Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003412/Gau-19312.inp" -scrdir="/home/scan-user-1/run/10003412/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19313. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Oct-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.618609.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.05432 6.57643 0.44183 H -3.92746 6.27564 0.98226 H -2.80091 7.61344 0.36917 C -2.26941 5.64396 -0.15061 H -1.39628 5.94474 -0.69104 C -2.63413 4.15143 -0.04603 H -2.28885 3.63788 -0.91892 H -3.69633 4.04842 0.03161 C -1.96704 3.54629 1.20313 H -0.90484 3.64929 1.12549 H -2.31233 4.05984 2.07602 C -2.33176 2.05376 1.30771 H -1.64934 1.3669 1.76315 C -3.51703 1.61027 0.8229 H -3.77044 0.57326 0.89557 H -4.19944 2.29713 0.36746 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 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) -0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 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 -3.054322 6.576428 0.441828 2 1 0 -3.927459 6.275644 0.982255 3 1 0 -2.800911 7.613445 0.369165 4 6 0 -2.269413 5.643960 -0.150613 5 1 0 -1.396276 5.944744 -0.691040 6 6 0 -2.634134 4.151431 -0.046030 7 1 0 -2.288846 3.637880 -0.918922 8 1 0 -3.696330 4.048423 0.031608 9 6 0 -1.967042 3.546287 1.203125 10 1 0 -0.904845 3.649294 1.125487 11 1 0 -2.312329 4.059838 2.076018 12 6 0 -2.331762 2.053758 1.307708 13 1 0 -1.649345 1.366897 1.763151 14 6 0 -3.517027 1.610272 0.822904 15 1 0 -3.770436 0.573255 0.895568 16 1 0 -4.199444 2.297133 0.367460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210285 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367701 4.234690 2.514809 3.109057 10 H 3.695370 4.006797 4.458876 2.732978 2.968226 11 H 3.091012 2.952076 3.972427 2.732978 3.471114 12 C 4.661157 4.525095 5.657833 3.875582 4.473243 13 H 5.555094 5.467668 6.502973 4.726546 5.200364 14 C 5.002202 4.686101 6.062737 4.333002 5.057396 15 H 6.062737 5.705208 7.126103 5.390696 6.083326 16 H 4.430485 4.034909 5.497187 3.898033 4.720512 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 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.483995 14 C 2.827019 2.941697 2.569607 2.509019 3.327561 15 H 3.870547 3.857383 3.581719 3.490808 4.210284 16 H 2.461623 2.665101 1.852819 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 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 2.601379 -0.368322 -0.522769 2 1 0 2.163221 -1.020500 -1.249116 3 1 0 3.641907 -0.125632 -0.580239 4 6 0 1.838451 0.150316 0.469967 5 1 0 2.276610 0.802495 1.196314 6 6 0 0.340868 -0.198972 0.552678 7 1 0 0.025356 -0.176685 1.574860 8 1 0 0.180177 -1.177637 0.151065 9 6 0 -0.471340 0.828209 -0.257765 10 1 0 -0.310649 1.806874 0.143848 11 1 0 -0.155828 0.805922 -1.279947 12 6 0 -1.968923 0.478920 -0.175054 13 1 0 -2.703247 1.255084 -0.231961 14 6 0 -2.356744 -0.811497 -0.030192 15 1 0 -3.397273 -1.054184 0.027277 16 1 0 -1.622420 -1.587660 0.026716 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7267206 1.6709308 1.5905376 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7906174311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611664134 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18645 -10.18620 -10.18139 -10.17980 -10.17260 Alpha occ. eigenvalues -- -10.17126 -0.80880 -0.76014 -0.70066 -0.63700 Alpha occ. eigenvalues -- -0.56080 -0.53864 -0.47548 -0.47101 -0.42085 Alpha occ. eigenvalues -- -0.41795 -0.39758 -0.36483 -0.35771 -0.34335 Alpha occ. eigenvalues -- -0.32492 -0.24934 -0.24489 Alpha virt. eigenvalues -- 0.01111 0.02609 0.11232 0.11900 0.12599 Alpha virt. eigenvalues -- 0.14864 0.16331 0.17515 0.19098 0.19768 Alpha virt. eigenvalues -- 0.20845 0.22508 0.25447 0.29260 0.30530 Alpha virt. eigenvalues -- 0.34820 0.37111 0.49773 0.50572 0.52519 Alpha virt. eigenvalues -- 0.54310 0.56063 0.57532 0.59412 0.61893 Alpha virt. eigenvalues -- 0.64541 0.66631 0.66940 0.68110 0.69226 Alpha virt. eigenvalues -- 0.71240 0.74392 0.81701 0.84264 0.85387 Alpha virt. eigenvalues -- 0.85500 0.88054 0.88927 0.89369 0.92583 Alpha virt. eigenvalues -- 0.93626 0.94279 0.98926 1.02949 1.10197 Alpha virt. eigenvalues -- 1.10970 1.16003 1.22265 1.24491 1.30732 Alpha virt. eigenvalues -- 1.37327 1.39740 1.41133 1.46564 1.48414 Alpha virt. eigenvalues -- 1.51975 1.62742 1.71658 1.73066 1.77018 Alpha virt. eigenvalues -- 1.82266 1.83920 1.89425 1.91135 1.92552 Alpha virt. eigenvalues -- 1.97890 2.00461 2.00809 2.02597 2.04566 Alpha virt. eigenvalues -- 2.09239 2.10864 2.16274 2.19274 2.24775 Alpha virt. eigenvalues -- 2.26698 2.28574 2.31505 2.33217 2.38254 Alpha virt. eigenvalues -- 2.41083 2.43545 2.48573 2.48889 2.53402 Alpha virt. eigenvalues -- 2.54538 2.56007 2.58306 2.65731 2.65934 Alpha virt. eigenvalues -- 2.67516 2.70834 2.71732 2.76126 2.82290 Alpha virt. eigenvalues -- 2.83731 2.88975 2.91260 2.93330 3.01851 Alpha virt. eigenvalues -- 3.04667 3.28016 3.31760 3.33556 3.41176 Alpha virt. eigenvalues -- 3.45254 3.48577 3.49675 3.56801 3.67374 Alpha virt. eigenvalues -- 3.69876 4.19010 4.22944 4.34989 4.47000 Alpha virt. eigenvalues -- 4.57520 4.70633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896285 0.385881 0.378135 0.663266 -0.045541 -0.040110 2 H 0.385881 0.605098 -0.043984 -0.038565 0.006215 -0.013151 3 H 0.378135 -0.043984 0.603250 -0.027847 -0.008339 0.004786 4 C 0.663266 -0.038565 -0.027847 4.817236 0.381437 0.368744 5 H -0.045541 0.006215 -0.008339 0.381437 0.623706 -0.046142 6 C -0.040110 -0.013151 0.004786 0.368744 -0.046142 4.922727 7 H 0.004126 0.000206 -0.000239 -0.029800 -0.004534 0.383759 8 H -0.008937 0.005543 0.000095 -0.034288 0.004534 0.389516 9 C -0.007083 0.000341 0.000005 -0.049170 0.000485 0.372211 10 H 0.000019 0.000071 0.000001 -0.001531 0.001880 -0.039477 11 H 0.004322 0.000866 -0.000158 -0.000845 -0.000090 -0.036896 12 C 0.000256 -0.000086 0.000003 0.005540 -0.000151 -0.041074 13 H -0.000002 0.000001 0.000000 -0.000135 0.000002 0.003493 14 C -0.000021 -0.000001 0.000000 0.000806 0.000002 -0.011684 15 H 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000175 16 H -0.000005 -0.000004 -0.000001 -0.000089 0.000000 0.001901 7 8 9 10 11 12 1 C 0.004126 -0.008937 -0.007083 0.000019 0.004322 0.000256 2 H 0.000206 0.005543 0.000341 0.000071 0.000866 -0.000086 3 H -0.000239 0.000095 0.000005 0.000001 -0.000158 0.000003 4 C -0.029800 -0.034288 -0.049170 -0.001531 -0.000845 0.005540 5 H -0.004534 0.004534 0.000485 0.001880 -0.000090 -0.000151 6 C 0.383759 0.389516 0.372211 -0.039477 -0.036896 -0.041074 7 H 0.617676 -0.040772 -0.041089 -0.006548 0.006347 -0.000215 8 H -0.040772 0.615525 -0.032998 0.006319 -0.006862 -0.009014 9 C -0.041089 -0.032998 4.937912 0.380585 0.380705 0.356702 10 H -0.006548 0.006319 0.380585 0.627962 -0.037058 -0.033831 11 H 0.006347 -0.006862 0.380705 -0.037058 0.599180 -0.029656 12 C -0.000215 -0.009014 0.356702 -0.033831 -0.029656 4.829692 13 H 0.000294 -0.000114 -0.044258 -0.004806 0.002407 0.378063 14 C 0.000931 -0.001669 -0.047751 0.004327 -0.005212 0.669547 15 H -0.000091 0.000122 0.005521 -0.000168 -0.000169 -0.029264 16 H 0.001060 0.002076 -0.016753 0.000202 0.000993 -0.039437 13 14 15 16 1 C -0.000002 -0.000021 0.000000 -0.000005 2 H 0.000001 -0.000001 0.000000 -0.000004 3 H 0.000000 0.000000 0.000000 -0.000001 4 C -0.000135 0.000806 -0.000012 -0.000089 5 H 0.000002 0.000002 0.000000 0.000000 6 C 0.003493 -0.011684 0.000175 0.001901 7 H 0.000294 0.000931 -0.000091 0.001060 8 H -0.000114 -0.001669 0.000122 0.002076 9 C -0.044258 -0.047751 0.005521 -0.016753 10 H -0.004806 0.004327 -0.000168 0.000202 11 H 0.002407 -0.005212 -0.000169 0.000993 12 C 0.378063 0.669547 -0.029264 -0.039437 13 H 0.628173 -0.045847 -0.008047 0.006250 14 C -0.045847 4.900091 0.378101 0.386566 15 H -0.008047 0.378101 0.604450 -0.042412 16 H 0.006250 0.386566 -0.042412 0.607626 Mulliken charges: 1 1 C -0.230592 2 H 0.091570 3 H 0.094292 4 C -0.054746 5 H 0.086537 6 C -0.218778 7 H 0.108891 8 H 0.110924 9 C -0.195364 10 H 0.102053 11 H 0.122126 12 C -0.057073 13 H 0.084527 14 C -0.228188 15 H 0.091794 16 H 0.092026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044730 4 C 0.031792 6 C 0.001037 9 C 0.028815 12 C 0.027453 14 C -0.044368 Electronic spatial extent (au): = 799.1867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0452 Y= 0.3237 Z= 0.1040 Tot= 0.3430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9246 YY= -37.2860 ZZ= -38.7898 XY= 0.1272 XZ= -0.0160 YZ= 1.0991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0756 YY= 0.7141 ZZ= -0.7897 XY= 0.1272 XZ= -0.0160 YZ= 1.0991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3960 YYY= 0.7854 ZZZ= 1.0008 XYY= -3.6307 XXY= 3.7922 XXZ= -0.2183 XZZ= 3.7164 YZZ= 0.8025 YYZ= 0.0477 XYZ= 3.3116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -801.0057 YYYY= -145.6828 ZZZZ= -99.0791 XXXY= 8.4454 XXXZ= -3.9581 YYYX= -0.4477 YYYZ= 2.0793 ZZZX= 0.4051 ZZZY= 1.6717 XXYY= -166.7730 XXZZ= -167.6395 YYZZ= -41.8570 XXYZ= 4.5865 YYXZ= 0.0610 ZZXY= -1.1316 N-N= 2.167906174311D+02 E-N=-9.757712450086D+02 KE= 2.323895957544D+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 0.027686528 -0.021035327 -0.020222112 2 1 -0.010762079 0.000513545 0.005876971 3 1 -0.000579237 0.011973808 0.002741073 4 6 -0.040644902 -0.000574919 0.018689169 5 1 0.011407906 0.000961930 -0.005970582 6 6 0.027044391 0.036253808 0.012871648 7 1 0.002654157 -0.010567559 -0.013279368 8 1 -0.013793015 0.002408240 -0.001595098 9 6 -0.014432299 -0.034674529 -0.018565618 10 1 0.017460110 0.003904495 0.002052580 11 1 -0.001875346 0.010163596 0.014900276 12 6 -0.032083089 0.015343585 -0.015607470 13 1 0.008995727 -0.006566911 0.006399822 14 6 0.034955547 0.002902315 0.016683357 15 1 -0.006390740 -0.009897940 -0.000494238 16 1 -0.009643659 -0.001108137 -0.004480410 ------------------------------------------------------------------- Cartesian Forces: Max 0.040644902 RMS 0.016225630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032413981 RMS 0.009653000 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.33257430D-02 EMin= 2.36824147D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18315191 RMS(Int)= 0.00911248 Iteration 2 RMS(Cart)= 0.01524558 RMS(Int)= 0.00052954 Iteration 3 RMS(Cart)= 0.00018017 RMS(Int)= 0.00052495 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00052495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01161 0.00000 0.02934 0.02934 2.05134 R2 2.02201 0.01128 0.00000 0.02852 0.02852 2.05052 R3 2.56096 -0.02042 0.00000 -0.03630 -0.03630 2.52466 R4 2.02201 0.01259 0.00000 0.03184 0.03184 2.05384 R5 2.91018 -0.01104 0.00000 -0.03578 -0.03578 2.87440 R6 2.02201 0.01676 0.00000 0.04237 0.04237 2.06437 R7 2.02201 0.01334 0.00000 0.03373 0.03373 2.05574 R8 2.91018 0.00725 0.00000 0.02349 0.02349 2.93367 R9 2.02201 0.01756 0.00000 0.04438 0.04438 2.06639 R10 2.02201 0.01764 0.00000 0.04458 0.04458 2.06659 R11 2.91018 0.00050 0.00000 0.00164 0.00164 2.91181 R12 2.02201 0.01268 0.00000 0.03204 0.03204 2.05405 R13 2.56096 -0.01809 0.00000 -0.03214 -0.03214 2.52881 R14 2.02201 0.01107 0.00000 0.02799 0.02799 2.04999 R15 2.02201 0.00735 0.00000 0.01857 0.01857 2.04058 A1 2.09440 -0.00583 0.00000 -0.03178 -0.03178 2.06262 A2 2.09440 0.00200 0.00000 0.01093 0.01092 2.10532 A3 2.09440 0.00382 0.00000 0.02085 0.02085 2.11524 A4 2.09440 -0.00413 0.00000 -0.01342 -0.01347 2.08092 A5 2.09440 0.01353 0.00000 0.05559 0.05554 2.14993 A6 2.09440 -0.00940 0.00000 -0.04217 -0.04222 2.05217 A7 1.91063 -0.00011 0.00000 0.00542 0.00541 1.91604 A8 1.91063 -0.00520 0.00000 -0.02948 -0.02995 1.88068 A9 1.91063 0.00702 0.00000 0.03324 0.03312 1.94375 A10 1.91063 -0.00022 0.00000 -0.01556 -0.01559 1.89505 A11 1.91063 -0.00367 0.00000 -0.01651 -0.01655 1.89408 A12 1.91063 0.00217 0.00000 0.02290 0.02310 1.93374 A13 1.91063 -0.00773 0.00000 -0.03001 -0.03015 1.88048 A14 1.91063 -0.00782 0.00000 -0.02090 -0.02346 1.88718 A15 1.91063 0.03107 0.00000 0.14292 0.14171 2.05235 A16 1.91063 0.00167 0.00000 -0.04305 -0.04482 1.86581 A17 1.91063 -0.00984 0.00000 -0.03858 -0.03881 1.87182 A18 1.91063 -0.00735 0.00000 -0.01037 -0.01252 1.89811 A19 2.09440 -0.01816 0.00000 -0.07724 -0.07733 2.01707 A20 2.09440 0.03241 0.00000 0.13321 0.13312 2.22752 A21 2.09440 -0.01426 0.00000 -0.05597 -0.05607 2.03833 A22 2.09440 0.00016 0.00000 0.00090 0.00088 2.09528 A23 2.09440 0.00777 0.00000 0.04239 0.04237 2.13677 A24 2.09440 -0.00793 0.00000 -0.04328 -0.04330 2.05110 D1 3.14159 -0.00050 0.00000 -0.00715 -0.00706 3.13453 D2 0.00000 -0.00119 0.00000 -0.02669 -0.02678 -0.02678 D3 0.00000 -0.00061 0.00000 -0.00927 -0.00918 -0.00918 D4 3.14159 -0.00130 0.00000 -0.02881 -0.02890 3.11269 D5 2.61799 -0.00142 0.00000 -0.02928 -0.02936 2.58863 D6 0.52360 0.00209 0.00000 0.00451 0.00419 0.52779 D7 -1.57080 -0.00168 0.00000 -0.02583 -0.02561 -1.59641 D8 -0.52360 -0.00212 0.00000 -0.04882 -0.04877 -0.57237 D9 -2.61799 0.00140 0.00000 -0.01502 -0.01522 -2.63322 D10 1.57080 -0.00237 0.00000 -0.04536 -0.04502 1.52577 D11 -1.04720 0.00308 0.00000 0.05747 0.05743 -0.98977 D12 1.04720 -0.00439 0.00000 -0.02644 -0.02613 1.02106 D13 3.14159 0.00084 0.00000 0.03558 0.03596 -3.10563 D14 1.04720 0.00501 0.00000 0.07435 0.07408 1.12128 D15 3.14159 -0.00247 0.00000 -0.00956 -0.00948 3.13211 D16 -1.04720 0.00276 0.00000 0.05246 0.05262 -0.99458 D17 3.14159 0.00382 0.00000 0.05920 0.05874 -3.08286 D18 -1.04720 -0.00366 0.00000 -0.02470 -0.02482 -1.07202 D19 1.04720 0.00158 0.00000 0.03731 0.03727 1.08447 D20 2.61799 -0.00013 0.00000 -0.00132 -0.00211 2.61589 D21 -0.52360 -0.00107 0.00000 -0.02769 -0.02837 -0.55197 D22 0.52360 -0.00367 0.00000 -0.02846 -0.02805 0.49555 D23 -2.61799 -0.00460 0.00000 -0.05483 -0.05431 -2.67231 D24 -1.57080 0.00481 0.00000 0.05425 0.05446 -1.51634 D25 1.57080 0.00388 0.00000 0.02787 0.02820 1.59900 D26 3.14159 0.00102 0.00000 0.02429 0.02437 -3.11723 D27 0.00000 0.00052 0.00000 0.01425 0.01433 0.01433 D28 0.00000 0.00009 0.00000 -0.00209 -0.00217 -0.00217 D29 -3.14159 -0.00041 0.00000 -0.01213 -0.01221 3.12939 Item Value Threshold Converged? Maximum Force 0.032414 0.000450 NO RMS Force 0.009653 0.000300 NO Maximum Displacement 0.818512 0.001800 NO RMS Displacement 0.191052 0.001200 NO Predicted change in Energy=-1.304341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960714 6.703858 0.443314 2 1 0 -3.903635 6.491580 0.937481 3 1 0 -2.611524 7.731067 0.425249 4 6 0 -2.253097 5.722385 -0.123137 5 1 0 -1.315257 5.961535 -0.617605 6 6 0 -2.681198 4.263118 -0.092923 7 1 0 -2.342465 3.759577 -1.001267 8 1 0 -3.768419 4.236823 -0.066962 9 6 0 -2.082548 3.523276 1.133574 10 1 0 -0.995321 3.631741 1.090142 11 1 0 -2.417569 4.038152 2.038344 12 6 0 -2.386256 2.019563 1.278055 13 1 0 -1.619124 1.431688 1.775434 14 6 0 -3.488337 1.367619 0.889291 15 1 0 -3.582902 0.302714 1.073274 16 1 0 -4.311554 1.863995 0.397407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085524 0.000000 3 H 1.085090 1.862327 0.000000 4 C 1.335993 2.107331 2.112818 0.000000 5 H 2.093829 3.065769 2.428805 1.086847 0.000000 6 C 2.514536 2.742651 3.507140 1.521067 2.241809 7 H 3.337340 3.695922 4.228484 2.152142 2.459873 8 H 2.645568 2.472068 3.713546 2.122794 3.048909 9 C 3.371014 3.487928 4.299657 2.538600 3.098463 10 H 3.703925 4.081700 4.456307 2.724856 2.906322 11 H 3.153587 3.072393 4.034515 2.745121 3.459560 12 C 4.792642 4.734699 5.779213 3.961308 4.503300 13 H 5.600909 5.614594 6.518438 4.734615 5.132104 14 C 5.380774 5.140990 6.440312 4.638407 5.300668 15 H 6.462090 6.198659 7.519571 5.707242 6.326416 16 H 5.025052 4.676817 6.108470 4.404019 5.176667 6 7 8 9 10 6 C 0.000000 7 H 1.092420 0.000000 8 H 1.087850 1.770321 0.000000 9 C 1.552431 2.163548 2.189200 0.000000 10 H 2.154173 2.491010 3.065141 1.093487 0.000000 11 H 2.159261 3.053273 2.509298 1.093593 1.756999 12 C 2.645772 2.867904 2.938654 1.540865 2.137552 13 H 3.554681 3.694910 3.985307 2.236400 2.387255 14 C 3.162299 3.257099 3.037301 2.585106 3.373680 15 H 4.225859 4.218092 4.100215 3.553409 4.216430 16 H 2.941815 3.070314 2.478093 2.874651 3.821283 11 12 13 14 15 11 H 0.000000 12 C 2.157249 0.000000 13 H 2.738666 1.086956 0.000000 14 C 3.098163 1.338190 2.069617 0.000000 15 H 4.030243 2.102729 2.371505 1.084811 0.000000 16 H 3.317651 2.122855 3.055327 1.079826 1.850764 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 2.721542 -0.319937 -0.519968 2 1 0 2.361427 -1.032249 -1.255692 3 1 0 3.753426 0.008844 -0.587320 4 6 0 1.910712 0.137423 0.438288 5 1 0 2.296903 0.845077 1.167203 6 6 0 0.448181 -0.264384 0.553176 7 1 0 0.147288 -0.268439 1.603332 8 1 0 0.349728 -1.274114 0.160532 9 6 0 -0.471110 0.719485 -0.219449 10 1 0 -0.288830 1.723749 0.172905 11 1 0 -0.158202 0.725856 -1.267300 12 6 0 -1.991016 0.473819 -0.157800 13 1 0 -2.613226 1.361846 -0.233538 14 6 0 -2.625262 -0.699641 -0.050671 15 1 0 -3.709538 -0.732162 -0.040493 16 1 0 -2.097258 -1.638999 0.018906 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7599528 1.5026066 1.4527516 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8706830782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.38D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.011177 -0.000926 0.008151 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.621256510 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0104 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 0.005168666 -0.003139331 -0.003984918 2 1 -0.001565499 0.002062524 0.000914528 3 1 -0.001678140 0.000983262 0.001035617 4 6 -0.006707964 -0.003579514 0.003010754 5 1 0.002460107 -0.000797159 0.000119099 6 6 0.007692705 0.004329102 0.004868328 7 1 -0.002014594 -0.001687544 -0.002400428 8 1 -0.004760847 -0.003557845 0.000030676 9 6 -0.002942236 -0.013751625 -0.004891531 10 1 0.002187739 0.001737578 0.002253339 11 1 0.001311554 0.001275431 0.003042195 12 6 -0.005658411 0.009629983 -0.005027243 13 1 0.002992170 0.001402109 0.001608077 14 6 0.009103281 0.004486035 0.003061514 15 1 -0.001812061 -0.000568383 -0.000741918 16 1 -0.003776470 0.001175377 -0.002898089 ------------------------------------------------------------------- Cartesian Forces: Max 0.013751625 RMS 0.004181581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016278475 RMS 0.003218497 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= -9.59D-03 DEPred=-1.30D-02 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0285D+00 Trust test= 7.35D-01 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00241 0.01231 0.01237 Eigenvalues --- 0.02679 0.02681 0.02682 0.02688 0.03485 Eigenvalues --- 0.04118 0.05242 0.05360 0.09052 0.09978 Eigenvalues --- 0.12682 0.13273 0.15243 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16071 0.20809 0.21984 Eigenvalues --- 0.22017 0.24732 0.28183 0.28519 0.32656 Eigenvalues --- 0.35878 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38479 Eigenvalues --- 0.52936 0.54044 RFO step: Lambda=-3.49238294D-03 EMin= 2.35289874D-03 Quartic linear search produced a step of -0.05973. Iteration 1 RMS(Cart)= 0.08353188 RMS(Int)= 0.00207217 Iteration 2 RMS(Cart)= 0.00295980 RMS(Int)= 0.00006585 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00006581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05134 0.00137 -0.00175 0.00913 0.00738 2.05872 R2 2.05052 0.00037 -0.00170 0.00648 0.00478 2.05530 R3 2.52466 -0.00195 0.00217 -0.01053 -0.00836 2.51630 R4 2.05384 0.00189 -0.00190 0.01091 0.00901 2.06285 R5 2.87440 -0.00496 0.00214 -0.02296 -0.02082 2.85358 R6 2.06437 0.00215 -0.00253 0.01360 0.01107 2.07544 R7 2.05574 0.00484 -0.00201 0.01863 0.01662 2.07235 R8 2.93367 -0.00486 -0.00140 -0.01127 -0.01267 2.92100 R9 2.06639 0.00226 -0.00265 0.01426 0.01161 2.07800 R10 2.06659 0.00272 -0.00266 0.01544 0.01278 2.07937 R11 2.91181 -0.01628 -0.00010 -0.05247 -0.05256 2.85925 R12 2.05405 0.00209 -0.00191 0.01144 0.00952 2.06357 R13 2.52881 -0.00521 0.00192 -0.01533 -0.01341 2.51540 R14 2.04999 0.00059 -0.00167 0.00692 0.00524 2.05524 R15 2.04058 0.00474 -0.00111 0.01542 0.01431 2.05488 A1 2.06262 -0.00310 0.00190 -0.02353 -0.02165 2.04097 A2 2.10532 0.00175 -0.00065 0.01200 0.01134 2.11665 A3 2.11524 0.00135 -0.00125 0.01155 0.01029 2.12553 A4 2.08092 -0.00097 0.00080 -0.00503 -0.00423 2.07669 A5 2.14993 0.00414 -0.00332 0.02777 0.02445 2.17438 A6 2.05217 -0.00317 0.00252 -0.02289 -0.02037 2.03180 A7 1.91604 0.00024 -0.00032 0.00523 0.00493 1.92097 A8 1.88068 0.00233 0.00179 0.01880 0.02062 1.90130 A9 1.94375 -0.00030 -0.00198 0.00963 0.00762 1.95137 A10 1.89505 -0.00129 0.00093 -0.02318 -0.02237 1.87268 A11 1.89408 0.00036 0.00099 -0.00502 -0.00411 1.88997 A12 1.93374 -0.00137 -0.00138 -0.00620 -0.00778 1.92595 A13 1.88048 0.00394 0.00180 0.02112 0.02304 1.90353 A14 1.88718 0.00309 0.00140 0.00098 0.00239 1.88957 A15 2.05235 -0.01016 -0.00846 -0.01572 -0.02412 2.02823 A16 1.86581 -0.00276 0.00268 -0.02158 -0.01879 1.84702 A17 1.87182 0.00342 0.00232 0.01504 0.01752 1.88934 A18 1.89811 0.00286 0.00075 -0.00101 -0.00025 1.89786 A19 2.01707 -0.00077 0.00462 -0.02234 -0.01777 1.99930 A20 2.22752 -0.00465 -0.00795 0.00567 -0.00233 2.22518 A21 2.03833 0.00543 0.00335 0.01706 0.02036 2.05869 A22 2.09528 0.00199 -0.00005 0.01162 0.01151 2.10679 A23 2.13677 0.00002 -0.00253 0.00788 0.00530 2.14206 A24 2.05110 -0.00201 0.00259 -0.01934 -0.01681 2.03429 D1 3.13453 -0.00016 0.00042 -0.00440 -0.00397 3.13056 D2 -0.02678 -0.00033 0.00160 -0.01376 -0.01218 -0.03895 D3 -0.00918 0.00015 0.00055 0.00486 0.00542 -0.00377 D4 3.11269 -0.00003 0.00173 -0.00450 -0.00279 3.10990 D5 2.58863 -0.00086 0.00175 -0.11453 -0.11280 2.47583 D6 0.52779 -0.00080 -0.00025 -0.10052 -0.10069 0.42710 D7 -1.59641 -0.00044 0.00153 -0.11115 -0.10970 -1.70611 D8 -0.57237 -0.00101 0.00291 -0.12357 -0.12067 -0.69304 D9 -2.63322 -0.00094 0.00091 -0.10956 -0.10855 -2.74177 D10 1.52577 -0.00059 0.00269 -0.12019 -0.11756 1.40821 D11 -0.98977 0.00067 -0.00343 0.02004 0.01657 -0.97320 D12 1.02106 0.00104 0.00156 0.00616 0.00767 1.02874 D13 -3.10563 0.00000 -0.00215 -0.00600 -0.00815 -3.11377 D14 1.12128 0.00102 -0.00442 0.02926 0.02478 1.14605 D15 3.13211 0.00139 0.00057 0.01538 0.01588 -3.13519 D16 -0.99458 0.00034 -0.00314 0.00322 0.00006 -0.99452 D17 -3.08286 -0.00115 -0.00351 -0.00592 -0.00937 -3.09223 D18 -1.07202 -0.00078 0.00148 -0.01981 -0.01827 -1.09029 D19 1.08447 -0.00182 -0.00223 -0.03197 -0.03409 1.05038 D20 2.61589 0.00123 0.00013 0.12315 0.12334 2.73923 D21 -0.55197 0.00157 0.00169 0.14239 0.14399 -0.40797 D22 0.49555 0.00023 0.00168 0.09395 0.09569 0.59124 D23 -2.67231 0.00057 0.00324 0.11320 0.11634 -2.55596 D24 -1.51634 0.00023 -0.00325 0.11185 0.10870 -1.40763 D25 1.59900 0.00057 -0.00168 0.13110 0.12935 1.72835 D26 -3.11723 -0.00013 -0.00146 -0.00860 -0.01018 -3.12741 D27 0.01433 0.00054 -0.00086 0.01137 0.01040 0.02473 D28 -0.00217 0.00013 0.00013 0.01033 0.01058 0.00841 D29 3.12939 0.00080 0.00073 0.03031 0.03115 -3.12264 Item Value Threshold Converged? Maximum Force 0.016278 0.000450 NO RMS Force 0.003218 0.000300 NO Maximum Displacement 0.262209 0.001800 NO RMS Displacement 0.082964 0.001200 NO Predicted change in Energy=-2.188987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976601 6.716088 0.403626 2 1 0 -3.948190 6.564381 0.872508 3 1 0 -2.607078 7.737854 0.355062 4 6 0 -2.281541 5.694558 -0.092800 5 1 0 -1.316539 5.890578 -0.563934 6 6 0 -2.714906 4.249609 -0.025206 7 1 0 -2.450805 3.733022 -0.957728 8 1 0 -3.806518 4.209620 0.071794 9 6 0 -2.043158 3.503077 1.149833 10 1 0 -0.951492 3.599416 1.059430 11 1 0 -2.313397 4.017039 2.084495 12 6 0 -2.379423 2.034350 1.287991 13 1 0 -1.636788 1.448193 1.833306 14 6 0 -3.459157 1.403942 0.831291 15 1 0 -3.596062 0.339218 1.005823 16 1 0 -4.238263 1.907745 0.264183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089427 0.000000 3 H 1.087617 1.855631 0.000000 4 C 1.331567 2.113322 2.116982 0.000000 5 H 2.091278 3.072941 2.433613 1.091614 0.000000 6 C 2.517121 2.772192 3.510567 1.510050 2.222259 7 H 3.320908 3.688973 4.217407 2.150436 2.469146 8 H 2.661063 2.491208 3.737289 2.134874 3.070793 9 C 3.428058 3.616302 4.345457 2.530524 3.027398 10 H 3.774227 4.219734 4.512623 2.736107 2.831606 11 H 3.248080 3.260432 4.113593 2.748763 3.393826 12 C 4.801811 4.811948 5.783782 3.913220 4.407930 13 H 5.620481 5.695709 6.533491 4.707145 5.058074 14 C 5.351135 5.183723 6.408686 4.544239 5.164045 15 H 6.435126 6.236540 7.492756 5.622687 6.203061 16 H 4.973068 4.705153 6.054684 4.277400 5.008514 6 7 8 9 10 6 C 0.000000 7 H 1.098276 0.000000 8 H 1.096642 1.767772 0.000000 9 C 1.545727 2.158904 2.184218 0.000000 10 H 2.169980 2.516886 3.082036 1.099631 0.000000 11 H 2.160124 3.058540 2.513457 1.100354 1.754979 12 C 2.597000 2.816707 2.871852 1.513050 2.130882 13 H 3.530487 3.697694 3.928884 2.203366 2.386687 14 C 3.063546 3.105153 2.927340 2.552036 3.340738 15 H 4.138915 4.084734 3.987068 3.527358 4.198275 16 H 2.808682 2.831909 2.349903 2.854461 3.781141 11 12 13 14 15 11 H 0.000000 12 C 2.137717 0.000000 13 H 2.668308 1.091996 0.000000 14 C 3.116337 1.331095 2.080149 0.000000 15 H 4.041674 2.105541 2.398606 1.087586 0.000000 16 H 3.386409 2.125911 3.072622 1.087398 1.850061 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 2.748080 -0.292886 -0.482589 2 1 0 2.464676 -1.000708 -1.260741 3 1 0 3.778182 0.056102 -0.485355 4 6 0 1.871346 0.116413 0.432224 5 1 0 2.198337 0.818587 1.201412 6 6 0 0.419204 -0.295792 0.472518 7 1 0 0.097413 -0.440780 1.512537 8 1 0 0.308234 -1.258731 -0.040373 9 6 0 -0.497500 0.766963 -0.175155 10 1 0 -0.332435 1.734221 0.321185 11 1 0 -0.178984 0.907103 -1.219035 12 6 0 -1.981230 0.471212 -0.155201 13 1 0 -2.620703 1.352367 -0.239436 14 6 0 -2.568865 -0.718896 -0.054494 15 1 0 -3.652937 -0.805680 -0.064413 16 1 0 -2.008000 -1.644564 0.050399 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8927812 1.5327183 1.4655209 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9680535662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 3.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.026093 0.003031 -0.003766 Ang= -3.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.623806441 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -0.001346321 0.002032789 -0.000166171 2 1 0.000887485 0.000826672 -0.000255759 3 1 -0.000849632 -0.000969238 0.000260717 4 6 0.000912067 -0.002623335 -0.001263587 5 1 0.000013820 -0.000523000 0.001362178 6 6 0.001112576 0.000544773 0.000655631 7 1 -0.001521218 0.000486205 0.000247516 8 1 0.000678975 -0.001121697 0.000837334 9 6 -0.001138042 -0.001268933 -0.001317246 10 1 -0.001127163 0.000949831 0.000427806 11 1 0.001883265 -0.000105807 -0.000094796 12 6 0.003683145 0.001705019 0.000560813 13 1 -0.001313186 0.000795056 0.000897928 14 6 -0.001683720 -0.001583372 -0.002153770 15 1 -0.000593150 0.001228045 -0.000468329 16 1 0.000401100 -0.000373006 0.000469735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003683145 RMS 0.001214221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003039296 RMS 0.000991006 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= -2.55D-03 DEPred=-2.19D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 8.4853D-01 1.2627D+00 Trust test= 1.16D+00 RLast= 4.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00239 0.00241 0.01246 0.01265 Eigenvalues --- 0.02680 0.02682 0.02688 0.02711 0.03575 Eigenvalues --- 0.04021 0.05168 0.05353 0.09070 0.09840 Eigenvalues --- 0.12641 0.13172 0.15363 0.15997 0.16000 Eigenvalues --- 0.16000 0.16054 0.16193 0.21023 0.21979 Eigenvalues --- 0.22088 0.25073 0.27916 0.28649 0.30620 Eigenvalues --- 0.37080 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37505 0.38842 Eigenvalues --- 0.53969 0.56297 RFO step: Lambda=-1.73137350D-03 EMin= 1.75794909D-03 Quartic linear search produced a step of 0.54207. Iteration 1 RMS(Cart)= 0.12997601 RMS(Int)= 0.01497207 Iteration 2 RMS(Cart)= 0.02113994 RMS(Int)= 0.00026421 Iteration 3 RMS(Cart)= 0.00033938 RMS(Int)= 0.00005181 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05872 -0.00102 0.00400 -0.00334 0.00065 2.05937 R2 2.05530 -0.00121 0.00259 -0.00330 -0.00071 2.05459 R3 2.51630 0.00207 -0.00453 0.00451 -0.00003 2.51627 R4 2.06285 -0.00067 0.00488 -0.00241 0.00248 2.06533 R5 2.85358 -0.00131 -0.01129 -0.00265 -0.01394 2.83965 R6 2.07544 -0.00080 0.00600 -0.00261 0.00339 2.07883 R7 2.07235 -0.00056 0.00901 -0.00421 0.00479 2.07715 R8 2.92100 -0.00188 -0.00687 -0.00269 -0.00956 2.91145 R9 2.07800 -0.00107 0.00629 -0.00355 0.00275 2.08075 R10 2.07937 -0.00059 0.00693 -0.00220 0.00473 2.08409 R11 2.85925 -0.00189 -0.02849 0.00774 -0.02075 2.83850 R12 2.06357 -0.00087 0.00516 -0.00326 0.00190 2.06548 R13 2.51540 0.00260 -0.00727 0.00772 0.00045 2.51585 R14 2.05524 -0.00120 0.00284 -0.00346 -0.00062 2.05462 R15 2.05488 -0.00071 0.00776 -0.00532 0.00244 2.05732 A1 2.04097 -0.00083 -0.01173 -0.00273 -0.01446 2.02651 A2 2.11665 0.00062 0.00614 0.00243 0.00857 2.12522 A3 2.12553 0.00022 0.00558 0.00032 0.00590 2.13143 A4 2.07669 -0.00021 -0.00230 -0.00048 -0.00279 2.07390 A5 2.17438 0.00100 0.01325 0.00310 0.01634 2.19072 A6 2.03180 -0.00080 -0.01104 -0.00270 -0.01376 2.01804 A7 1.92097 -0.00041 0.00267 -0.00281 -0.00012 1.92086 A8 1.90130 0.00083 0.01118 0.00327 0.01448 1.91578 A9 1.95137 0.00054 0.00413 0.00568 0.00976 1.96113 A10 1.87268 -0.00023 -0.01213 -0.00219 -0.01444 1.85824 A11 1.88997 0.00026 -0.00223 0.00172 -0.00060 1.88937 A12 1.92595 -0.00104 -0.00422 -0.00605 -0.01048 1.91548 A13 1.90353 0.00094 0.01249 -0.00380 0.00877 1.91229 A14 1.88957 0.00093 0.00130 0.00192 0.00316 1.89273 A15 2.02823 -0.00304 -0.01307 0.00351 -0.00955 2.01868 A16 1.84702 -0.00114 -0.01019 -0.01253 -0.02271 1.82431 A17 1.88934 0.00129 0.00950 0.00206 0.01164 1.90098 A18 1.89786 0.00114 -0.00014 0.00720 0.00700 1.90486 A19 1.99930 0.00112 -0.00963 0.00555 -0.00415 1.99515 A20 2.22518 -0.00233 -0.00126 -0.00170 -0.00303 2.22216 A21 2.05869 0.00120 0.01104 -0.00397 0.00700 2.06569 A22 2.10679 0.00102 0.00624 0.00482 0.01102 2.11781 A23 2.14206 -0.00042 0.00287 -0.00142 0.00141 2.14347 A24 2.03429 -0.00059 -0.00911 -0.00323 -0.01238 2.02190 D1 3.13056 0.00009 -0.00215 0.00633 0.00420 3.13477 D2 -0.03895 0.00003 -0.00660 0.00235 -0.00427 -0.04323 D3 -0.00377 0.00006 0.00294 0.00134 0.00430 0.00053 D4 3.10990 0.00000 -0.00151 -0.00265 -0.00418 3.10572 D5 2.47583 -0.00081 -0.06115 -0.14747 -0.20865 2.26718 D6 0.42710 -0.00078 -0.05458 -0.14512 -0.19961 0.22749 D7 -1.70611 -0.00040 -0.05947 -0.14347 -0.20302 -1.90913 D8 -0.69304 -0.00087 -0.06541 -0.15133 -0.21675 -0.90979 D9 -2.74177 -0.00084 -0.05884 -0.14898 -0.20771 -2.94948 D10 1.40821 -0.00046 -0.06373 -0.14733 -0.21112 1.19709 D11 -0.97320 0.00058 0.00898 0.05334 0.06228 -0.91092 D12 1.02874 0.00022 0.00416 0.03760 0.04171 1.07045 D13 -3.11377 0.00031 -0.00442 0.05111 0.04669 -3.06708 D14 1.14605 0.00059 0.01343 0.05457 0.06794 1.21399 D15 -3.13519 0.00022 0.00861 0.03882 0.04737 -3.08782 D16 -0.99452 0.00032 0.00003 0.05234 0.05235 -0.94217 D17 -3.09223 -0.00012 -0.00508 0.04954 0.04452 -3.04771 D18 -1.09029 -0.00049 -0.00990 0.03379 0.02395 -1.06634 D19 1.05038 -0.00039 -0.01848 0.04731 0.02893 1.07931 D20 2.73923 0.00096 0.06686 0.18954 0.25640 2.99563 D21 -0.40797 0.00077 0.07805 0.16225 0.24025 -0.16772 D22 0.59124 0.00085 0.05187 0.19040 0.24231 0.83355 D23 -2.55596 0.00066 0.06307 0.16311 0.22616 -2.32980 D24 -1.40763 0.00092 0.05893 0.20034 0.25931 -1.14832 D25 1.72835 0.00074 0.07012 0.17305 0.24316 1.97151 D26 -3.12741 0.00021 -0.00552 0.02039 0.01483 -3.11257 D27 0.02473 -0.00002 0.00564 0.00140 0.00700 0.03173 D28 0.00841 0.00002 0.00573 -0.00770 -0.00193 0.00648 D29 -3.12264 -0.00021 0.01689 -0.02668 -0.00976 -3.13240 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.492872 0.001800 NO RMS Displacement 0.144441 0.001200 NO Predicted change in Energy=-1.744257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979939 6.763268 0.328068 2 1 0 -3.983950 6.701611 0.747308 3 1 0 -2.562833 7.762530 0.230122 4 6 0 -2.309626 5.676185 -0.048709 5 1 0 -1.307802 5.794248 -0.469298 6 6 0 -2.792838 4.260256 0.091596 7 1 0 -2.685988 3.728565 -0.865502 8 1 0 -3.865258 4.255624 0.332610 9 6 0 -2.014156 3.478969 1.167194 10 1 0 -0.933258 3.566490 0.976444 11 1 0 -2.164885 3.978364 2.138881 12 6 0 -2.369099 2.025505 1.300144 13 1 0 -1.709620 1.460063 1.963483 14 6 0 -3.387348 1.387587 0.726841 15 1 0 -3.570022 0.332000 0.912583 16 1 0 -4.083298 1.877425 0.047905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089772 0.000000 3 H 1.087242 1.847324 0.000000 4 C 1.331552 2.118609 2.120070 0.000000 5 H 2.090653 3.076557 2.436888 1.092924 0.000000 6 C 2.521110 2.794444 3.512551 1.502676 2.207501 7 H 3.274208 3.622825 4.181917 2.145232 2.514640 8 H 2.659340 2.483729 3.742353 2.140885 3.090469 9 C 3.524698 3.800239 4.419055 2.528534 2.921911 10 H 3.850803 4.380434 4.562812 2.719584 2.682044 11 H 3.420387 3.558306 4.256951 2.772922 3.291599 12 C 4.874881 4.977885 5.839173 3.892353 4.296592 13 H 5.693178 5.841701 6.591934 4.710054 4.986485 14 C 5.405825 5.347448 6.447205 4.489436 5.017362 15 H 6.484679 6.385185 7.529472 5.574315 6.071522 16 H 5.016707 4.875633 6.081075 4.193545 4.828289 6 7 8 9 10 6 C 0.000000 7 H 1.100068 0.000000 8 H 1.099179 1.761801 0.000000 9 C 1.540671 2.155345 2.174007 0.000000 10 H 2.173086 2.547763 3.079944 1.101084 0.000000 11 H 2.159899 3.059455 2.496149 1.102855 1.742930 12 C 2.575705 2.773240 2.854479 1.502071 2.130975 13 H 3.538135 3.755337 3.888661 2.191528 2.452349 14 C 3.001534 2.916787 2.934187 2.540363 3.291273 15 H 4.087692 3.934432 3.977230 3.519794 4.173550 16 H 2.710181 2.492692 2.405084 2.845892 3.692950 11 12 13 14 15 11 H 0.000000 12 C 2.135145 0.000000 13 H 2.565125 1.093002 0.000000 14 C 3.193806 1.331333 2.085500 0.000000 15 H 4.095630 2.111960 2.416198 1.087259 0.000000 16 H 3.530783 2.128030 3.078632 1.088688 1.843762 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 2.819091 -0.256490 -0.407002 2 1 0 2.652219 -0.949859 -1.231015 3 1 0 3.832581 0.121608 -0.297576 4 6 0 1.837934 0.098086 0.420425 5 1 0 2.060457 0.792047 1.234910 6 6 0 0.404991 -0.341833 0.314686 7 1 0 0.055264 -0.724567 1.284920 8 1 0 0.323674 -1.175664 -0.396868 9 6 0 -0.529713 0.804202 -0.117285 10 1 0 -0.375517 1.673636 0.540509 11 1 0 -0.215732 1.153233 -1.115224 12 6 0 -1.994205 0.471921 -0.149985 13 1 0 -2.647210 1.332182 -0.317881 14 6 0 -2.552190 -0.730075 -0.022289 15 1 0 -3.629235 -0.863449 -0.088011 16 1 0 -1.971937 -1.634031 0.154946 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3833673 1.5303947 1.4444186 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2406429641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.88D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999373 -0.034950 0.003754 -0.004302 Ang= -4.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.625511737 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.002791310 0.002328461 0.000527368 2 1 0.001280041 -0.000540932 -0.000179924 3 1 0.000095162 -0.001022474 -0.000580334 4 6 0.003135347 -0.000547307 -0.000448760 5 1 -0.000735119 0.000005149 0.000892368 6 6 -0.002672076 -0.001768523 -0.000547877 7 1 0.000054980 0.001183054 0.000316117 8 1 0.001831584 0.000199406 0.000269217 9 6 0.000321079 0.004427063 -0.000345476 10 1 -0.000841075 -0.000359341 -0.000692743 11 1 0.000549211 -0.001490104 -0.001050500 12 6 0.002352510 -0.001848938 0.003944156 13 1 -0.001495157 0.000408469 -0.000369691 14 6 -0.003165761 -0.001640036 -0.002927451 15 1 0.000859216 0.000820950 -0.000228741 16 1 0.001221367 -0.000154897 0.001422270 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427063 RMS 0.001595227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002553177 RMS 0.000772773 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.71D-03 DEPred=-1.74D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 1.4270D+00 2.4068D+00 Trust test= 9.78D-01 RLast= 8.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00239 0.00261 0.01257 0.01312 Eigenvalues --- 0.02681 0.02682 0.02704 0.02736 0.03571 Eigenvalues --- 0.03933 0.05295 0.05338 0.09197 0.09840 Eigenvalues --- 0.12644 0.13172 0.15788 0.15998 0.16000 Eigenvalues --- 0.16010 0.16060 0.16194 0.21403 0.21982 Eigenvalues --- 0.22107 0.24743 0.27971 0.28569 0.31319 Eigenvalues --- 0.37100 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37421 0.38834 Eigenvalues --- 0.53946 0.55508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.08900066D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.45492 -0.45492 Iteration 1 RMS(Cart)= 0.10594295 RMS(Int)= 0.00601695 Iteration 2 RMS(Cart)= 0.00999991 RMS(Int)= 0.00005467 Iteration 3 RMS(Cart)= 0.00005608 RMS(Int)= 0.00003958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 -0.00122 0.00030 -0.00223 -0.00194 2.05743 R2 2.05459 -0.00085 -0.00032 -0.00087 -0.00119 2.05340 R3 2.51627 0.00127 -0.00001 0.00022 0.00021 2.51648 R4 2.06533 -0.00102 0.00113 -0.00167 -0.00054 2.06479 R5 2.83965 0.00051 -0.00634 0.00182 -0.00452 2.83513 R6 2.07883 -0.00084 0.00154 -0.00044 0.00111 2.07993 R7 2.07715 -0.00173 0.00218 -0.00367 -0.00149 2.07565 R8 2.91145 -0.00036 -0.00435 0.00013 -0.00421 2.90723 R9 2.08075 -0.00073 0.00125 0.00041 0.00166 2.08241 R10 2.08409 -0.00168 0.00215 -0.00374 -0.00159 2.08251 R11 2.83850 0.00255 -0.00944 0.01003 0.00059 2.83909 R12 2.06548 -0.00134 0.00086 -0.00260 -0.00174 2.06374 R13 2.51585 0.00204 0.00020 0.00130 0.00151 2.51736 R14 2.05462 -0.00098 -0.00028 -0.00134 -0.00162 2.05301 R15 2.05732 -0.00174 0.00111 -0.00399 -0.00288 2.05444 A1 2.02651 0.00088 -0.00658 0.00733 0.00075 2.02726 A2 2.12522 -0.00032 0.00390 -0.00320 0.00069 2.12592 A3 2.13143 -0.00056 0.00268 -0.00416 -0.00148 2.12995 A4 2.07390 0.00028 -0.00127 0.00143 0.00005 2.07395 A5 2.19072 -0.00086 0.00743 -0.00392 0.00342 2.19414 A6 2.01804 0.00059 -0.00626 0.00338 -0.00298 2.01506 A7 1.92086 -0.00051 -0.00005 -0.00675 -0.00680 1.91405 A8 1.91578 0.00006 0.00659 -0.00379 0.00281 1.91860 A9 1.96113 -0.00015 0.00444 -0.00304 0.00138 1.96251 A10 1.85824 0.00023 -0.00657 0.00689 0.00030 1.85854 A11 1.88937 0.00050 -0.00027 0.00459 0.00430 1.89367 A12 1.91548 -0.00011 -0.00477 0.00275 -0.00207 1.91341 A13 1.91229 -0.00049 0.00399 -0.00452 -0.00052 1.91177 A14 1.89273 0.00033 0.00144 0.00579 0.00724 1.89997 A15 2.01868 0.00098 -0.00434 0.01144 0.00710 2.02578 A16 1.82431 0.00029 -0.01033 0.00482 -0.00553 1.81878 A17 1.90098 -0.00030 0.00530 -0.00708 -0.00180 1.89919 A18 1.90486 -0.00088 0.00319 -0.01101 -0.00786 1.89700 A19 1.99515 0.00101 -0.00189 0.00249 0.00046 1.99561 A20 2.22216 -0.00092 -0.00138 0.00083 -0.00068 2.22147 A21 2.06569 -0.00008 0.00318 -0.00266 0.00039 2.06608 A22 2.11781 -0.00028 0.00501 -0.00414 0.00085 2.11866 A23 2.14347 -0.00051 0.00064 -0.00203 -0.00140 2.14207 A24 2.02190 0.00079 -0.00563 0.00614 0.00049 2.02239 D1 3.13477 0.00019 0.00191 -0.00120 0.00070 3.13547 D2 -0.04323 0.00047 -0.00194 0.02996 0.02802 -0.01520 D3 0.00053 0.00023 0.00196 0.00270 0.00465 0.00518 D4 3.10572 0.00051 -0.00190 0.03387 0.03197 3.13769 D5 2.26718 -0.00052 -0.09492 -0.10957 -0.20449 2.06268 D6 0.22749 -0.00053 -0.09081 -0.11175 -0.20252 0.02497 D7 -1.90913 -0.00034 -0.09236 -0.11047 -0.20284 -2.11197 D8 -0.90979 -0.00025 -0.09860 -0.07932 -0.17794 -1.08772 D9 -2.94948 -0.00026 -0.09449 -0.08150 -0.17596 -3.12544 D10 1.19709 -0.00007 -0.09604 -0.08022 -0.17628 1.02081 D11 -0.91092 -0.00007 0.02833 -0.05137 -0.02304 -0.93396 D12 1.07045 0.00020 0.01898 -0.04493 -0.02598 1.04447 D13 -3.06708 0.00000 0.02124 -0.04676 -0.02552 -3.09260 D14 1.21399 -0.00046 0.03091 -0.05866 -0.02775 1.18624 D15 -3.08782 -0.00019 0.02155 -0.05223 -0.03070 -3.11852 D16 -0.94217 -0.00039 0.02382 -0.05405 -0.03023 -0.97240 D17 -3.04771 0.00003 0.02025 -0.04639 -0.02611 -3.07383 D18 -1.06634 0.00030 0.01090 -0.03996 -0.02906 -1.09540 D19 1.07931 0.00010 0.01316 -0.04179 -0.02859 1.05072 D20 2.99563 0.00007 0.11664 0.07350 0.19015 -3.09741 D21 -0.16772 0.00032 0.10929 0.11088 0.22020 0.05247 D22 0.83355 0.00024 0.11023 0.07683 0.18706 1.02062 D23 -2.32980 0.00050 0.10288 0.11421 0.21711 -2.11269 D24 -1.14832 0.00052 0.11796 0.08066 0.19858 -0.94974 D25 1.97151 0.00077 0.11062 0.11803 0.22863 2.20014 D26 -3.11257 -0.00056 0.00675 -0.04395 -0.03719 3.13342 D27 0.03173 -0.00044 0.00318 -0.03064 -0.02745 0.00428 D28 0.00648 -0.00029 -0.00088 -0.00518 -0.00607 0.00041 D29 -3.13240 -0.00016 -0.00444 0.00812 0.00367 -3.12873 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.332290 0.001800 NO RMS Displacement 0.109495 0.001200 NO Predicted change in Energy=-5.102350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001974 6.794497 0.270447 2 1 0 -4.034329 6.765314 0.615065 3 1 0 -2.568812 7.782272 0.138543 4 6 0 -2.315960 5.682321 0.013978 5 1 0 -1.284215 5.768413 -0.335236 6 6 0 -2.828758 4.281170 0.171037 7 1 0 -2.825258 3.773767 -0.805675 8 1 0 -3.873857 4.300629 0.508450 9 6 0 -1.983535 3.453158 1.154296 10 1 0 -0.924228 3.492248 0.853192 11 1 0 -2.002551 3.943560 2.140998 12 6 0 -2.386528 2.015725 1.323241 13 1 0 -1.795795 1.466172 2.059225 14 6 0 -3.355164 1.368041 0.677622 15 1 0 -3.560979 0.319023 0.871209 16 1 0 -3.977977 1.842381 -0.076720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088747 0.000000 3 H 1.086613 1.846352 0.000000 4 C 1.331664 2.118248 2.118784 0.000000 5 H 2.090549 3.075713 2.435218 1.092639 0.000000 6 C 2.521250 2.796701 3.510890 1.500284 2.203138 7 H 3.211553 3.525579 4.126187 2.138642 2.564125 8 H 2.652584 2.472203 3.736551 2.140238 3.093936 9 C 3.603187 3.932799 4.485035 2.525866 2.840451 10 H 3.944804 4.521327 4.649698 2.727200 2.592852 11 H 3.553260 3.797222 4.366485 2.765091 3.158771 12 C 4.931918 5.076944 5.889805 3.893979 4.248330 13 H 5.748534 5.931066 6.646781 4.714819 4.950196 14 C 5.453161 5.440196 6.484698 4.487023 4.967694 15 H 6.527263 6.468719 7.564475 5.572242 6.027853 16 H 5.059305 4.971621 6.108551 4.185172 4.768324 6 7 8 9 10 6 C 0.000000 7 H 1.100653 0.000000 8 H 1.098389 1.761837 0.000000 9 C 1.538441 2.157029 2.169940 0.000000 10 H 2.171398 2.538703 3.077766 1.101963 0.000000 11 H 2.162716 3.064076 2.508883 1.102015 1.739226 12 C 2.579802 2.795618 2.845491 1.502384 2.130583 13 H 3.543512 3.820006 3.841535 2.191405 2.513788 14 C 3.003340 2.875498 2.982907 2.540924 3.233037 15 H 4.089620 3.910049 4.010320 3.520123 4.125789 16 H 2.707357 2.364401 2.529081 2.843906 3.593353 11 12 13 14 15 11 H 0.000000 12 C 2.129016 0.000000 13 H 2.487345 1.092083 0.000000 14 C 3.256428 1.332131 2.085685 0.000000 15 H 4.144674 2.112455 2.417272 1.086404 0.000000 16 H 3.638067 2.126653 3.076640 1.087165 1.842030 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 2.864508 -0.278321 -0.349913 2 1 0 2.752751 -1.026740 -1.132696 3 1 0 3.869369 0.104240 -0.192981 4 6 0 1.829805 0.133525 0.380225 5 1 0 1.998369 0.882895 1.157329 6 6 0 0.411911 -0.333808 0.231800 7 1 0 0.083731 -0.822649 1.161730 8 1 0 0.349015 -1.093713 -0.558799 9 6 0 -0.556866 0.819475 -0.081587 10 1 0 -0.442393 1.612718 0.674710 11 1 0 -0.247511 1.298268 -1.024717 12 6 0 -2.010147 0.452052 -0.182255 13 1 0 -2.667088 1.282901 -0.448268 14 6 0 -2.555745 -0.745692 0.023427 15 1 0 -3.626711 -0.903069 -0.068974 16 1 0 -1.970321 -1.618236 0.302484 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6580963 1.5165544 1.4211458 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0108661828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.76D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001166 0.001327 -0.003035 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.625891503 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0102 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 -0.002063239 0.001778399 0.000344942 2 1 0.000722340 -0.000579549 0.000139156 3 1 0.000375359 -0.000668915 -0.000180212 4 6 0.002693905 0.000522053 -0.001136638 5 1 -0.000608652 0.000231505 0.000287413 6 6 -0.002159746 -0.002727831 0.000343112 7 1 0.000456370 0.000936010 0.000277503 8 1 0.001119303 0.000010513 -0.000417811 9 6 0.000535972 0.003830111 0.001811866 10 1 -0.000778241 -0.000601397 -0.000582739 11 1 -0.000367424 -0.000606105 -0.001093122 12 6 0.001914981 -0.002085825 0.001150194 13 1 -0.000792803 0.000204128 -0.000407294 14 6 -0.001772221 -0.000993453 -0.001959393 15 1 0.000398772 0.000437656 0.000442212 16 1 0.000325324 0.000312703 0.000980809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830111 RMS 0.001243957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002036213 RMS 0.000584207 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.80D-04 DEPred=-5.10D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 2.4000D+00 2.0944D+00 Trust test= 7.44D-01 RLast= 6.98D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00196 0.00242 0.00313 0.01254 0.01344 Eigenvalues --- 0.02666 0.02682 0.02684 0.02768 0.03546 Eigenvalues --- 0.03927 0.05243 0.05333 0.09193 0.09912 Eigenvalues --- 0.12636 0.13197 0.15565 0.15993 0.16000 Eigenvalues --- 0.16001 0.16031 0.16159 0.21207 0.21935 Eigenvalues --- 0.22027 0.24718 0.28038 0.28486 0.31112 Eigenvalues --- 0.36770 0.37160 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37390 0.37833 Eigenvalues --- 0.53932 0.54852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.56973580D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90657 -0.11271 0.20614 Iteration 1 RMS(Cart)= 0.04948270 RMS(Int)= 0.00092151 Iteration 2 RMS(Cart)= 0.00121247 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 -0.00063 0.00005 -0.00194 -0.00189 2.05555 R2 2.05340 -0.00044 0.00026 -0.00160 -0.00134 2.05206 R3 2.51648 0.00100 -0.00001 0.00229 0.00228 2.51876 R4 2.06479 -0.00065 -0.00046 -0.00184 -0.00230 2.06249 R5 2.83513 0.00164 0.00329 0.00427 0.00757 2.84270 R6 2.07993 -0.00068 -0.00080 -0.00197 -0.00277 2.07717 R7 2.07565 -0.00119 -0.00085 -0.00295 -0.00380 2.07185 R8 2.90723 -0.00034 0.00236 -0.00247 -0.00010 2.90713 R9 2.08241 -0.00061 -0.00072 -0.00189 -0.00261 2.07979 R10 2.08251 -0.00124 -0.00083 -0.00327 -0.00409 2.07841 R11 2.83909 0.00204 0.00422 0.00426 0.00848 2.84757 R12 2.06374 -0.00081 -0.00023 -0.00229 -0.00252 2.06122 R13 2.51736 0.00114 -0.00023 0.00251 0.00227 2.51964 R14 2.05301 -0.00042 0.00028 -0.00154 -0.00126 2.05174 R15 2.05444 -0.00073 -0.00023 -0.00183 -0.00207 2.05238 A1 2.02726 0.00085 0.00291 0.00371 0.00660 2.03386 A2 2.12592 -0.00036 -0.00183 -0.00123 -0.00307 2.12285 A3 2.12995 -0.00049 -0.00108 -0.00239 -0.00348 2.12647 A4 2.07395 0.00022 0.00057 0.00041 0.00097 2.07493 A5 2.19414 -0.00104 -0.00369 -0.00333 -0.00702 2.18712 A6 2.01506 0.00082 0.00311 0.00290 0.00601 2.02107 A7 1.91405 -0.00059 0.00066 -0.00578 -0.00511 1.90894 A8 1.91860 -0.00004 -0.00325 0.00179 -0.00146 1.91714 A9 1.96251 0.00023 -0.00214 0.00115 -0.00098 1.96153 A10 1.85854 0.00016 0.00295 0.00042 0.00336 1.86190 A11 1.89367 0.00033 -0.00028 0.00263 0.00235 1.89602 A12 1.91341 -0.00008 0.00235 -0.00028 0.00210 1.91551 A13 1.91177 -0.00031 -0.00176 -0.00357 -0.00536 1.90641 A14 1.89997 0.00016 -0.00133 0.00474 0.00342 1.90339 A15 2.02578 0.00001 0.00131 -0.00381 -0.00252 2.02326 A16 1.81878 0.00040 0.00520 0.00338 0.00859 1.82737 A17 1.89919 -0.00018 -0.00223 -0.00314 -0.00540 1.89378 A18 1.89700 -0.00004 -0.00071 0.00324 0.00254 1.89954 A19 1.99561 0.00069 0.00081 0.00398 0.00472 2.00033 A20 2.22147 -0.00069 0.00069 -0.00498 -0.00436 2.21711 A21 2.06608 0.00001 -0.00148 0.00115 -0.00040 2.06567 A22 2.11866 -0.00042 -0.00235 -0.00116 -0.00357 2.11509 A23 2.14207 -0.00036 -0.00016 -0.00233 -0.00255 2.13952 A24 2.02239 0.00078 0.00251 0.00371 0.00616 2.02855 D1 3.13547 0.00033 -0.00093 0.01191 0.01099 -3.13673 D2 -0.01520 0.00032 -0.00174 0.00894 0.00720 -0.00801 D3 0.00518 0.00004 -0.00132 0.00235 0.00103 0.00621 D4 3.13769 0.00003 -0.00213 -0.00063 -0.00276 3.13493 D5 2.06268 -0.00003 0.06212 -0.03334 0.02878 2.09146 D6 0.02497 0.00015 0.06007 -0.03151 0.02854 0.05350 D7 -2.11197 0.00013 0.06080 -0.03325 0.02757 -2.08440 D8 -1.08772 -0.00004 0.06131 -0.03624 0.02507 -1.06265 D9 -3.12544 0.00014 0.05926 -0.03441 0.02483 -3.10061 D10 1.02081 0.00013 0.05999 -0.03615 0.02386 1.04467 D11 -0.93396 -0.00026 -0.01069 -0.01840 -0.02907 -0.96303 D12 1.04447 0.00015 -0.00617 -0.01374 -0.01990 1.02457 D13 -3.09260 0.00023 -0.00724 -0.00837 -0.01561 -3.10821 D14 1.18624 -0.00062 -0.01141 -0.02311 -0.03452 1.15172 D15 -3.11852 -0.00022 -0.00690 -0.01846 -0.02536 3.13931 D16 -0.97240 -0.00014 -0.00797 -0.01309 -0.02107 -0.99347 D17 -3.07383 -0.00030 -0.00674 -0.02129 -0.02802 -3.10185 D18 -1.09540 0.00011 -0.00222 -0.01663 -0.01886 -1.11426 D19 1.05072 0.00019 -0.00329 -0.01126 -0.01457 1.03615 D20 -3.09741 -0.00028 -0.07062 -0.00378 -0.07439 3.11139 D21 0.05247 -0.00054 -0.07010 -0.02535 -0.09545 -0.04298 D22 1.02062 0.00026 -0.06743 0.00639 -0.06103 0.95958 D23 -2.11269 0.00001 -0.06691 -0.01517 -0.08209 -2.19478 D24 -0.94974 -0.00010 -0.07201 0.00237 -0.06964 -1.01938 D25 2.20014 -0.00036 -0.07149 -0.01920 -0.09069 2.10944 D26 3.13342 0.00028 0.00042 0.01688 0.01728 -3.13248 D27 0.00428 -0.00035 0.00112 -0.00508 -0.00396 0.00032 D28 0.00041 0.00001 0.00096 -0.00547 -0.00449 -0.00408 D29 -3.12873 -0.00062 0.00167 -0.02742 -0.02574 3.12871 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.158071 0.001800 NO RMS Displacement 0.049515 0.001200 NO Predicted change in Energy=-1.031815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018961 6.780519 0.277712 2 1 0 -4.051658 6.718912 0.613773 3 1 0 -2.602538 7.777613 0.170098 4 6 0 -2.304276 5.687522 0.011022 5 1 0 -1.270195 5.801304 -0.319032 6 6 0 -2.798253 4.272562 0.140498 7 1 0 -2.744326 3.776457 -0.838884 8 1 0 -3.854185 4.272529 0.435540 9 6 0 -1.975954 3.455093 1.151539 10 1 0 -0.912652 3.494702 0.870300 11 1 0 -2.023277 3.946976 2.134127 12 6 0 -2.375084 2.010796 1.310772 13 1 0 -1.759568 1.443917 2.010431 14 6 0 -3.385896 1.385707 0.706368 15 1 0 -3.594207 0.337603 0.898481 16 1 0 -4.048891 1.886478 0.006928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087748 0.000000 3 H 1.085904 1.848688 0.000000 4 C 1.332869 2.116699 2.117250 0.000000 5 H 2.091207 3.073868 2.433143 1.091424 0.000000 6 C 2.521386 2.789200 3.510636 1.504290 2.209792 7 H 3.216612 3.532331 4.128849 2.137323 2.557990 8 H 2.648117 2.460803 3.731314 2.141177 3.095729 9 C 3.593034 3.905157 4.476607 2.528302 2.857513 10 H 3.947695 4.507183 4.657181 2.735587 2.619688 11 H 3.530811 3.756253 4.343586 2.759717 3.166016 12 C 4.922606 5.046094 5.882947 3.900343 4.271416 13 H 5.750453 5.918607 6.649297 4.722556 4.965150 14 C 5.424240 5.375396 6.462020 4.489879 5.002513 15 H 6.498264 6.404016 7.541068 5.574329 6.060974 16 H 5.008564 4.870388 6.068281 4.182300 4.811784 6 7 8 9 10 6 C 0.000000 7 H 1.099189 0.000000 8 H 1.096377 1.761258 0.000000 9 C 1.538387 2.157650 2.169933 0.000000 10 H 2.166373 2.521056 3.073540 1.100579 0.000000 11 H 2.163597 3.063949 2.518612 1.099849 1.742211 12 C 2.581512 2.806229 2.840635 1.506870 2.129484 13 H 3.546372 3.811705 3.856002 2.197579 2.494571 14 C 2.999911 2.918065 2.937070 2.543319 3.254484 15 H 4.085583 3.945435 3.970585 3.521581 4.142319 16 H 2.697283 2.447306 2.432048 2.840380 3.628745 11 12 13 14 15 11 H 0.000000 12 C 2.133185 0.000000 13 H 2.519950 1.090750 0.000000 14 C 3.233469 1.333334 2.085405 0.000000 15 H 4.125799 2.110881 2.413766 1.085737 0.000000 16 H 3.588000 2.125346 3.074230 1.086072 1.844077 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 2.847745 -0.305908 -0.362720 2 1 0 2.702650 -1.088639 -1.103985 3 1 0 3.857710 0.077908 -0.253897 4 6 0 1.837088 0.155470 0.373652 5 1 0 2.032472 0.945079 1.101354 6 6 0 0.410316 -0.312393 0.282480 7 1 0 0.098005 -0.721640 1.253663 8 1 0 0.332543 -1.130395 -0.443376 9 6 0 -0.554300 0.821157 -0.106385 10 1 0 -0.439880 1.654095 0.603825 11 1 0 -0.246556 1.237490 -1.076760 12 6 0 -2.012970 0.449727 -0.176934 13 1 0 -2.680550 1.275785 -0.425332 14 6 0 -2.544352 -0.757825 0.016026 15 1 0 -3.614581 -0.920864 -0.066743 16 1 0 -1.942976 -1.630184 0.254536 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4371488 1.5233976 1.4262415 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9902881688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.80D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.016517 -0.000971 0.000074 Ang= 1.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.625985931 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0102 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 -0.000131103 0.000027748 0.000182642 2 1 0.000045740 -0.000110034 -0.000087745 3 1 0.000087678 -0.000012590 -0.000120232 4 6 -0.000160828 0.000028516 0.000265204 5 1 -0.000077038 -0.000104658 -0.000112010 6 6 0.000029114 -0.000164238 0.000410932 7 1 0.000080971 -0.000174139 -0.000044067 8 1 0.000035585 0.000361971 -0.000045389 9 6 0.000242488 0.000186248 -0.000566341 10 1 0.000017522 -0.000122638 -0.000058528 11 1 -0.000127248 -0.000142672 -0.000000652 12 6 -0.000379613 0.000173051 0.000568668 13 1 0.000172101 -0.000005830 -0.000212932 14 6 -0.000348660 0.000122078 0.000056182 15 1 0.000148410 -0.000043661 -0.000023056 16 1 0.000364881 -0.000019152 -0.000212675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568668 RMS 0.000202928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000452369 RMS 0.000137597 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -9.44D-05 DEPred=-1.03D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 3.5223D+00 6.6651D-01 Trust test= 9.15D-01 RLast= 2.22D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00249 0.00334 0.01248 0.01388 Eigenvalues --- 0.02638 0.02681 0.02716 0.02960 0.03590 Eigenvalues --- 0.03938 0.04948 0.05333 0.09010 0.09857 Eigenvalues --- 0.12775 0.13214 0.14613 0.15982 0.16000 Eigenvalues --- 0.16014 0.16030 0.16189 0.20882 0.21772 Eigenvalues --- 0.22024 0.24480 0.27933 0.28237 0.31282 Eigenvalues --- 0.35999 0.37157 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37241 0.37409 0.37695 Eigenvalues --- 0.53904 0.54684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.63294808D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73776 0.33483 -0.16672 0.09414 Iteration 1 RMS(Cart)= 0.01525043 RMS(Int)= 0.00010567 Iteration 2 RMS(Cart)= 0.00013850 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05555 -0.00006 0.00029 -0.00053 -0.00023 2.05531 R2 2.05206 0.00003 0.00033 -0.00031 0.00003 2.05209 R3 2.51876 -0.00008 -0.00058 0.00057 -0.00001 2.51875 R4 2.06249 -0.00005 0.00033 -0.00053 -0.00020 2.06229 R5 2.84270 -0.00025 -0.00100 0.00103 0.00003 2.84272 R6 2.07717 0.00012 0.00049 -0.00030 0.00018 2.07735 R7 2.07185 -0.00005 0.00044 -0.00081 -0.00037 2.07148 R8 2.90713 -0.00033 0.00062 -0.00164 -0.00102 2.90611 R9 2.07979 0.00003 0.00055 -0.00051 0.00004 2.07983 R10 2.07841 -0.00006 0.00051 -0.00092 -0.00041 2.07801 R11 2.84757 -0.00019 -0.00023 0.00055 0.00033 2.84790 R12 2.06122 -0.00004 0.00036 -0.00059 -0.00023 2.06099 R13 2.51964 -0.00007 -0.00053 0.00055 0.00002 2.51966 R14 2.05174 0.00001 0.00027 -0.00029 -0.00001 2.05173 R15 2.05238 -0.00009 0.00010 -0.00043 -0.00033 2.05205 A1 2.03386 0.00016 -0.00032 0.00164 0.00133 2.03520 A2 2.12285 -0.00008 0.00005 -0.00067 -0.00062 2.12223 A3 2.12647 -0.00008 0.00025 -0.00097 -0.00072 2.12575 A4 2.07493 0.00011 0.00001 0.00053 0.00053 2.07546 A5 2.18712 -0.00001 0.00055 -0.00095 -0.00041 2.18671 A6 2.02107 -0.00010 -0.00050 0.00043 -0.00008 2.02099 A7 1.90894 0.00007 0.00086 -0.00139 -0.00053 1.90841 A8 1.91714 -0.00031 -0.00078 -0.00123 -0.00201 1.91513 A9 1.96153 0.00016 -0.00056 0.00124 0.00068 1.96221 A10 1.86190 0.00007 0.00050 0.00031 0.00080 1.86271 A11 1.89602 -0.00020 -0.00025 -0.00024 -0.00048 1.89553 A12 1.91551 0.00020 0.00029 0.00127 0.00156 1.91707 A13 1.90641 0.00018 0.00054 0.00011 0.00066 1.90707 A14 1.90339 -0.00003 -0.00067 0.00061 -0.00006 1.90333 A15 2.02326 -0.00010 0.00208 -0.00243 -0.00035 2.02291 A16 1.82737 0.00005 -0.00051 0.00228 0.00176 1.82913 A17 1.89378 -0.00007 0.00019 -0.00130 -0.00110 1.89268 A18 1.89954 -0.00002 -0.00190 0.00121 -0.00069 1.89885 A19 2.00033 0.00004 -0.00081 0.00102 0.00021 2.00054 A20 2.21711 -0.00018 0.00138 -0.00195 -0.00056 2.21655 A21 2.06567 0.00015 -0.00053 0.00094 0.00042 2.06609 A22 2.11509 -0.00004 -0.00004 -0.00052 -0.00054 2.11454 A23 2.13952 -0.00013 0.00044 -0.00116 -0.00071 2.13881 A24 2.02855 0.00017 -0.00041 0.00169 0.00129 2.02984 D1 -3.13673 -0.00010 -0.00323 0.00106 -0.00216 -3.13889 D2 -0.00801 -0.00001 0.00055 0.00185 0.00240 -0.00561 D3 0.00621 0.00003 -0.00034 0.00014 -0.00019 0.00602 D4 3.13493 0.00012 0.00344 0.00093 0.00436 3.13929 D5 2.09146 -0.00001 -0.00275 0.00943 0.00668 2.09814 D6 0.05350 0.00004 -0.00339 0.01058 0.00718 0.06068 D7 -2.08440 -0.00011 -0.00284 0.00898 0.00615 -2.07825 D8 -1.06265 0.00007 0.00091 0.01020 0.01112 -1.05154 D9 -3.10061 0.00012 0.00027 0.01135 0.01161 -3.08900 D10 1.04467 -0.00002 0.00082 0.00975 0.01058 1.05525 D11 -0.96303 -0.00009 0.00009 0.00459 0.00468 -0.95835 D12 1.02457 0.00006 -0.00059 0.00767 0.00708 1.03165 D13 -3.10821 -0.00007 -0.00215 0.00801 0.00586 -3.10235 D14 1.15172 -0.00003 0.00064 0.00347 0.00411 1.15583 D15 3.13931 0.00011 -0.00004 0.00656 0.00652 -3.13736 D16 -0.99347 -0.00001 -0.00160 0.00689 0.00530 -0.98817 D17 -3.10185 0.00006 0.00126 0.00441 0.00566 -3.09619 D18 -1.11426 0.00020 0.00058 0.00749 0.00807 -1.10619 D19 1.03615 0.00008 -0.00098 0.00783 0.00685 1.04300 D20 3.11139 0.00007 0.00917 0.00643 0.01560 3.12699 D21 -0.04298 0.00030 0.01840 0.00717 0.02557 -0.01740 D22 0.95958 -0.00003 0.00677 0.00909 0.01586 0.97544 D23 -2.19478 0.00020 0.01600 0.00983 0.02583 -2.16895 D24 -1.01938 -0.00005 0.00827 0.00646 0.01472 -1.00465 D25 2.10944 0.00018 0.01749 0.00720 0.02469 2.13414 D26 -3.13248 -0.00022 -0.00863 0.00159 -0.00703 -3.13951 D27 0.00032 0.00021 -0.00161 0.00291 0.00131 0.00162 D28 -0.00408 0.00001 0.00092 0.00235 0.00327 -0.00081 D29 3.12871 0.00045 0.00794 0.00368 0.01161 3.14032 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.050031 0.001800 NO RMS Displacement 0.015259 0.001200 NO Predicted change in Energy=-1.886716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013174 6.782516 0.280194 2 1 0 -4.040694 6.725580 0.632169 3 1 0 -2.594567 7.777301 0.160241 4 6 0 -2.306820 5.685712 0.007045 5 1 0 -1.278195 5.793645 -0.341176 6 6 0 -2.805668 4.273466 0.147200 7 1 0 -2.760465 3.772633 -0.830324 8 1 0 -3.859421 4.281491 0.449115 9 6 0 -1.980042 3.456972 1.155492 10 1 0 -0.917872 3.493912 0.869569 11 1 0 -2.023858 3.949482 2.137688 12 6 0 -2.380085 2.013113 1.318022 13 1 0 -1.772034 1.450185 2.027142 14 6 0 -3.377568 1.382140 0.697773 15 1 0 -3.584028 0.333528 0.889070 16 1 0 -4.025428 1.877015 -0.019548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087624 0.000000 3 H 1.085917 1.849355 0.000000 4 C 1.332863 2.116229 2.116840 0.000000 5 H 2.091439 3.073647 2.432929 1.091319 0.000000 6 C 2.521127 2.788073 3.510212 1.504305 2.209667 7 H 3.218153 3.535219 4.128693 2.137020 2.553602 8 H 2.645713 2.457629 3.728805 2.139587 3.094172 9 C 3.590648 3.899225 4.475870 2.528438 2.862280 10 H 3.943675 4.500229 4.654232 2.734431 2.623835 11 H 3.529180 3.747124 4.346056 2.763006 3.178320 12 C 4.921899 5.043348 5.883223 3.900258 4.273116 13 H 5.746826 5.909532 6.647877 4.722973 4.971766 14 C 5.428741 5.384830 6.465301 4.488245 4.994814 15 H 6.502773 6.413492 7.544533 5.572711 6.053368 16 H 5.017813 4.892193 6.073966 4.178576 4.794865 6 7 8 9 10 6 C 0.000000 7 H 1.099286 0.000000 8 H 1.096182 1.761706 0.000000 9 C 1.537847 2.156889 2.170454 0.000000 10 H 2.166402 2.522394 3.074049 1.100601 0.000000 11 H 2.162923 3.063162 2.516108 1.099634 1.743237 12 C 2.580918 2.802854 2.844112 1.507043 2.128836 13 H 3.545913 3.812594 3.855341 2.197779 2.499277 14 C 2.998328 2.903507 2.949619 2.543131 3.246414 15 H 4.084034 3.932177 3.981937 3.521315 4.134828 16 H 2.694179 2.418855 2.455343 2.839118 3.614110 11 12 13 14 15 11 H 0.000000 12 C 2.132668 0.000000 13 H 2.514383 1.090626 0.000000 14 C 3.239928 1.333345 2.085568 0.000000 15 H 4.131380 2.110565 2.413598 1.085729 0.000000 16 H 3.599315 2.124799 3.073908 1.085897 1.844661 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 2.849509 -0.294811 -0.364475 2 1 0 2.706522 -1.054559 -1.129501 3 1 0 3.859476 0.083373 -0.237356 4 6 0 1.835768 0.145477 0.380508 5 1 0 2.028287 0.910950 1.134141 6 6 0 0.409592 -0.320020 0.269753 7 1 0 0.091471 -0.750511 1.229913 8 1 0 0.338777 -1.121818 -0.474369 9 6 0 -0.553020 0.821093 -0.099320 10 1 0 -0.440605 1.640287 0.627045 11 1 0 -0.243884 1.254428 -1.061532 12 6 0 -2.011914 0.451786 -0.179427 13 1 0 -2.677135 1.279393 -0.428454 14 6 0 -2.546345 -0.753946 0.016542 15 1 0 -3.616879 -0.914249 -0.067526 16 1 0 -1.947570 -1.624771 0.266150 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4789913 1.5223473 1.4266398 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0121943617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006505 0.000187 0.000101 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.626003805 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0102 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 0.000040248 -0.000029437 0.000051225 2 1 -0.000026612 -0.000015790 -0.000055999 3 1 0.000017862 0.000009520 0.000022317 4 6 -0.000176812 -0.000059694 -0.000055429 5 1 0.000020595 -0.000040574 -0.000003698 6 6 0.000140985 0.000097376 0.000156636 7 1 0.000020692 -0.000017628 -0.000035583 8 1 -0.000067582 0.000027461 0.000051935 9 6 -0.000001327 -0.000124779 -0.000222535 10 1 0.000041277 -0.000003172 0.000031836 11 1 0.000019356 -0.000018546 0.000028274 12 6 -0.000101559 0.000113909 -0.000017093 13 1 0.000013497 0.000042465 0.000078045 14 6 0.000023107 0.000002791 -0.000018594 15 1 0.000014489 -0.000012479 -0.000013290 16 1 0.000021784 0.000028576 0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222535 RMS 0.000067351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000165050 RMS 0.000045044 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.79D-05 DEPred=-1.89D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 3.5223D+00 1.8328D-01 Trust test= 9.47D-01 RLast= 6.11D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00238 0.00331 0.01254 0.01509 Eigenvalues --- 0.02681 0.02687 0.02717 0.03255 0.03582 Eigenvalues --- 0.03936 0.04896 0.05335 0.08983 0.09829 Eigenvalues --- 0.12876 0.13190 0.14445 0.15945 0.16001 Eigenvalues --- 0.16002 0.16034 0.16175 0.20863 0.21626 Eigenvalues --- 0.22036 0.24435 0.28002 0.28077 0.31228 Eigenvalues --- 0.36130 0.37156 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37407 0.37768 Eigenvalues --- 0.53904 0.54714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.03268298D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99583 -0.02985 0.06677 -0.02572 -0.00703 Iteration 1 RMS(Cart)= 0.00626166 RMS(Int)= 0.00002274 Iteration 2 RMS(Cart)= 0.00004165 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00001 0.00001 0.00002 0.00003 2.05534 R2 2.05209 0.00001 0.00000 0.00006 0.00006 2.05215 R3 2.51875 -0.00004 -0.00007 -0.00007 -0.00014 2.51861 R4 2.06229 0.00002 0.00008 0.00003 0.00010 2.06240 R5 2.84272 -0.00017 -0.00050 -0.00019 -0.00069 2.84203 R6 2.07735 0.00004 0.00015 0.00010 0.00026 2.07761 R7 2.07148 0.00008 0.00012 0.00012 0.00024 2.07172 R8 2.90611 -0.00009 -0.00020 -0.00031 -0.00050 2.90561 R9 2.07983 0.00003 0.00016 0.00009 0.00025 2.08009 R10 2.07801 0.00002 0.00012 -0.00005 0.00007 2.07808 R11 2.84790 -0.00016 -0.00042 -0.00013 -0.00055 2.84735 R12 2.06099 0.00004 0.00004 0.00007 0.00011 2.06110 R13 2.51966 -0.00004 -0.00002 -0.00007 -0.00010 2.51956 R14 2.05173 0.00001 -0.00001 0.00006 0.00004 2.05177 R15 2.05205 0.00000 -0.00001 -0.00002 -0.00002 2.05202 A1 2.03520 0.00001 -0.00031 0.00040 0.00010 2.03529 A2 2.12223 -0.00002 0.00019 -0.00028 -0.00009 2.12214 A3 2.12575 0.00001 0.00011 -0.00012 -0.00001 2.12575 A4 2.07546 0.00004 -0.00005 0.00025 0.00020 2.07566 A5 2.18671 0.00001 0.00047 -0.00019 0.00028 2.18698 A6 2.02099 -0.00005 -0.00040 -0.00008 -0.00048 2.02051 A7 1.90841 -0.00001 -0.00005 -0.00039 -0.00044 1.90797 A8 1.91513 -0.00004 0.00025 -0.00045 -0.00020 1.91493 A9 1.96221 0.00007 0.00014 0.00041 0.00055 1.96276 A10 1.86271 0.00003 -0.00021 0.00037 0.00016 1.86287 A11 1.89553 -0.00003 0.00006 -0.00008 -0.00003 1.89551 A12 1.91707 -0.00001 -0.00022 0.00015 -0.00007 1.91700 A13 1.90707 0.00008 0.00022 0.00061 0.00083 1.90791 A14 1.90333 0.00001 0.00014 -0.00024 -0.00010 1.90323 A15 2.02291 -0.00007 0.00025 -0.00019 0.00007 2.02298 A16 1.82913 -0.00003 -0.00064 0.00032 -0.00032 1.82881 A17 1.89268 0.00001 0.00021 -0.00005 0.00017 1.89285 A18 1.89885 0.00000 -0.00029 -0.00040 -0.00069 1.89816 A19 2.00054 -0.00004 -0.00018 -0.00027 -0.00045 2.00009 A20 2.21655 -0.00004 0.00011 -0.00004 0.00007 2.21662 A21 2.06609 0.00008 0.00007 0.00031 0.00038 2.06647 A22 2.11454 0.00002 0.00023 -0.00009 0.00014 2.11468 A23 2.13881 -0.00005 0.00005 -0.00033 -0.00027 2.13853 A24 2.02984 0.00003 -0.00029 0.00042 0.00014 2.02997 D1 -3.13889 -0.00004 -0.00031 -0.00027 -0.00058 -3.13947 D2 -0.00561 -0.00006 0.00063 -0.00246 -0.00182 -0.00743 D3 0.00602 -0.00001 0.00015 0.00000 0.00015 0.00617 D4 3.13929 -0.00003 0.00109 -0.00218 -0.00109 3.13821 D5 2.09814 0.00000 -0.00917 0.00445 -0.00472 2.09342 D6 0.06068 0.00000 -0.00904 0.00449 -0.00455 0.05613 D7 -2.07825 0.00000 -0.00903 0.00434 -0.00470 -2.08295 D8 -1.05154 -0.00002 -0.00825 0.00233 -0.00592 -1.05746 D9 -3.08900 -0.00002 -0.00812 0.00237 -0.00575 -3.09475 D10 1.05525 -0.00002 -0.00811 0.00222 -0.00590 1.04935 D11 -0.95835 0.00000 0.00065 -0.00329 -0.00264 -0.96099 D12 1.03165 0.00001 0.00009 -0.00272 -0.00263 1.02902 D13 -3.10235 -0.00003 0.00000 -0.00358 -0.00358 -3.10593 D14 1.15583 0.00000 0.00073 -0.00358 -0.00285 1.15298 D15 -3.13736 0.00002 0.00016 -0.00300 -0.00284 -3.14020 D16 -0.98817 -0.00003 0.00007 -0.00387 -0.00380 -0.99196 D17 -3.09619 0.00001 0.00039 -0.00310 -0.00271 -3.09890 D18 -1.10619 0.00003 -0.00018 -0.00253 -0.00270 -1.10889 D19 1.04300 -0.00002 -0.00027 -0.00339 -0.00366 1.03935 D20 3.12699 0.00007 0.01050 0.00522 0.01571 -3.14048 D21 -0.01740 0.00008 0.01204 0.00387 0.01591 -0.00149 D22 0.97544 0.00000 0.00984 0.00459 0.01443 0.98987 D23 -2.16895 0.00001 0.01139 0.00324 0.01463 -2.15432 D24 -1.00465 0.00003 0.01063 0.00444 0.01507 -0.98958 D25 2.13414 0.00003 0.01218 0.00309 0.01527 2.14941 D26 -3.13951 -0.00002 -0.00167 0.00071 -0.00096 -3.14047 D27 0.00162 0.00000 -0.00072 -0.00014 -0.00086 0.00076 D28 -0.00081 -0.00002 -0.00007 -0.00068 -0.00075 -0.00157 D29 3.14032 0.00001 0.00088 -0.00154 -0.00066 3.13966 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020416 0.001800 NO RMS Displacement 0.006261 0.001200 NO Predicted change in Energy=-2.356491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013781 6.783163 0.280021 2 1 0 -4.041811 6.727159 0.630701 3 1 0 -2.594298 7.777576 0.159743 4 6 0 -2.308139 5.685705 0.008023 5 1 0 -1.279081 5.792414 -0.339468 6 6 0 -2.807251 4.274104 0.149790 7 1 0 -2.766786 3.774047 -0.828491 8 1 0 -3.859751 4.282982 0.456471 9 6 0 -1.978207 3.455995 1.153552 10 1 0 -0.917289 3.489190 0.862060 11 1 0 -2.014919 3.949314 2.135677 12 6 0 -2.382081 2.013987 1.320294 13 1 0 -1.780872 1.454205 2.037781 14 6 0 -3.375064 1.381285 0.694722 15 1 0 -3.584514 0.333819 0.889146 16 1 0 -4.016076 1.873745 -0.030351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 H 1.085951 1.849452 0.000000 4 C 1.332790 2.116123 2.116797 0.000000 5 H 2.091539 3.073704 2.433080 1.091374 0.000000 6 C 2.520912 2.787991 3.509953 1.503938 2.209059 7 H 3.216300 3.532110 4.127299 2.136480 2.554645 8 H 2.645318 2.457134 3.728486 2.139214 3.093826 9 C 3.592425 3.902864 4.476973 2.528378 2.859499 10 H 3.947697 4.505620 4.657882 2.736516 2.622861 11 H 3.531556 3.753621 4.346906 2.761874 3.172510 12 C 4.922017 5.044227 5.883100 3.899876 4.271759 13 H 5.745222 5.907264 6.646331 4.722660 4.972239 14 C 5.429806 5.387673 6.465937 4.487529 4.992069 15 H 6.503139 6.414882 7.544672 5.572091 6.051510 16 H 5.020290 4.898293 6.075591 4.177267 4.789850 6 7 8 9 10 6 C 0.000000 7 H 1.099421 0.000000 8 H 1.096306 1.762020 0.000000 9 C 1.537580 2.156735 2.170262 0.000000 10 H 2.166882 2.521854 3.074523 1.100735 0.000000 11 H 2.162644 3.063057 2.516838 1.099673 1.743160 12 C 2.580499 2.804120 2.842188 1.506753 2.128806 13 H 3.545390 3.816963 3.850228 2.197263 2.503849 14 C 2.997960 2.900947 2.951530 2.542864 3.242210 15 H 4.083703 3.931174 3.982317 3.521096 4.131730 16 H 2.693590 2.410166 2.462895 2.838671 3.606736 11 12 13 14 15 11 H 0.000000 12 C 2.131935 0.000000 13 H 2.507973 1.090686 0.000000 14 C 3.243627 1.333293 2.085803 0.000000 15 H 4.133918 2.110616 2.414074 1.085751 0.000000 16 H 3.606147 2.124583 3.073975 1.085885 1.844748 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 2.850338 -0.293915 -0.364192 2 1 0 2.708923 -1.052963 -1.130225 3 1 0 3.859894 0.084800 -0.235109 4 6 0 1.835368 0.144347 0.380181 5 1 0 2.026129 0.908815 1.135360 6 6 0 0.409671 -0.320658 0.266223 7 1 0 0.092073 -0.757870 1.223670 8 1 0 0.339318 -1.117481 -0.483452 9 6 0 -0.553744 0.821972 -0.094863 10 1 0 -0.444491 1.635701 0.638298 11 1 0 -0.243369 1.263857 -1.052822 12 6 0 -2.011549 0.451159 -0.182072 13 1 0 -2.675397 1.277077 -0.440455 14 6 0 -2.546455 -0.753630 0.017999 15 1 0 -3.616422 -0.915139 -0.071109 16 1 0 -1.948434 -1.622454 0.276185 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4859666 1.5222396 1.4265164 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0239733805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001020 0.000059 -0.000058 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194181. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.626005794 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0102 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 -0.000017131 0.000046322 0.000016342 2 1 0.000000293 -0.000006013 -0.000006752 3 1 -0.000008231 -0.000012643 -0.000004724 4 6 0.000087777 -0.000005607 0.000017418 5 1 -0.000009517 0.000010819 -0.000013794 6 6 -0.000023466 -0.000027872 -0.000071948 7 1 -0.000012365 0.000004658 0.000010980 8 1 0.000000916 -0.000042613 0.000017578 9 6 0.000024762 0.000036034 0.000040052 10 1 -0.000018386 0.000015299 0.000006311 11 1 0.000008281 -0.000001590 -0.000009461 12 6 -0.000033780 -0.000008903 0.000026733 13 1 0.000017530 0.000001343 -0.000013650 14 6 -0.000029148 -0.000030704 -0.000009215 15 1 0.000009007 0.000009997 -0.000005714 16 1 0.000003457 0.000011475 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087777 RMS 0.000024729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000049383 RMS 0.000016514 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.99D-06 DEPred=-2.36D-06 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 3.5223D+00 1.2177D-01 Trust test= 8.44D-01 RLast= 4.06D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00234 0.00339 0.01259 0.01485 Eigenvalues --- 0.02665 0.02684 0.02713 0.03216 0.03580 Eigenvalues --- 0.03934 0.04909 0.05336 0.09053 0.09834 Eigenvalues --- 0.12994 0.13235 0.14300 0.15941 0.15997 Eigenvalues --- 0.16003 0.16056 0.16160 0.20835 0.21754 Eigenvalues --- 0.22011 0.24444 0.27984 0.28286 0.31147 Eigenvalues --- 0.36151 0.37151 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37251 0.37440 0.37767 Eigenvalues --- 0.53934 0.54757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.75893483D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81821 0.19073 -0.01040 0.00406 -0.00261 Iteration 1 RMS(Cart)= 0.00084997 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 0.00000 -0.00001 0.00000 -0.00001 2.05533 R2 2.05215 -0.00001 -0.00001 -0.00002 -0.00003 2.05212 R3 2.51861 0.00004 0.00002 0.00004 0.00007 2.51867 R4 2.06240 0.00000 -0.00002 0.00000 -0.00002 2.06238 R5 2.84203 0.00005 0.00010 0.00005 0.00015 2.84218 R6 2.07761 -0.00001 -0.00004 -0.00001 -0.00004 2.07756 R7 2.07172 0.00000 -0.00004 0.00004 0.00000 2.07172 R8 2.90561 -0.00001 0.00007 -0.00006 0.00001 2.90561 R9 2.08009 -0.00002 -0.00004 -0.00002 -0.00006 2.08003 R10 2.07808 -0.00001 -0.00002 -0.00001 -0.00003 2.07805 R11 2.84735 0.00002 0.00009 0.00001 0.00010 2.84745 R12 2.06110 0.00000 -0.00002 0.00002 0.00000 2.06109 R13 2.51956 0.00002 0.00002 0.00003 0.00005 2.51961 R14 2.05177 -0.00001 -0.00001 -0.00002 -0.00003 2.05174 R15 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 A1 2.03529 0.00000 -0.00001 0.00005 0.00003 2.03533 A2 2.12214 -0.00001 0.00002 -0.00008 -0.00006 2.12208 A3 2.12575 0.00001 0.00000 0.00003 0.00002 2.12577 A4 2.07566 0.00000 -0.00003 0.00004 0.00000 2.07566 A5 2.18698 -0.00003 -0.00004 -0.00009 -0.00013 2.18686 A6 2.02051 0.00002 0.00007 0.00006 0.00013 2.02063 A7 1.90797 0.00000 0.00006 0.00007 0.00014 1.90810 A8 1.91493 0.00004 0.00003 0.00017 0.00019 1.91512 A9 1.96276 -0.00002 -0.00009 0.00000 -0.00009 1.96267 A10 1.86287 -0.00001 -0.00003 0.00000 -0.00003 1.86284 A11 1.89551 0.00002 0.00001 0.00010 0.00011 1.89561 A12 1.91700 -0.00003 0.00002 -0.00033 -0.00031 1.91670 A13 1.90791 0.00000 -0.00014 0.00006 -0.00008 1.90783 A14 1.90323 0.00002 0.00003 0.00006 0.00009 1.90332 A15 2.02298 -0.00005 0.00001 -0.00019 -0.00018 2.02279 A16 1.82881 -0.00001 0.00005 -0.00009 -0.00005 1.82876 A17 1.89285 0.00003 -0.00004 0.00016 0.00012 1.89297 A18 1.89816 0.00001 0.00010 0.00001 0.00011 1.89827 A19 2.00009 0.00000 0.00008 -0.00008 0.00000 2.00009 A20 2.21662 -0.00001 -0.00001 -0.00004 -0.00005 2.21656 A21 2.06647 0.00001 -0.00006 0.00012 0.00006 2.06653 A22 2.11468 0.00000 -0.00002 0.00004 0.00002 2.11469 A23 2.13853 -0.00001 0.00004 -0.00012 -0.00008 2.13845 A24 2.02997 0.00001 -0.00002 0.00008 0.00006 2.03004 D1 -3.13947 -0.00001 0.00007 -0.00060 -0.00053 -3.14000 D2 -0.00743 0.00000 0.00042 -0.00043 -0.00002 -0.00745 D3 0.00617 0.00000 -0.00002 -0.00015 -0.00017 0.00600 D4 3.13821 0.00001 0.00032 0.00002 0.00034 3.13855 D5 2.09342 0.00000 0.00034 0.00015 0.00050 2.09392 D6 0.05613 -0.00002 0.00032 0.00002 0.00034 0.05648 D7 -2.08295 0.00001 0.00034 0.00033 0.00067 -2.08228 D8 -1.05746 0.00001 0.00068 0.00031 0.00099 -1.05647 D9 -3.09475 -0.00001 0.00065 0.00018 0.00084 -3.09391 D10 1.04935 0.00002 0.00067 0.00049 0.00116 1.05051 D11 -0.96099 0.00000 0.00050 -0.00045 0.00005 -0.96094 D12 1.02902 0.00000 0.00050 -0.00050 0.00000 1.02902 D13 -3.10593 0.00000 0.00066 -0.00058 0.00008 -3.10584 D14 1.15298 0.00001 0.00053 -0.00030 0.00023 1.15321 D15 -3.14020 0.00000 0.00053 -0.00034 0.00019 -3.14001 D16 -0.99196 0.00001 0.00069 -0.00042 0.00027 -0.99170 D17 -3.09890 -0.00001 0.00052 -0.00043 0.00009 -3.09881 D18 -1.10889 -0.00001 0.00052 -0.00047 0.00004 -1.10885 D19 1.03935 -0.00001 0.00067 -0.00055 0.00012 1.03947 D20 -3.14048 -0.00002 -0.00211 -0.00022 -0.00234 3.14037 D21 -0.00149 -0.00001 -0.00195 0.00026 -0.00169 -0.00318 D22 0.98987 0.00000 -0.00190 -0.00030 -0.00220 0.98767 D23 -2.15432 0.00001 -0.00174 0.00019 -0.00155 -2.15587 D24 -0.98958 -0.00001 -0.00199 -0.00028 -0.00227 -0.99185 D25 2.14941 0.00000 -0.00183 0.00021 -0.00162 2.14779 D26 -3.14047 -0.00001 -0.00001 -0.00049 -0.00050 -3.14097 D27 0.00076 -0.00001 0.00010 -0.00040 -0.00030 0.00046 D28 -0.00157 0.00000 0.00016 0.00001 0.00017 -0.00140 D29 3.13966 0.00000 0.00027 0.00010 0.00037 3.14004 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002683 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-1.034326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013807 6.782939 0.280140 2 1 0 -4.041849 6.726550 0.630709 3 1 0 -2.594685 7.777479 0.159818 4 6 0 -2.307863 5.685678 0.007955 5 1 0 -1.278969 5.792714 -0.339890 6 6 0 -2.806844 4.273919 0.149451 7 1 0 -2.765822 3.773760 -0.828728 8 1 0 -3.859469 4.282408 0.455714 9 6 0 -1.978266 3.456124 1.153859 10 1 0 -0.917206 3.489645 0.863047 11 1 0 -2.015707 3.949461 2.135930 12 6 0 -2.382037 2.013986 1.320222 13 1 0 -1.779820 1.453669 2.036440 14 6 0 -3.375598 1.381665 0.695129 15 1 0 -3.584662 0.334000 0.888807 16 1 0 -4.017317 1.874695 -0.028931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087635 0.000000 3 H 1.085933 1.849452 0.000000 4 C 1.332825 2.116115 2.116827 0.000000 5 H 2.091565 3.073698 2.433127 1.091365 0.000000 6 C 2.520931 2.787875 3.509993 1.504017 2.209207 7 H 3.216558 3.532304 4.127502 2.136632 2.554578 8 H 2.645491 2.457176 3.728639 2.139424 3.094025 9 C 3.592134 3.902275 4.476851 2.528367 2.860062 10 H 3.947316 4.504990 4.657681 2.736361 2.623368 11 H 3.531113 3.752755 4.346718 2.761899 3.173335 12 C 4.921769 5.043675 5.882992 3.899855 4.272179 13 H 5.745297 5.907295 6.646525 4.722657 4.972435 14 C 5.429260 5.386635 6.465510 4.487404 4.992442 15 H 6.502704 6.414073 7.544326 5.571945 6.051733 16 H 5.019304 4.896552 6.074731 4.176983 4.790211 6 7 8 9 10 6 C 0.000000 7 H 1.099398 0.000000 8 H 1.096306 1.761981 0.000000 9 C 1.537584 2.156801 2.170040 0.000000 10 H 2.166804 2.521945 3.074297 1.100702 0.000000 11 H 2.162700 3.063126 2.516633 1.099658 1.743091 12 C 2.580399 2.803940 2.841816 1.506807 2.128921 13 H 3.545323 3.816309 3.850377 2.197307 2.503229 14 C 2.997729 2.901049 2.950553 2.542902 3.242757 15 H 4.083455 3.930950 3.981584 3.521138 4.132079 16 H 2.693202 2.410884 2.461073 2.838598 3.607544 11 12 13 14 15 11 H 0.000000 12 C 2.132050 0.000000 13 H 2.508888 1.090683 0.000000 14 C 3.243268 1.333318 2.085860 0.000000 15 H 4.133823 2.110635 2.414161 1.085735 0.000000 16 H 3.605235 2.124561 3.073990 1.085884 1.844770 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 2.850056 -0.294166 -0.364352 2 1 0 2.708193 -1.053562 -1.129952 3 1 0 3.859760 0.084220 -0.235626 4 6 0 1.835394 0.144593 0.380210 5 1 0 2.026623 0.909032 1.135288 6 6 0 0.409565 -0.320411 0.266847 7 1 0 0.091917 -0.756740 1.224653 8 1 0 0.338812 -1.117818 -0.482169 9 6 0 -0.553649 0.822026 -0.095397 10 1 0 -0.444105 1.636463 0.636886 11 1 0 -0.243318 1.262891 -1.053823 12 6 0 -2.011533 0.451153 -0.181965 13 1 0 -2.675646 1.277297 -0.438930 14 6 0 -2.546196 -0.753819 0.017823 15 1 0 -3.616230 -0.915322 -0.070287 16 1 0 -1.947825 -1.622712 0.274964 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4826541 1.5224151 1.4266603 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0249973465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000012 0.000006 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=50194181. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.626005892 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0102 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 -0.000001970 0.000002986 -0.000007515 2 1 0.000001852 -0.000002405 0.000004565 3 1 -0.000000226 -0.000001388 0.000002818 4 6 0.000003477 -0.000001723 -0.000007832 5 1 -0.000000532 -0.000000285 0.000005034 6 6 -0.000007512 0.000009432 -0.000012325 7 1 0.000000588 0.000001486 0.000005834 8 1 -0.000003706 -0.000004702 0.000002418 9 6 0.000006159 -0.000000241 0.000009866 10 1 -0.000002458 -0.000006113 0.000004377 11 1 -0.000000555 0.000004943 -0.000000752 12 6 0.000003210 -0.000008657 -0.000014879 13 1 -0.000000907 0.000001977 0.000004607 14 6 0.000004118 -0.000003058 -0.000000501 15 1 -0.000001538 0.000004037 0.000004320 16 1 0.000000000 0.000003710 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014879 RMS 0.000005042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010206 RMS 0.000003326 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -9.76D-08 DEPred=-1.03D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 5.35D-03 DXMaxT set to 2.09D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00236 0.00336 0.01259 0.01665 Eigenvalues --- 0.02678 0.02691 0.02860 0.03383 0.03571 Eigenvalues --- 0.03939 0.04921 0.05333 0.08951 0.09835 Eigenvalues --- 0.12772 0.13558 0.14095 0.15891 0.15963 Eigenvalues --- 0.16004 0.16052 0.16147 0.20668 0.21726 Eigenvalues --- 0.21948 0.23968 0.28044 0.28491 0.31067 Eigenvalues --- 0.36140 0.37145 0.37179 0.37229 0.37230 Eigenvalues --- 0.37230 0.37240 0.37258 0.37308 0.37720 Eigenvalues --- 0.53893 0.54985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.32744684D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90236 0.09351 0.00254 0.00376 -0.00217 Iteration 1 RMS(Cart)= 0.00021769 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05533 0.00000 0.00000 0.00000 0.00000 2.05533 R2 2.05212 0.00000 0.00000 0.00000 0.00000 2.05211 R3 2.51867 0.00000 0.00000 0.00000 0.00000 2.51867 R4 2.06238 0.00000 0.00000 0.00000 -0.00001 2.06238 R5 2.84218 0.00000 0.00000 0.00000 0.00000 2.84218 R6 2.07756 -0.00001 0.00000 -0.00001 -0.00001 2.07755 R7 2.07172 0.00000 -0.00001 0.00002 0.00001 2.07173 R8 2.90561 0.00001 0.00000 0.00003 0.00003 2.90565 R9 2.08003 0.00000 0.00000 -0.00001 -0.00001 2.08002 R10 2.07805 0.00000 -0.00001 0.00001 0.00000 2.07805 R11 2.84745 0.00000 0.00001 0.00000 0.00001 2.84746 R12 2.06109 0.00000 -0.00001 0.00001 0.00000 2.06110 R13 2.51961 -0.00001 0.00000 -0.00001 -0.00001 2.51960 R14 2.05174 0.00000 0.00000 -0.00001 -0.00001 2.05173 R15 2.05202 0.00000 0.00000 0.00001 0.00000 2.05203 A1 2.03533 0.00000 0.00001 0.00000 0.00001 2.03534 A2 2.12208 0.00000 0.00000 -0.00003 -0.00002 2.12205 A3 2.12577 0.00000 -0.00001 0.00002 0.00001 2.12578 A4 2.07566 0.00000 0.00000 0.00001 0.00001 2.07567 A5 2.18686 -0.00001 0.00000 -0.00003 -0.00003 2.18683 A6 2.02063 0.00000 0.00000 0.00001 0.00002 2.02065 A7 1.90810 0.00000 -0.00002 0.00005 0.00003 1.90813 A8 1.91512 0.00000 -0.00002 0.00005 0.00003 1.91515 A9 1.96267 0.00000 0.00000 -0.00001 -0.00001 1.96266 A10 1.86284 0.00000 0.00001 -0.00001 0.00000 1.86284 A11 1.89561 0.00000 0.00000 0.00001 0.00000 1.89562 A12 1.91670 0.00000 0.00003 -0.00008 -0.00005 1.91665 A13 1.90783 0.00001 -0.00001 0.00006 0.00005 1.90788 A14 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90329 A15 2.02279 -0.00001 0.00001 -0.00004 -0.00003 2.02277 A16 1.82876 0.00000 0.00002 -0.00002 0.00000 1.82876 A17 1.89297 0.00000 -0.00002 -0.00001 -0.00003 1.89294 A18 1.89827 0.00001 0.00000 0.00003 0.00003 1.89830 A19 2.00009 0.00000 0.00001 -0.00002 -0.00001 2.00008 A20 2.21656 0.00000 0.00000 -0.00001 -0.00001 2.21655 A21 2.06653 0.00000 -0.00001 0.00003 0.00002 2.06655 A22 2.11469 0.00000 -0.00001 0.00001 0.00000 2.11469 A23 2.13845 0.00000 0.00000 -0.00003 -0.00002 2.13843 A24 2.03004 0.00000 0.00000 0.00002 0.00002 2.03006 D1 -3.14000 0.00001 0.00008 0.00014 0.00022 -3.13978 D2 -0.00745 0.00000 0.00002 0.00004 0.00006 -0.00739 D3 0.00600 0.00000 0.00002 -0.00001 0.00001 0.00602 D4 3.13855 0.00000 -0.00004 -0.00010 -0.00015 3.13840 D5 2.09392 0.00000 0.00002 0.00037 0.00040 2.09431 D6 0.05648 0.00000 0.00004 0.00033 0.00036 0.05684 D7 -2.08228 0.00000 0.00000 0.00041 0.00041 -2.08187 D8 -1.05647 0.00000 -0.00004 0.00028 0.00024 -1.05623 D9 -3.09391 0.00000 -0.00002 0.00023 0.00021 -3.09370 D10 1.05051 0.00000 -0.00005 0.00031 0.00026 1.05077 D11 -0.96094 0.00000 -0.00006 -0.00003 -0.00010 -0.96103 D12 1.02902 0.00000 -0.00004 -0.00004 -0.00008 1.02894 D13 -3.10584 0.00000 -0.00004 -0.00004 -0.00008 -3.10592 D14 1.15321 0.00000 -0.00009 0.00003 -0.00007 1.15314 D15 -3.14001 0.00000 -0.00007 0.00002 -0.00005 -3.14006 D16 -0.99170 0.00000 -0.00006 0.00002 -0.00005 -0.99174 D17 -3.09881 0.00000 -0.00007 -0.00003 -0.00009 -3.09890 D18 -1.10885 0.00000 -0.00005 -0.00003 -0.00008 -1.10893 D19 1.03947 0.00000 -0.00004 -0.00004 -0.00007 1.03939 D20 3.14037 0.00000 -0.00002 0.00014 0.00012 3.14049 D21 -0.00318 0.00000 -0.00015 0.00009 -0.00006 -0.00323 D22 0.98767 0.00000 0.00000 0.00010 0.00010 0.98777 D23 -2.15587 0.00000 -0.00013 0.00005 -0.00008 -2.15596 D24 -0.99185 0.00000 -0.00002 0.00011 0.00009 -0.99176 D25 2.14779 0.00000 -0.00014 0.00005 -0.00009 2.14770 D26 -3.14097 0.00001 0.00010 0.00011 0.00022 -3.14076 D27 0.00046 0.00000 0.00002 0.00008 0.00011 0.00057 D28 -0.00140 0.00000 -0.00003 0.00006 0.00003 -0.00137 D29 3.14004 0.00000 -0.00011 0.00003 -0.00008 3.13996 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.339712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3328 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0914 -DE/DX = 0.0 ! ! R5 R(4,6) 1.504 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0994 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5376 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1007 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5068 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3333 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0857 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6157 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5862 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7977 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9266 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2977 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7738 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.3263 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7282 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.4525 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7326 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6107 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.8185 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3106 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0521 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.8976 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.7803 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4593 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7626 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.5967 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.9998 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.4034 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.163 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.5244 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3126 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9085 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.427 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.344 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8255 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 119.9726 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 3.236 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -119.3061 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -60.5313 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -177.268 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.19 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -55.0577 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.9586 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -177.9518 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.0741 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9096 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -56.82 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.5488 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.5325 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 59.5571 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9299 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.182 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.5894 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -123.5225 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.8288 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 123.0593 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.9644 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.0266 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0801 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013807 6.782939 0.280140 2 1 0 -4.041849 6.726550 0.630709 3 1 0 -2.594685 7.777479 0.159818 4 6 0 -2.307863 5.685678 0.007955 5 1 0 -1.278969 5.792714 -0.339890 6 6 0 -2.806844 4.273919 0.149451 7 1 0 -2.765822 3.773760 -0.828728 8 1 0 -3.859469 4.282408 0.455714 9 6 0 -1.978266 3.456124 1.153859 10 1 0 -0.917206 3.489645 0.863047 11 1 0 -2.015707 3.949461 2.135930 12 6 0 -2.382037 2.013986 1.320222 13 1 0 -1.779820 1.453669 2.036440 14 6 0 -3.375598 1.381665 0.695129 15 1 0 -3.584662 0.334000 0.888807 16 1 0 -4.017317 1.874695 -0.028931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087635 0.000000 3 H 1.085933 1.849452 0.000000 4 C 1.332825 2.116115 2.116827 0.000000 5 H 2.091565 3.073698 2.433127 1.091365 0.000000 6 C 2.520931 2.787875 3.509993 1.504017 2.209207 7 H 3.216558 3.532304 4.127502 2.136632 2.554578 8 H 2.645491 2.457176 3.728639 2.139424 3.094025 9 C 3.592134 3.902275 4.476851 2.528367 2.860062 10 H 3.947316 4.504990 4.657681 2.736361 2.623368 11 H 3.531113 3.752755 4.346718 2.761899 3.173335 12 C 4.921769 5.043675 5.882992 3.899855 4.272179 13 H 5.745297 5.907295 6.646525 4.722657 4.972435 14 C 5.429260 5.386635 6.465510 4.487404 4.992442 15 H 6.502704 6.414073 7.544326 5.571945 6.051733 16 H 5.019304 4.896552 6.074731 4.176983 4.790211 6 7 8 9 10 6 C 0.000000 7 H 1.099398 0.000000 8 H 1.096306 1.761981 0.000000 9 C 1.537584 2.156801 2.170040 0.000000 10 H 2.166804 2.521945 3.074297 1.100702 0.000000 11 H 2.162700 3.063126 2.516633 1.099658 1.743091 12 C 2.580399 2.803940 2.841816 1.506807 2.128921 13 H 3.545323 3.816309 3.850377 2.197307 2.503229 14 C 2.997729 2.901049 2.950553 2.542902 3.242757 15 H 4.083455 3.930950 3.981584 3.521138 4.132079 16 H 2.693202 2.410884 2.461073 2.838598 3.607544 11 12 13 14 15 11 H 0.000000 12 C 2.132050 0.000000 13 H 2.508888 1.090683 0.000000 14 C 3.243268 1.333318 2.085860 0.000000 15 H 4.133823 2.110635 2.414161 1.085735 0.000000 16 H 3.605235 2.124561 3.073990 1.085884 1.844770 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 2.850056 -0.294166 -0.364352 2 1 0 2.708193 -1.053562 -1.129952 3 1 0 3.859760 0.084220 -0.235626 4 6 0 1.835394 0.144593 0.380210 5 1 0 2.026623 0.909032 1.135288 6 6 0 0.409565 -0.320411 0.266847 7 1 0 0.091917 -0.756740 1.224653 8 1 0 0.338812 -1.117818 -0.482169 9 6 0 -0.553649 0.822026 -0.095397 10 1 0 -0.444105 1.636463 0.636886 11 1 0 -0.243318 1.262891 -1.053823 12 6 0 -2.011533 0.451153 -0.181965 13 1 0 -2.675646 1.277297 -0.438930 14 6 0 -2.546196 -0.753819 0.017823 15 1 0 -3.616230 -0.915322 -0.070287 16 1 0 -1.947825 -1.622712 0.274964 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4826541 1.5224151 1.4266603 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18917 -10.18786 -10.18708 -10.18595 -10.17565 Alpha occ. eigenvalues -- -10.17421 -0.81012 -0.76688 -0.70710 -0.64008 Alpha occ. eigenvalues -- -0.55505 -0.53669 -0.47434 -0.45969 -0.43061 Alpha occ. eigenvalues -- -0.42371 -0.39720 -0.35993 -0.35605 -0.33993 Alpha occ. eigenvalues -- -0.32990 -0.25354 -0.25070 Alpha virt. eigenvalues -- 0.02314 0.02641 0.10518 0.11997 0.12711 Alpha virt. eigenvalues -- 0.13804 0.15049 0.16850 0.18441 0.18976 Alpha virt. eigenvalues -- 0.19809 0.21409 0.23139 0.30283 0.30824 Alpha virt. eigenvalues -- 0.37198 0.37724 0.49208 0.50142 0.52689 Alpha virt. eigenvalues -- 0.54867 0.56077 0.57059 0.61563 0.63261 Alpha virt. eigenvalues -- 0.64933 0.66838 0.67377 0.67833 0.69836 Alpha virt. eigenvalues -- 0.70266 0.75039 0.80489 0.83304 0.83903 Alpha virt. eigenvalues -- 0.85171 0.87197 0.88172 0.89675 0.91118 Alpha virt. eigenvalues -- 0.91944 0.93712 0.96575 1.03063 1.05846 Alpha virt. eigenvalues -- 1.11556 1.15177 1.19456 1.23005 1.32679 Alpha virt. eigenvalues -- 1.35845 1.39272 1.40019 1.47017 1.49017 Alpha virt. eigenvalues -- 1.53732 1.64010 1.70283 1.75204 1.80197 Alpha virt. eigenvalues -- 1.82111 1.83684 1.86836 1.88499 1.91269 Alpha virt. eigenvalues -- 1.96334 1.99585 2.00347 2.03206 2.06587 Alpha virt. eigenvalues -- 2.09995 2.12138 2.14291 2.17166 2.19972 Alpha virt. eigenvalues -- 2.24585 2.26704 2.31310 2.32833 2.38495 Alpha virt. eigenvalues -- 2.40188 2.42159 2.44676 2.49866 2.51499 Alpha virt. eigenvalues -- 2.53697 2.55535 2.58097 2.62377 2.65446 Alpha virt. eigenvalues -- 2.67698 2.70101 2.74203 2.76829 2.80030 Alpha virt. eigenvalues -- 2.81774 2.84141 2.89729 2.90402 3.02603 Alpha virt. eigenvalues -- 3.04862 3.21860 3.26413 3.28752 3.34997 Alpha virt. eigenvalues -- 3.39610 3.43733 3.44405 3.54835 3.67081 Alpha virt. eigenvalues -- 3.67667 4.17919 4.20473 4.34844 4.44952 Alpha virt. eigenvalues -- 4.57253 4.71239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901864 0.381005 0.374017 0.676850 -0.045633 -0.038095 2 H 0.381005 0.607511 -0.045737 -0.034982 0.006300 -0.013043 3 H 0.374017 -0.045737 0.604339 -0.023487 -0.009223 0.004913 4 C 0.676850 -0.034982 -0.023487 4.751014 0.377822 0.390759 5 H -0.045633 0.006300 -0.009223 0.377822 0.640238 -0.055113 6 C -0.038095 -0.013043 0.004913 0.390759 -0.055113 4.923615 7 H 0.000926 0.000183 -0.000223 -0.034404 -0.002517 0.375877 8 H -0.007727 0.006732 0.000064 -0.037945 0.005492 0.380187 9 C -0.001196 0.000219 -0.000087 -0.041619 -0.002856 0.363588 10 H 0.000120 0.000020 0.000005 -0.002999 0.004382 -0.040420 11 H 0.001573 0.000093 -0.000052 0.000329 -0.000185 -0.038535 12 C -0.000037 -0.000008 0.000003 0.003960 0.000009 -0.037063 13 H 0.000000 0.000000 0.000000 -0.000119 0.000001 0.003956 14 C -0.000001 -0.000001 0.000000 0.000430 0.000000 -0.008334 15 H 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000064 16 H -0.000001 0.000001 0.000000 -0.000037 0.000005 0.005710 7 8 9 10 11 12 1 C 0.000926 -0.007727 -0.001196 0.000120 0.001573 -0.000037 2 H 0.000183 0.006732 0.000219 0.000020 0.000093 -0.000008 3 H -0.000223 0.000064 -0.000087 0.000005 -0.000052 0.000003 4 C -0.034404 -0.037945 -0.041619 -0.002999 0.000329 0.003960 5 H -0.002517 0.005492 -0.002856 0.004382 -0.000185 0.000009 6 C 0.375877 0.380187 0.363588 -0.040420 -0.038535 -0.037063 7 H 0.631024 -0.039738 -0.042153 -0.006176 0.006484 -0.002856 8 H -0.039738 0.625048 -0.035817 0.005952 -0.006584 -0.002165 9 C -0.042153 -0.035817 4.956610 0.372876 0.371290 0.372316 10 H -0.006176 0.005952 0.372876 0.636432 -0.040524 -0.034165 11 H 0.006484 -0.006584 0.371290 -0.040524 0.626574 -0.033570 12 C -0.002856 -0.002165 0.372316 -0.034165 -0.033570 4.765534 13 H 0.000007 -0.000001 -0.048780 -0.001853 -0.001715 0.375208 14 C 0.002123 0.001912 -0.048813 0.000971 0.000782 0.685492 15 H -0.000023 -0.000019 0.005786 -0.000157 -0.000150 -0.023545 16 H 0.001640 0.001552 -0.015198 0.000205 0.000191 -0.034256 13 14 15 16 1 C 0.000000 -0.000001 0.000000 -0.000001 2 H 0.000000 -0.000001 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000119 0.000430 -0.000007 -0.000037 5 H 0.000001 0.000000 0.000000 0.000005 6 C 0.003956 -0.008334 -0.000064 0.005710 7 H 0.000007 0.002123 -0.000023 0.001640 8 H -0.000001 0.001912 -0.000019 0.001552 9 C -0.048780 -0.048813 0.005786 -0.015198 10 H -0.001853 0.000971 -0.000157 0.000205 11 H -0.001715 0.000782 -0.000150 0.000191 12 C 0.375208 0.685492 -0.023545 -0.034256 13 H 0.641427 -0.046220 -0.009890 0.006260 14 C -0.046220 4.897242 0.374051 0.381295 15 H -0.009890 0.374051 0.607212 -0.046040 16 H 0.006260 0.381295 -0.046040 0.604796 Mulliken charges: 1 1 C -0.243665 2 H 0.091707 3 H 0.095469 4 C -0.025564 5 H 0.081280 6 C -0.217937 7 H 0.109826 8 H 0.103058 9 C -0.206166 10 H 0.105331 11 H 0.114000 12 C -0.034856 13 H 0.081720 14 C -0.240928 15 H 0.092846 16 H 0.093879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056489 4 C 0.055716 6 C -0.005053 9 C 0.013166 12 C 0.046864 14 C -0.054203 Electronic spatial extent (au): = 860.9957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0415 Y= 0.3140 Z= 0.0641 Tot= 0.3232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0221 YY= -37.1775 ZZ= -39.1531 XY= 0.0556 XZ= 0.0972 YZ= 0.6713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0955 YY= 0.9400 ZZ= -1.0355 XY= 0.0556 XZ= 0.0972 YZ= 0.6713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5876 YYY= 0.3697 ZZZ= 0.5972 XYY= -3.0892 XXY= 2.1294 XXZ= -2.6008 XZZ= 2.8321 YZZ= 0.6419 YYZ= -0.0015 XYZ= 4.1759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -904.3518 YYYY= -148.4892 ZZZZ= -80.0931 XXXY= 9.9446 XXXZ= 1.0267 YYYX= -0.5517 YYYZ= 1.1335 ZZZX= -0.1935 ZZZY= 0.8854 XXYY= -183.6457 XXZZ= -184.4282 YYZZ= -36.7382 XXYZ= 4.8312 YYXZ= -0.8339 ZZXY= -1.9207 N-N= 2.140249973465D+02 E-N=-9.700721029018D+02 KE= 2.322496780519D+02 1\1\GINC-CX1-1-10-3\FOpt\RB3LYP\6-31G(d,p)\C6H10\SCAN-USER-1\19-Oct-20 15\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine \\Title Card Required\\0,1\C,-3.0138067018,6.7829387275,0.2801401846\H ,-4.0418494519,6.7265499258,0.6307089998\H,-2.594685415,7.7774785579,0 .1598175243\C,-2.3078634784,5.6856781212,0.0079551554\H,-1.2789687316, 5.7927140303,-0.3398902656\C,-2.806843959,4.2739186847,0.1494511356\H, -2.7658220321,3.7737598453,-0.8287280658\H,-3.859468578,4.2824079728,0 .4557136795\C,-1.9782662885,3.4561239616,1.1538591145\H,-0.9172057016, 3.4896446269,0.8630469882\H,-2.0157066805,3.9494606567,2.1359304503\C, -2.382036592,2.0139863499,1.3202219636\H,-1.7798196961,1.4536686708,2. 0364404241\C,-3.3755984441,1.3816648756,0.695128845\H,-3.5846615769,0. 3340002332,0.8888069679\H,-4.0173167224,1.8746950697,-0.0289314416\\Ve rsion=ES64L-G09RevD.01\State=1-A\HF=-234.6260059\RMSD=2.915e-09\RMSF=5 .042e-06\Dipole=0.1210308,-0.0128481,0.0367523\Quadrupole=0.8014307,0. 0202216,-0.8216523,0.1055346,0.2893606,-0.2130096\PG=C01 [X(C6H10)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 11 minutes 49.4 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 19 17:13:25 2015.