 H 0.123432 6 C -0.303845 7 H 0.152095 8 H 0.152096 9 C -0.303844 10 H 0.152096 11 H 0.152095 12 C -0.058130 13 H 0.123432 14 C -0.338086 15 H 0.136272 16 H 0.136166 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065648 4 C 0.065301 6 C 0.000347 9 C 0.000347 12 C 0.065301 14 C -0.065648 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 823.1441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0225 YY= -35.5354 ZZ= -40.7359 XY= -0.4715 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0754 YY= 2.5625 ZZ= -2.6380 XY= -0.4715 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0029 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0047 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0006 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.3938 YYYY= -170.2578 ZZZZ= -55.6855 XXXY= -2.1634 XXXZ= -0.0001 YYYX= -3.2062 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -171.6990 XXZZ= -179.8945 YYZZ= -38.2601 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5972 N-N= 2.159444891640D+02 E-N=-9.738465478070D+02 KE= 2.322182574729D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\12-Dec-2011 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\1,5-hexadiene optimisation DFT/B3YLP 6-31G* anti3\\0,1\C,-8.1750541524,4.288743786,-0.0032447795 \H,-7.7728351908,5.2981537653,-0.0049477367\H,-9.2583694606,4.20429099 12,-0.0038690249\C,-7.397688423,3.2047837976,-0.0004762911\H,-7.876658 7286,2.2242539912,0.0011987038\C,-5.8903541813,3.1628653435,0.00075671 45\H,-5.5580954757,2.5783232531,-0.8706730968\H,-5.5594173252,2.582146 8131,0.8752404001\C,-5.1898576954,4.5222136736,-0.0016839216\H,-5.5223 87515,5.1068891196,0.8695525918\H,-5.5205184258,5.1027988621,-0.876360 5164\C,-3.6825251255,4.4802915674,0.0000281605\H,-3.2035501033,5.46081 88354,-0.0018669884\C,-2.9051676782,3.3963292985,0.0035936511\H,-3.307 3961236,2.3869236609,0.0057310211\H,-1.8218523356,3.4807740516,0.00456 56224\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.6096223\RMSD=4.092e- 09\RMSF=5.035e-06\Dipole=0.000001,0.0000009,-0.0000272\Quadrupole=0.04 93752,1.911861,-1.9612362,0.3323836,0.0010812,-0.0084749\PG=C01 [X(C6H 10)]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 6 minutes 7.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:15:12 2011.