Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81130/Gau-605.inp" -scrdir="/home/scan-user-1/run/81130/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 606. 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 21-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5467555.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- 1,5-hexadiene optimisation anti ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.07554 -0.14388 0. H -2.71887 0.36051 0.87365 H -2.71887 0.36051 -0.87365 C -2.56222 -1.59582 0. H -2.9189 -2.10022 -0.87365 C -1.02222 -1.59584 0. H -0.66555 -1.09161 -0.87375 H -0.66555 -1.09126 0.87355 C -0.50891 -3.04777 0.00028 H -0.86604 -3.55265 -0.8729 H -0.86504 -3.55174 0.8744 C 1.03109 -3.04767 -0.0006 H 1.10286 -4.0201 -0.4412 C 1.82989 -3.02029 1.31575 H 1.75859 -2.04769 1.75605 H 2.85623 -3.24651 1.1149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(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) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.479 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4679 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4667 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 93.8561 estimate D2E/DX2 ! ! A20 A(9,12,14) 121.2122 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 59.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0112 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.9888 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.9888 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 59.9888 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 179.9888 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0113 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.9632 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0396 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9652 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0368 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9604 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.9652 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9632 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 59.9604 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0348 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -155.6047 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 88.8342 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -35.5979 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -151.159 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 84.4021 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -31.159 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -72.7178 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 167.2822 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9672 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 59.9672 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075539 -0.143885 0.000000 2 1 0 -2.718867 0.360513 0.873652 3 1 0 -2.718867 0.360513 -0.873652 4 6 0 -2.562224 -1.595817 0.000000 5 1 0 -2.918899 -2.100216 -0.873650 6 6 0 -1.022224 -1.595835 -0.000003 7 1 0 -0.665553 -1.091608 -0.873755 8 1 0 -0.665549 -1.091265 0.873548 9 6 0 -0.508908 -3.047767 0.000281 10 1 0 -0.866044 -3.552646 -0.872903 11 1 0 -0.865039 -3.551741 0.874399 12 6 0 1.031092 -3.047665 -0.000604 13 1 0 1.102861 -4.020098 -0.441197 14 6 0 1.829888 -3.020290 1.315746 15 1 0 1.758589 -2.047691 1.756050 16 1 0 2.856233 -3.246513 1.114902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 C 2.514809 2.732978 2.732976 1.540000 2.148263 7 H 2.733068 3.062382 2.514906 2.148263 2.468776 8 H 2.732886 2.514711 3.062104 2.148263 3.024611 9 C 3.875581 4.154885 4.155003 2.514809 2.733069 10 H 4.154935 4.668643 4.329639 2.732795 2.514710 11 H 4.155042 4.329251 4.668843 2.733249 3.062832 12 C 5.029549 5.142197 5.141992 3.875536 4.154792 13 H 5.716530 5.960217 5.829441 4.416406 4.477446 14 C 5.836789 5.684756 6.075727 4.801141 5.309516 15 H 5.484249 5.160008 5.723844 4.685864 5.366281 16 H 6.786401 6.644590 6.931574 5.772996 6.214538 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 2.148361 2.469191 3.024680 1.070000 0.000000 11 H 2.148221 3.024581 2.468551 1.070000 1.747303 12 C 2.514740 2.732610 2.733173 1.540000 2.148263 13 H 3.253873 3.448253 3.665228 1.933425 2.069171 14 C 3.448885 3.839395 3.184946 2.683499 3.513066 15 H 3.319762 3.702220 2.751365 3.037173 4.008114 16 H 4.360066 4.582723 4.135976 3.550501 4.230890 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.413045 1.070000 0.000000 14 C 2.782060 1.540000 2.148263 0.000000 15 H 3.150063 2.148263 3.024610 1.070000 0.000000 16 H 3.741507 2.148263 2.468642 1.070000 1.747303 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 -3.023861 -0.523880 0.014446 2 1 0 -2.831785 -1.516041 -0.337154 3 1 0 -3.113776 -0.534462 1.080609 4 6 0 -1.860821 0.399445 -0.393485 5 1 0 -2.052899 1.391607 -0.041887 6 6 0 -0.550745 -0.120430 0.227024 7 1 0 -0.640592 -0.130826 1.293194 8 1 0 -0.358769 -1.112665 -0.124421 9 6 0 0.612341 0.802735 -0.181139 10 1 0 0.420187 1.795154 0.169693 11 1 0 0.702580 0.812553 -1.247282 12 6 0 1.922215 0.283265 0.440136 13 1 0 2.398647 1.241008 0.414815 14 6 0 2.800491 -0.746560 -0.294500 15 1 0 2.324329 -1.704425 -0.268684 16 1 0 3.754356 -0.809357 0.186226 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8205782 1.4127419 1.3219723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.2739918676 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722645. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.392838777 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0027 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20621 -11.19969 -11.19691 -11.18791 -11.18339 Alpha occ. eigenvalues -- -11.17239 -1.09871 -1.02694 -0.95283 -0.87671 Alpha occ. eigenvalues -- -0.77705 -0.76072 -0.65447 -0.61797 -0.58081 Alpha occ. eigenvalues -- -0.55568 -0.54445 -0.53079 -0.49517 -0.48374 Alpha occ. eigenvalues -- -0.43959 -0.34743 -0.28073 Alpha virt. eigenvalues -- 0.03693 0.07781 0.26052 0.28333 0.29198 Alpha virt. eigenvalues -- 0.33037 0.33611 0.35006 0.35784 0.36756 Alpha virt. eigenvalues -- 0.38728 0.39733 0.41613 0.42598 0.46523 Alpha virt. eigenvalues -- 0.47773 0.50988 0.86689 0.92870 0.93378 Alpha virt. eigenvalues -- 0.94812 0.98561 0.99403 1.01101 1.02204 Alpha virt. eigenvalues -- 1.03285 1.05346 1.05759 1.07855 1.08228 Alpha virt. eigenvalues -- 1.12200 1.17735 1.24613 1.28953 1.31520 Alpha virt. eigenvalues -- 1.33454 1.36184 1.38866 1.39883 1.40825 Alpha virt. eigenvalues -- 1.43281 1.44735 1.45986 1.46445 1.57016 Alpha virt. eigenvalues -- 1.82150 1.88822 2.11661 2.16398 2.28886 Alpha virt. eigenvalues -- 2.60259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449035 0.371473 0.351549 0.420129 -0.053269 -0.094246 2 H 0.371473 0.535710 -0.043438 -0.062528 0.003762 -0.001701 3 H 0.351549 -0.043438 0.500475 -0.054798 -0.001991 0.009322 4 C 0.420129 -0.062528 -0.054798 5.537477 0.371309 0.224549 5 H -0.053269 0.003762 -0.001991 0.371309 0.533147 -0.066532 6 C -0.094246 -0.001701 0.009322 0.224549 -0.066532 5.557609 7 H -0.016373 -0.000461 0.001647 -0.046988 -0.001334 0.405135 8 H 0.003644 0.003554 -0.000194 -0.047131 0.003591 0.371282 9 C 0.006499 0.000030 -0.000402 -0.082423 0.000728 0.173145 10 H -0.000003 0.000002 0.000002 -0.001184 0.002634 -0.047336 11 H -0.000129 -0.000004 0.000002 0.001409 -0.000039 -0.036549 12 C -0.000153 -0.000002 0.000012 0.004661 -0.000145 -0.083417 13 H 0.000002 0.000000 0.000000 -0.000196 0.000004 0.006784 14 C 0.000001 0.000000 0.000000 -0.000098 0.000000 0.001544 15 H 0.000001 0.000000 0.000000 -0.000021 0.000000 0.001127 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000064 7 8 9 10 11 12 1 C -0.016373 0.003644 0.006499 -0.000003 -0.000129 -0.000153 2 H -0.000461 0.003554 0.000030 0.000002 -0.000004 -0.000002 3 H 0.001647 -0.000194 -0.000402 0.000002 0.000002 0.000012 4 C -0.046988 -0.047131 -0.082423 -0.001184 0.001409 0.004661 5 H -0.001334 0.003591 0.000728 0.002634 -0.000039 -0.000145 6 C 0.405135 0.371282 0.173145 -0.047336 -0.036549 -0.083417 7 H 0.497557 -0.025827 -0.060890 -0.001708 0.002936 0.004254 8 H -0.025827 0.491897 -0.034168 0.003042 -0.001971 -0.004217 9 C -0.060890 -0.034168 5.626086 0.394913 0.383537 0.219906 10 H -0.001708 0.003042 0.394913 0.505196 -0.024672 -0.047341 11 H 0.002936 -0.001971 0.383537 -0.024672 0.447408 -0.033443 12 C 0.004254 -0.004217 0.219906 -0.047341 -0.033443 5.453268 13 H -0.000092 0.000050 -0.094955 -0.006918 0.002821 0.374399 14 C 0.000157 0.000991 -0.064889 0.002814 -0.007434 0.451683 15 H 0.000016 0.000575 -0.001903 -0.000054 0.000348 -0.055291 16 H -0.000001 -0.000011 0.002842 -0.000046 0.000026 -0.046136 13 14 15 16 1 C 0.000002 0.000001 0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000196 -0.000098 -0.000021 0.000001 5 H 0.000004 0.000000 0.000000 0.000000 6 C 0.006784 0.001544 0.001127 -0.000064 7 H -0.000092 0.000157 0.000016 -0.000001 8 H 0.000050 0.000991 0.000575 -0.000011 9 C -0.094955 -0.064889 -0.001903 0.002842 10 H -0.006918 0.002814 -0.000054 -0.000046 11 H 0.002821 -0.007434 0.000348 0.000026 12 C 0.374399 0.451683 -0.055291 -0.046136 13 H 0.550461 -0.050416 0.003595 -0.003696 14 C -0.050416 5.349611 0.364938 0.369967 15 H 0.003595 0.364938 0.516549 -0.039049 16 H -0.003696 0.369967 -0.039049 0.498389 Mulliken charges: 1 1 C -0.438160 2 H 0.193604 3 H 0.237815 4 C -0.264166 5 H 0.208136 6 C -0.420651 7 H 0.241974 8 H 0.234893 9 C -0.468057 10 H 0.220658 11 H 0.265755 12 C -0.238038 13 H 0.218158 14 C -0.418869 15 H 0.209169 16 H 0.217778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006741 4 C -0.056029 6 C 0.056216 9 C 0.018357 12 C -0.019880 14 C 0.008077 Electronic spatial extent (au): = 915.9702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0575 Y= -0.0560 Z= 1.2187 Tot= 1.6145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6833 YY= -37.2717 ZZ= -41.3086 XY= -0.0088 XZ= -2.7146 YZ= 0.2788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9288 YY= 4.4828 ZZ= 0.4460 XY= -0.0088 XZ= -2.7146 YZ= 0.2788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.7606 YYY= 0.0420 ZZZ= 3.0495 XYY= 2.2440 XXY= -3.6284 XXZ= 11.3867 XZZ= -3.2801 YZZ= 0.0787 YYZ= 0.3744 XYZ= 0.1259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1183.6790 YYYY= -150.5084 ZZZZ= -78.2269 XXXY= -15.6191 XXXZ= -13.0401 YYYX= 0.0184 YYYZ= 2.6600 ZZZX= -11.4008 ZZZY= -1.5874 XXYY= -196.5636 XXZZ= -205.1889 YYZZ= -40.8547 XXYZ= -1.6595 YYXZ= -1.0517 ZZXY= 3.6553 N-N= 2.082739918676D+02 E-N=-9.537668973405D+02 KE= 2.307738191575D+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 0.079323856 -0.112788678 0.031638604 2 1 0.002776264 0.007615866 0.007042885 3 1 -0.052394223 0.009274279 -0.027784874 4 6 -0.036466457 0.140795947 -0.054978510 5 1 -0.005325515 -0.009424714 -0.005504068 6 6 -0.016890444 -0.044658022 0.053974436 7 1 -0.002719397 0.005012695 -0.008040845 8 1 0.008375169 0.006336296 0.006031198 9 6 0.009738918 0.061020314 0.000125527 10 1 -0.002915009 -0.003725761 -0.007137572 11 1 -0.001045225 -0.004668037 0.005230258 12 6 0.009395829 -0.090241151 0.131152161 13 1 0.045884420 -0.002448524 -0.026846769 14 6 -0.036591077 0.059720366 -0.148141233 15 1 -0.009404419 -0.001710269 0.030377368 16 1 0.008257310 -0.020110608 0.012861435 ------------------------------------------------------------------- Cartesian Forces: Max 0.148141233 RMS 0.048777401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108568739 RMS 0.026776799 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 0.00237 0.00237 Eigenvalues --- 0.02790 0.02957 0.04356 0.04357 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11886 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.24016 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.58847520D-01 EMin= 2.36824081D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.08470821 RMS(Int)= 0.00739824 Iteration 2 RMS(Cart)= 0.00657849 RMS(Int)= 0.00182188 Iteration 3 RMS(Cart)= 0.00006350 RMS(Int)= 0.00182099 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00182099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01027 0.00000 0.01110 0.01110 2.03311 R2 2.02201 0.00959 0.00000 0.01037 0.01037 2.03238 R3 2.91018 -0.10032 0.00000 -0.12974 -0.12974 2.78044 R4 2.02201 0.01071 0.00000 0.01158 0.01158 2.03359 R5 2.91018 0.01209 0.00000 0.01563 0.01563 2.92581 R6 2.02201 0.00802 0.00000 0.00867 0.00867 2.03068 R7 2.02201 0.01070 0.00000 0.01157 0.01157 2.03358 R8 2.91018 0.00981 0.00000 0.01269 0.01269 2.92287 R9 2.02201 0.00856 0.00000 0.00925 0.00925 2.03126 R10 2.02201 0.00682 0.00000 0.00737 0.00737 2.02938 R11 2.91018 0.01754 0.00000 0.02268 0.02268 2.93286 R12 2.02201 0.01636 0.00000 0.01769 0.01769 2.03969 R13 2.91018 -0.10857 0.00000 -0.14042 -0.14042 2.76976 R14 2.02201 0.01157 0.00000 0.01251 0.01251 2.03452 R15 2.02201 0.00976 0.00000 0.01055 0.01055 2.03256 A1 1.91063 0.00627 0.00000 0.03447 0.02855 1.93918 A2 1.91063 0.00921 0.00000 0.02818 0.02440 1.93503 A3 1.91063 0.05248 0.00000 0.10612 0.10254 2.01317 A4 1.91063 -0.01825 0.00000 -0.01374 -0.01857 1.89207 A5 1.91063 0.06540 0.00000 0.10339 0.10079 2.01142 A6 1.91063 0.00763 0.00000 0.03892 0.03666 1.94729 A7 1.91063 -0.01249 0.00000 -0.02352 -0.02350 1.88713 A8 1.91063 -0.00115 0.00000 0.00308 0.00298 1.91362 A9 1.91063 0.02140 0.00000 0.03351 0.03350 1.94413 A10 1.91063 0.00209 0.00000 -0.00037 -0.00044 1.91019 A11 1.91063 -0.00283 0.00000 -0.00364 -0.00347 1.90717 A12 1.91063 -0.00702 0.00000 -0.00906 -0.00925 1.90138 A13 1.91077 -0.00556 0.00000 -0.00723 -0.00722 1.90355 A14 1.91058 -0.00594 0.00000 -0.00828 -0.00825 1.90232 A15 1.91055 0.02345 0.00000 0.03654 0.03656 1.94712 A16 1.91063 0.00293 0.00000 0.00121 0.00107 1.91171 A17 1.91063 -0.00725 0.00000 -0.01058 -0.01063 1.90000 A18 1.91063 -0.00762 0.00000 -0.01165 -0.01168 1.89896 A19 1.63810 0.04179 0.00000 0.10277 0.10124 1.73934 A20 2.11555 0.01194 0.00000 0.02593 0.02465 2.14020 A21 1.91063 -0.01098 0.00000 -0.00558 -0.00928 1.90135 A22 1.91063 0.03749 0.00000 0.07777 0.07436 1.98499 A23 1.91063 0.02562 0.00000 0.05639 0.05293 1.96356 A24 1.91063 0.00121 0.00000 0.02265 0.01706 1.92769 D1 3.14159 -0.01565 0.00000 -0.02024 -0.02194 3.11965 D2 -1.04720 0.02257 0.00000 0.08232 0.07976 -0.96744 D3 -1.04720 0.02980 0.00000 0.10423 0.10678 -0.94042 D4 1.04720 0.06802 0.00000 0.20678 0.20849 1.25568 D5 -1.04739 -0.00902 0.00000 -0.03179 -0.03325 -1.08064 D6 1.04700 -0.01481 0.00000 -0.04476 -0.04617 1.00083 D7 3.14140 -0.01101 0.00000 -0.03345 -0.03464 3.10676 D8 1.04700 0.01335 0.00000 0.03852 0.03976 1.08676 D9 3.14140 0.00756 0.00000 0.02555 0.02684 -3.11495 D10 -1.04739 0.01137 0.00000 0.03686 0.03837 -1.00902 D11 1.04655 -0.00597 0.00000 -0.01535 -0.01532 1.03124 D12 -1.04789 -0.00251 0.00000 -0.00732 -0.00731 -1.05519 D13 3.14099 -0.00389 0.00000 -0.01035 -0.01032 3.13067 D14 -1.04784 -0.00205 0.00000 -0.00483 -0.00484 -1.05268 D15 3.14090 0.00142 0.00000 0.00319 0.00317 -3.13911 D16 1.04659 0.00003 0.00000 0.00016 0.00016 1.04675 D17 3.14095 0.00142 0.00000 0.00339 0.00338 -3.13886 D18 1.04651 0.00488 0.00000 0.01142 0.01139 1.05790 D19 -1.04780 0.00350 0.00000 0.00839 0.00838 -1.03942 D20 -2.71581 0.00854 0.00000 0.03187 0.03302 -2.68279 D21 1.55045 -0.01178 0.00000 -0.04309 -0.04426 1.50619 D22 -0.62130 0.01164 0.00000 0.03891 0.04002 -0.58128 D23 -2.63822 -0.00867 0.00000 -0.03605 -0.03726 -2.67548 D24 1.47309 0.00612 0.00000 0.02678 0.02800 1.50109 D25 -0.54383 -0.01420 0.00000 -0.04818 -0.04928 -0.59311 D26 -1.26916 0.04814 0.00000 0.13293 0.13445 -1.13471 D27 2.91963 0.00801 0.00000 0.02303 0.02050 2.94013 D28 3.14102 -0.00452 0.00000 -0.01062 -0.00809 3.13293 D29 1.04663 -0.04465 0.00000 -0.12051 -0.12204 0.92459 Item Value Threshold Converged? Maximum Force 0.108569 0.000450 NO RMS Force 0.026777 0.000300 NO Maximum Displacement 0.523768 0.001800 NO RMS Displacement 0.084797 0.001200 NO Predicted change in Energy=-8.097647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112278 -0.162075 -0.000720 2 1 0 -2.753299 0.388872 0.850806 3 1 0 -2.996033 0.405919 -0.906560 4 6 0 -2.538317 -1.516565 -0.028554 5 1 0 -2.939341 -2.038125 -0.880146 6 6 0 -0.991583 -1.579061 0.000683 7 1 0 -0.620416 -1.086211 -0.879133 8 1 0 -0.625567 -1.072227 0.876580 9 6 0 -0.486297 -3.040806 0.018545 10 1 0 -0.848540 -3.548239 -0.857065 11 1 0 -0.861701 -3.529685 0.897939 12 6 0 1.064183 -3.108202 0.032107 13 1 0 1.207487 -4.073547 -0.428968 14 6 0 1.846802 -3.051400 1.270065 15 1 0 1.765909 -2.112752 1.791130 16 1 0 2.879943 -3.307907 1.116105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 H 1.075489 1.774132 0.000000 4 C 1.471343 2.109545 2.162485 0.000000 5 H 2.079149 2.986825 2.444844 1.076129 0.000000 6 C 2.550529 2.774728 2.963284 1.548272 2.186403 7 H 2.799109 3.117330 2.805487 2.141736 2.506702 8 H 2.789582 2.581225 3.314153 2.162248 3.061469 9 C 3.896568 4.194597 4.362855 2.556622 2.798292 10 H 4.162204 4.695293 4.499949 2.769382 2.579230 11 H 4.148914 4.351489 4.827066 2.778864 3.114952 12 C 5.111122 5.241466 5.451191 3.938908 4.243286 13 H 5.843233 6.102362 6.161435 4.552970 4.641410 14 C 5.878399 5.759530 6.335913 4.824044 5.343903 15 H 5.550908 5.250293 6.024726 4.710950 5.411161 16 H 6.859320 6.743143 7.239528 5.820369 6.281833 6 7 8 9 10 6 C 0.000000 7 H 1.074590 0.000000 8 H 1.076124 1.755776 0.000000 9 C 1.546716 2.155053 2.151958 0.000000 10 H 2.152639 2.472673 3.030821 1.074895 0.000000 11 H 2.151016 3.030968 2.468869 1.073902 1.755151 12 C 2.562310 2.785081 2.777333 1.552004 2.154708 13 H 3.353053 3.531013 3.751327 2.033648 2.164823 14 C 3.440282 3.816829 3.191326 2.647597 3.469351 15 H 3.330809 3.725405 2.763738 3.012603 3.988597 16 H 4.384266 4.601024 4.164641 3.550712 4.225250 11 12 13 14 15 11 H 0.000000 12 C 2.153217 0.000000 13 H 2.517539 1.079359 0.000000 14 C 2.775468 1.465695 2.083320 0.000000 15 H 3.116059 2.139510 3.014198 1.076621 0.000000 16 H 3.754554 2.124127 2.402199 1.075583 1.767803 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 -3.057853 -0.474640 -0.011829 2 1 0 -2.897195 -1.496510 -0.307590 3 1 0 -3.391192 -0.414726 1.008941 4 6 0 -1.889835 0.356640 -0.342821 5 1 0 -2.101017 1.370829 -0.051486 6 6 0 -0.542791 -0.134678 0.241324 7 1 0 -0.617902 -0.119677 1.313181 8 1 0 -0.349947 -1.140116 -0.090262 9 6 0 0.628628 0.773264 -0.201109 10 1 0 0.439332 1.777711 0.131536 11 1 0 0.698071 0.756976 -1.272640 12 6 0 1.978834 0.293366 0.395009 13 1 0 2.515853 1.229608 0.403752 14 6 0 2.810279 -0.725946 -0.251492 15 1 0 2.349217 -1.697903 -0.294318 16 1 0 3.791207 -0.794229 0.184394 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6324647 1.3761498 1.2935324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.0532535090 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009379 -0.000002 0.001848 Ang= 1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722505. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.475930219 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0031 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 0.087672196 -0.083875116 0.030162138 2 1 0.002720863 0.008677259 0.000649754 3 1 -0.053317192 -0.003053664 -0.012004946 4 6 -0.037093890 0.116385309 -0.060131869 5 1 0.003786120 -0.010719224 -0.003404780 6 6 -0.015876429 -0.036940749 0.048984191 7 1 -0.003537568 0.003834486 -0.004825774 8 1 0.005187939 0.005334470 0.002265484 9 6 0.012873608 0.046947536 -0.002653630 10 1 -0.001746657 -0.002845621 -0.003582619 11 1 -0.000971768 -0.004148732 0.002702246 12 6 0.003316329 -0.084438242 0.114665677 13 1 0.029681310 0.007931567 -0.023901958 14 6 -0.023610143 0.063313156 -0.123967414 15 1 -0.010140841 -0.008319892 0.023222684 16 1 0.001056122 -0.018082544 0.011820816 ------------------------------------------------------------------- Cartesian Forces: Max 0.123967414 RMS 0.042539050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091134367 RMS 0.021716922 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.31D-02 DEPred=-8.10D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3378D+00 Trust test= 1.03D+00 RLast= 4.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.589 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13618202 RMS(Int)= 0.03434423 Iteration 2 RMS(Cart)= 0.03847386 RMS(Int)= 0.01068918 Iteration 3 RMS(Cart)= 0.00279902 RMS(Int)= 0.01041973 Iteration 4 RMS(Cart)= 0.00004488 RMS(Int)= 0.01041966 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.01041966 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01041966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00587 0.02220 0.00000 0.02220 2.05531 R2 2.03238 0.00274 0.02074 0.00000 0.02074 2.05312 R3 2.78044 -0.08614 -0.25949 0.00000 -0.25949 2.52095 R4 2.03359 0.00648 0.02316 0.00000 0.02316 2.05675 R5 2.92581 -0.00181 0.03126 0.00000 0.03126 2.95707 R6 2.03068 0.00449 0.01735 0.00000 0.01735 2.04803 R7 2.03358 0.00612 0.02315 0.00000 0.02315 2.05673 R8 2.92287 0.00306 0.02538 0.00000 0.02538 2.94825 R9 2.03126 0.00485 0.01850 0.00000 0.01850 2.04976 R10 2.02938 0.00444 0.01475 0.00000 0.01475 2.04413 R11 2.93286 0.00204 0.04537 0.00000 0.04537 2.97823 R12 2.03969 0.00706 0.03537 0.00000 0.03537 2.07507 R13 2.76976 -0.09113 -0.28083 0.00000 -0.28083 2.48893 R14 2.03452 0.00475 0.02502 0.00000 0.02502 2.05954 R15 2.03256 0.00363 0.02110 0.00000 0.02110 2.05366 A1 1.93918 0.00066 0.05710 0.00000 0.02463 1.96382 A2 1.93503 0.01097 0.04880 0.00000 0.02125 1.95628 A3 2.01317 0.03771 0.20507 0.00000 0.17918 2.19235 A4 1.89207 -0.00945 -0.03713 0.00000 -0.06170 1.83037 A5 2.01142 0.04667 0.20158 0.00000 0.18523 2.19666 A6 1.94729 0.00010 0.07332 0.00000 0.05945 2.00674 A7 1.88713 -0.00908 -0.04700 0.00000 -0.04681 1.84032 A8 1.91362 -0.00016 0.00597 0.00000 0.00538 1.91900 A9 1.94413 0.01173 0.06700 0.00000 0.06688 2.01101 A10 1.91019 0.00047 -0.00089 0.00000 -0.00132 1.90887 A11 1.90717 0.00006 -0.00694 0.00000 -0.00593 1.90123 A12 1.90138 -0.00314 -0.01851 0.00000 -0.01964 1.88174 A13 1.90355 -0.00206 -0.01445 0.00000 -0.01444 1.88911 A14 1.90232 -0.00215 -0.01651 0.00000 -0.01634 1.88598 A15 1.94712 0.01108 0.07313 0.00000 0.07326 2.02038 A16 1.91171 0.00062 0.00215 0.00000 0.00136 1.91307 A17 1.90000 -0.00374 -0.02127 0.00000 -0.02159 1.87841 A18 1.89896 -0.00383 -0.02335 0.00000 -0.02349 1.87546 A19 1.73934 0.02671 0.20247 0.00000 0.19391 1.93325 A20 2.14020 0.00709 0.04930 0.00000 0.03795 2.17815 A21 1.90135 -0.00303 -0.01856 0.00000 -0.03923 1.86212 A22 1.98499 0.02679 0.14871 0.00000 0.12526 2.11025 A23 1.96356 0.01880 0.10586 0.00000 0.08195 2.04551 A24 1.92769 0.00032 0.03412 0.00000 0.00467 1.93236 D1 3.11965 -0.00904 -0.04388 0.00000 -0.04741 3.07224 D2 -0.96744 0.01838 0.15952 0.00000 0.14713 -0.82031 D3 -0.94042 0.03334 0.21357 0.00000 0.22596 -0.71445 D4 1.25568 0.06076 0.41697 0.00000 0.42050 1.67618 D5 -1.08064 -0.01075 -0.06650 0.00000 -0.07387 -1.15451 D6 1.00083 -0.01565 -0.09234 0.00000 -0.09941 0.90143 D7 3.10676 -0.01209 -0.06928 0.00000 -0.07502 3.03173 D8 1.08676 0.01371 0.07953 0.00000 0.08561 1.17237 D9 -3.11495 0.00881 0.05368 0.00000 0.06007 -3.05488 D10 -1.00902 0.01236 0.07675 0.00000 0.08445 -0.92457 D11 1.03124 -0.00420 -0.03064 0.00000 -0.03046 1.00078 D12 -1.05519 -0.00246 -0.01461 0.00000 -0.01449 -1.06968 D13 3.13067 -0.00322 -0.02064 0.00000 -0.02043 3.11023 D14 -1.05268 -0.00027 -0.00968 0.00000 -0.00974 -1.06242 D15 -3.13911 0.00147 0.00634 0.00000 0.00624 -3.13288 D16 1.04675 0.00070 0.00032 0.00000 0.00029 1.04704 D17 -3.13886 0.00099 0.00676 0.00000 0.00666 -3.13219 D18 1.05790 0.00273 0.02279 0.00000 0.02264 1.08054 D19 -1.03942 0.00197 0.01676 0.00000 0.01669 -1.02274 D20 -2.68279 0.01007 0.06604 0.00000 0.07273 -2.61006 D21 1.50619 -0.01233 -0.08852 0.00000 -0.09527 1.41092 D22 -0.58128 0.01200 0.08004 0.00000 0.08643 -0.49485 D23 -2.67548 -0.01039 -0.07452 0.00000 -0.08157 -2.75706 D24 1.50109 0.00834 0.05599 0.00000 0.06308 1.56417 D25 -0.59311 -0.01406 -0.09857 0.00000 -0.10492 -0.69803 D26 -1.13471 0.04049 0.26890 0.00000 0.27151 -0.86321 D27 2.94013 0.00145 0.04100 0.00000 0.02831 2.96843 D28 3.13293 0.00166 -0.01617 0.00000 -0.00348 3.12946 D29 0.92459 -0.03738 -0.24407 0.00000 -0.24668 0.67791 Item Value Threshold Converged? Maximum Force 0.091134 0.000450 NO RMS Force 0.021717 0.000300 NO Maximum Displacement 0.914412 0.001800 NO RMS Displacement 0.151262 0.001200 NO Predicted change in Energy=-1.155707D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147264 -0.195045 -0.031355 2 1 0 -2.801088 0.428285 0.789950 3 1 0 -3.479919 0.388679 -0.885180 4 6 0 -2.491457 -1.355185 -0.091545 5 1 0 -2.973557 -1.907187 -0.896195 6 6 0 -0.939727 -1.536673 -0.002972 7 1 0 -0.542821 -1.066732 -0.895260 8 1 0 -0.555439 -1.023631 0.876610 9 6 0 -0.445425 -3.015389 0.052935 10 1 0 -0.816847 -3.530944 -0.826151 11 1 0 -0.856355 -3.472897 0.942829 12 6 0 1.117385 -3.213920 0.097868 13 1 0 1.404317 -4.155923 -0.388009 14 6 0 1.857880 -3.106459 1.181764 15 1 0 1.767862 -2.240757 1.837705 16 1 0 2.893404 -3.428234 1.109818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087622 0.000000 3 H 1.086466 1.807883 0.000000 4 C 1.334029 2.013373 2.155916 0.000000 5 H 1.926020 2.885699 2.351069 1.088387 0.000000 6 C 2.583407 2.820363 3.307241 1.564816 2.252019 7 H 2.879114 3.189793 3.277937 2.127521 2.571933 8 H 2.868539 2.675539 3.694740 2.189845 3.125828 9 C 3.906582 4.236889 4.655737 2.638825 2.918974 10 H 4.146175 4.714285 4.739080 2.842163 2.700535 11 H 4.116019 4.361717 5.013628 2.868482 3.211853 12 C 5.226619 5.394355 5.922863 4.063806 4.408120 13 H 6.044225 6.331507 6.690018 4.807190 4.947812 14 C 5.916035 5.861222 6.706739 4.858499 5.394344 15 H 5.642410 5.394152 6.470490 4.758996 5.483295 16 H 6.945896 6.884932 7.692079 5.893856 6.384269 6 7 8 9 10 6 C 0.000000 7 H 1.083769 0.000000 8 H 1.088373 1.772439 0.000000 9 C 1.560148 2.169291 2.158158 0.000000 10 H 2.160981 2.480364 3.042096 1.084686 0.000000 11 H 2.156491 3.044093 2.468570 1.081705 1.770372 12 C 2.656132 2.890157 2.863940 1.576011 2.166926 13 H 3.535996 3.686699 3.905273 2.217385 2.348646 14 C 3.419713 3.773311 3.202406 2.566664 3.371361 15 H 3.348860 3.766522 2.793354 2.946879 3.929558 16 H 4.416922 4.626518 4.210822 3.526361 4.186225 11 12 13 14 15 11 H 0.000000 12 C 2.162562 0.000000 13 H 2.710773 1.098078 0.000000 14 C 2.749261 1.317084 1.941978 0.000000 15 H 3.034054 2.096950 2.958686 1.089864 0.000000 16 H 3.753741 2.055289 2.233919 1.086750 1.790745 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 -3.091853 -0.384464 -0.045609 2 1 0 -2.993267 -1.444964 -0.265927 3 1 0 -3.809042 -0.189011 0.746760 4 6 0 -1.949465 0.276507 -0.239770 5 1 0 -2.196615 1.320805 -0.058262 6 6 0 -0.536804 -0.165987 0.267416 7 1 0 -0.587785 -0.110074 1.348540 8 1 0 -0.339848 -1.193659 -0.032007 9 6 0 0.653102 0.712320 -0.229335 10 1 0 0.468344 1.737199 0.074030 11 1 0 0.685478 0.653489 -1.308953 12 6 0 2.076985 0.304542 0.309262 13 1 0 2.728835 1.184384 0.391380 14 6 0 2.815766 -0.669117 -0.181556 15 1 0 2.395931 -1.660974 -0.348173 16 1 0 3.841581 -0.740000 0.170160 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5169237 1.3233652 1.2545952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.8826358377 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.014262 -0.000418 0.002312 Ang= 1.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722377. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.575317108 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0024 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 0.059135527 0.029016033 0.041921551 2 1 -0.001666747 0.012459976 -0.008386775 3 1 -0.037282326 -0.023535576 0.010443720 4 6 -0.014861143 0.006588953 -0.075089007 5 1 0.020791789 -0.017712997 -0.002123296 6 6 -0.009974465 -0.016481692 0.038087563 7 1 -0.003167040 0.001196977 0.001519983 8 1 -0.000100450 0.003343598 -0.004698345 9 6 0.011206444 0.020615519 -0.009627930 10 1 -0.000585152 -0.001045340 0.003242241 11 1 -0.000004538 -0.003153936 -0.002185214 12 6 -0.045816415 -0.077926665 0.021488163 13 1 -0.002097093 0.021077784 -0.024101492 14 6 0.044529111 0.073975771 -0.009822378 15 1 -0.010541879 -0.015879734 0.009406532 16 1 -0.009565623 -0.012538672 0.009924683 ------------------------------------------------------------------- Cartesian Forces: Max 0.077926665 RMS 0.027227207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043248231 RMS 0.012386854 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00245 Eigenvalues --- 0.01264 0.01529 0.01804 0.02034 0.03734 Eigenvalues --- 0.03769 0.05294 0.05303 0.09551 0.09626 Eigenvalues --- 0.12980 0.13036 0.13530 0.14286 0.15622 Eigenvalues --- 0.16000 0.16001 0.16334 0.22115 0.22170 Eigenvalues --- 0.22304 0.23163 0.28199 0.28519 0.28519 Eigenvalues --- 0.28538 0.35612 0.36944 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37967 RFO step: Lambda=-7.94525059D-02 EMin= 2.36692402D-03 Quartic linear search produced a step of 0.26046. Iteration 1 RMS(Cart)= 0.08953241 RMS(Int)= 0.04548405 Iteration 2 RMS(Cart)= 0.04010397 RMS(Int)= 0.01101117 Iteration 3 RMS(Cart)= 0.00849108 RMS(Int)= 0.00768662 Iteration 4 RMS(Cart)= 0.00023615 RMS(Int)= 0.00768309 Iteration 5 RMS(Cart)= 0.00000289 RMS(Int)= 0.00768309 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00768309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 0.00028 0.00578 -0.00579 -0.00001 2.05529 R2 2.05312 -0.00944 0.00540 -0.02720 -0.02180 2.03133 R3 2.52095 0.00766 -0.06759 0.08674 0.01915 2.54010 R4 2.05675 0.00134 0.00603 -0.00366 0.00237 2.05912 R5 2.95707 -0.02323 0.00814 -0.07423 -0.06609 2.89098 R6 2.04803 -0.00189 0.00452 -0.00915 -0.00463 2.04340 R7 2.05673 -0.00226 0.00603 -0.01159 -0.00556 2.05116 R8 2.94825 -0.00900 0.00661 -0.03232 -0.02570 2.92255 R9 2.04976 -0.00193 0.00482 -0.00955 -0.00473 2.04503 R10 2.04413 -0.00046 0.00384 -0.00513 -0.00129 2.04284 R11 2.97823 -0.02168 0.01182 -0.07387 -0.06205 2.91618 R12 2.07507 -0.00797 0.00921 -0.02810 -0.01889 2.05618 R13 2.48893 0.02527 -0.07315 0.14036 0.06721 2.55614 R14 2.05954 -0.00608 0.00652 -0.02091 -0.01439 2.04515 R15 2.05366 -0.00606 0.00550 -0.01975 -0.01425 2.03941 A1 1.96382 -0.00576 0.00642 0.01536 -0.00214 1.96167 A2 1.95628 0.01989 0.00553 0.11802 0.10049 2.05677 A3 2.19235 0.00507 0.04667 0.01107 0.03488 2.22723 A4 1.83037 0.01994 -0.01607 0.14862 0.12449 1.95486 A5 2.19666 0.00660 0.04825 -0.00600 0.03377 2.23043 A6 2.00674 -0.01436 0.01548 -0.04644 -0.04203 1.96472 A7 1.84032 -0.00060 -0.01219 -0.00023 -0.01231 1.82800 A8 1.91900 0.00253 0.00140 0.00885 0.01038 1.92938 A9 2.01101 -0.00843 0.01742 -0.04627 -0.02879 1.98222 A10 1.90887 -0.00277 -0.00034 -0.01136 -0.01202 1.89684 A11 1.90123 0.00436 -0.00155 0.01846 0.01675 1.91798 A12 1.88174 0.00484 -0.00512 0.03030 0.02496 1.90670 A13 1.88911 0.00399 -0.00376 0.01964 0.01587 1.90498 A14 1.88598 0.00479 -0.00426 0.02371 0.01943 1.90542 A15 2.02038 -0.01137 0.01908 -0.05825 -0.03901 1.98138 A16 1.91307 -0.00336 0.00035 -0.01435 -0.01433 1.89874 A17 1.87841 0.00344 -0.00562 0.01680 0.01125 1.88966 A18 1.87546 0.00250 -0.00612 0.01263 0.00665 1.88211 A19 1.93325 -0.00217 0.05051 -0.02114 0.01763 1.95088 A20 2.17815 -0.00139 0.00988 0.01099 0.01108 2.18924 A21 1.86212 0.01861 -0.01022 0.14330 0.12247 1.98460 A22 2.11025 0.00926 0.03263 0.04550 0.05534 2.16559 A23 2.04551 0.01101 0.02134 0.06513 0.06360 2.10911 A24 1.93236 0.00066 0.00122 0.05232 0.02951 1.96187 D1 3.07224 0.00220 -0.01235 0.05619 0.03713 3.10937 D2 -0.82031 0.01232 0.03832 0.17017 0.20959 -0.61073 D3 -0.71445 0.03313 0.05885 0.30976 0.36751 -0.34694 D4 1.67618 0.04325 0.10952 0.42373 0.53997 2.21615 D5 -1.15451 -0.01218 -0.01924 -0.10575 -0.12382 -1.27833 D6 0.90143 -0.01451 -0.02589 -0.11480 -0.13965 0.76178 D7 3.03173 -0.01223 -0.01954 -0.10131 -0.11968 2.91205 D8 1.17237 0.01202 0.02230 0.08853 0.10974 1.28211 D9 -3.05488 0.00970 0.01565 0.07948 0.09391 -2.96097 D10 -0.92457 0.01198 0.02200 0.09297 0.11387 -0.81070 D11 1.00078 -0.00119 -0.00793 -0.00421 -0.01203 0.98875 D12 -1.06968 -0.00205 -0.00377 -0.01110 -0.01497 -1.08465 D13 3.11023 -0.00135 -0.00532 -0.00666 -0.01193 3.09830 D14 -1.06242 0.00185 -0.00254 0.01252 0.01021 -1.05221 D15 -3.13288 0.00099 0.00162 0.00563 0.00727 -3.12561 D16 1.04704 0.00170 0.00007 0.01007 0.01030 1.05734 D17 -3.13219 0.00002 0.00174 -0.00127 0.00040 -3.13179 D18 1.08054 -0.00084 0.00590 -0.00816 -0.00253 1.07800 D19 -1.02274 -0.00014 0.00435 -0.00372 0.00050 -1.02224 D20 -2.61006 0.01264 0.01894 0.10611 0.12541 -2.48465 D21 1.41092 -0.01337 -0.02481 -0.11199 -0.13711 1.27381 D22 -0.49485 0.01286 0.02251 0.10556 0.12835 -0.36651 D23 -2.75706 -0.01315 -0.02125 -0.11253 -0.13417 -2.89123 D24 1.56417 0.01203 0.01643 0.10419 0.12099 1.68516 D25 -0.69803 -0.01398 -0.02733 -0.11390 -0.14153 -0.83956 D26 -0.86321 0.02606 0.07072 0.22078 0.29698 -0.56622 D27 2.96843 -0.00661 0.00737 -0.05149 -0.04493 2.92351 D28 3.12946 0.00880 -0.00091 0.07301 0.07292 -3.08081 D29 0.67791 -0.02386 -0.06425 -0.19925 -0.26899 0.40892 Item Value Threshold Converged? Maximum Force 0.043248 0.000450 NO RMS Force 0.012387 0.000300 NO Maximum Displacement 0.516562 0.001800 NO RMS Displacement 0.121573 0.001200 NO Predicted change in Energy=-8.005410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058038 -0.172660 -0.001700 2 1 0 -2.699741 0.529141 0.747970 3 1 0 -3.753271 0.278681 -0.686112 4 6 0 -2.380043 -1.322429 -0.160227 5 1 0 -2.838236 -1.966515 -0.910247 6 6 0 -0.871695 -1.546075 -0.036581 7 1 0 -0.452955 -1.095097 -0.925696 8 1 0 -0.479897 -1.028448 0.833311 9 6 0 -0.471510 -3.038232 0.035004 10 1 0 -0.854415 -3.550686 -0.837859 11 1 0 -0.909113 -3.481157 0.918706 12 6 0 1.053655 -3.264537 0.098590 13 1 0 1.356370 -4.138229 -0.474950 14 6 0 1.838570 -3.020419 1.172825 15 1 0 1.658327 -2.228556 1.888174 16 1 0 2.852943 -3.386794 1.211604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087615 0.000000 3 H 1.074931 1.797011 0.000000 4 C 1.344164 2.086945 2.173905 0.000000 5 H 2.022792 2.999527 2.434838 1.089641 0.000000 6 C 2.582167 2.874682 3.472047 1.529843 2.192566 7 H 2.913952 3.238419 3.582842 2.085975 2.539523 8 H 2.841906 2.713130 3.838256 2.164277 3.079241 9 C 3.860438 4.266085 4.721428 2.573829 2.764682 10 H 4.119002 4.750271 4.805253 2.784216 2.539761 11 H 4.051072 4.395223 4.980067 2.826277 3.059530 12 C 5.145463 5.376028 6.023014 3.953360 4.224858 13 H 5.952874 6.303326 6.757376 4.689197 4.743474 14 C 5.784982 5.777209 6.753399 4.738870 5.227085 15 H 5.481098 5.281829 6.496043 4.617948 5.302726 16 H 6.836847 6.810419 7.789680 5.790308 6.237705 6 7 8 9 10 6 C 0.000000 7 H 1.081319 0.000000 8 H 1.085429 1.760475 0.000000 9 C 1.546545 2.167732 2.162543 0.000000 10 H 2.158890 2.489740 3.048730 1.082181 0.000000 11 H 2.158360 3.050112 2.491446 1.081022 1.758791 12 C 2.584251 2.832932 2.809216 1.543174 2.144655 13 H 3.446114 3.568961 3.841115 2.193443 2.316134 14 C 3.313893 3.655372 3.075469 2.575155 3.402381 15 H 3.251380 3.695957 2.669269 2.937008 3.936134 16 H 4.338103 4.555095 4.100333 3.543708 4.239299 11 12 13 14 15 11 H 0.000000 12 C 2.138217 0.000000 13 H 2.739788 1.088082 0.000000 14 C 2.797609 1.352651 2.048702 0.000000 15 H 3.016724 2.154413 3.053259 1.082247 0.000000 16 H 3.774621 2.119242 2.376731 1.079207 1.796211 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 -3.036402 -0.420376 -0.060410 2 1 0 -2.987322 -1.500175 -0.180957 3 1 0 -3.963710 -0.098963 0.378077 4 6 0 -1.890025 0.274843 -0.156679 5 1 0 -2.052970 1.347249 -0.053174 6 6 0 -0.493041 -0.153262 0.296732 7 1 0 -0.522598 -0.089838 1.375784 8 1 0 -0.299834 -1.183305 0.014175 9 6 0 0.638348 0.746796 -0.252501 10 1 0 0.449369 1.771836 0.038527 11 1 0 0.647050 0.687240 -1.331846 12 6 0 2.041202 0.350868 0.254082 13 1 0 2.662675 1.223421 0.444724 14 6 0 2.739277 -0.738180 -0.141308 15 1 0 2.285766 -1.678408 -0.426891 16 1 0 3.785423 -0.843191 0.102085 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7361961 1.3819135 1.2940784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2332052305 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006601 -0.000322 0.001504 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640305090 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0028 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 0.044937735 0.002076711 0.022814461 2 1 0.001815127 0.000932776 -0.008156870 3 1 -0.018894008 -0.021226926 0.008528390 4 6 -0.026200955 0.024493549 -0.052197742 5 1 0.007504588 -0.003245980 0.003438378 6 6 -0.012010504 -0.005900112 0.029017908 7 1 0.002752662 -0.000417723 -0.000609665 8 1 0.001529149 0.001668939 -0.002038242 9 6 0.012718878 0.017889934 -0.004834188 10 1 -0.001651737 -0.000408115 0.000439172 11 1 -0.001966917 -0.001635104 -0.000358084 12 6 0.001155753 -0.044693538 0.052453036 13 1 0.004513050 0.015328385 -0.009733792 14 6 -0.001783254 0.029263526 -0.038817639 15 1 -0.009146463 -0.008544068 0.000620102 16 1 -0.005273104 -0.005582252 -0.000565225 ------------------------------------------------------------------- Cartesian Forces: Max 0.052453036 RMS 0.018720134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037454502 RMS 0.008614963 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.50D-02 DEPred=-8.01D-02 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-01 DXNew= 8.4853D-01 2.8463D+00 Trust test= 8.12D-01 RLast= 9.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00284 Eigenvalues --- 0.00569 0.00676 0.00812 0.02964 0.03909 Eigenvalues --- 0.03922 0.05274 0.05282 0.09341 0.09401 Eigenvalues --- 0.12804 0.12838 0.13243 0.14592 0.15686 Eigenvalues --- 0.15988 0.16002 0.16758 0.21278 0.21957 Eigenvalues --- 0.22043 0.22636 0.26152 0.28390 0.28519 Eigenvalues --- 0.28519 0.36541 0.36916 0.37198 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.46837 RFO step: Lambda=-5.25437508D-02 EMin= 2.36100293D-03 Quartic linear search produced a step of 1.08106. Iteration 1 RMS(Cart)= 0.13103418 RMS(Int)= 0.09398814 Iteration 2 RMS(Cart)= 0.06254843 RMS(Int)= 0.05036878 Iteration 3 RMS(Cart)= 0.04036657 RMS(Int)= 0.01899849 Iteration 4 RMS(Cart)= 0.01439934 RMS(Int)= 0.01350796 Iteration 5 RMS(Cart)= 0.00057467 RMS(Int)= 0.01349438 Iteration 6 RMS(Cart)= 0.00000861 RMS(Int)= 0.01349437 Iteration 7 RMS(Cart)= 0.00000023 RMS(Int)= 0.01349437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05529 -0.00442 -0.00001 -0.01781 -0.01783 2.03747 R2 2.03133 -0.00212 -0.02356 0.00809 -0.01548 2.01585 R3 2.54010 -0.02690 0.02071 -0.12098 -0.10028 2.43983 R4 2.05912 -0.00360 0.00256 -0.01631 -0.01375 2.04537 R5 2.89098 -0.00652 -0.07145 0.01781 -0.05364 2.83735 R6 2.04340 0.00139 -0.00501 0.00901 0.00400 2.04740 R7 2.05116 -0.00029 -0.00601 0.00276 -0.00325 2.04791 R8 2.92255 -0.00197 -0.02779 0.00891 -0.01887 2.90367 R9 2.04503 0.00042 -0.00512 0.00509 -0.00003 2.04500 R10 2.04284 0.00117 -0.00140 0.00539 0.00399 2.04683 R11 2.91618 -0.00816 -0.06708 0.00592 -0.06117 2.85501 R12 2.05618 -0.00592 -0.02042 -0.00954 -0.02996 2.02622 R13 2.55614 -0.03745 0.07266 -0.20626 -0.13360 2.42254 R14 2.04515 -0.00432 -0.01556 -0.00641 -0.02197 2.02318 R15 2.03941 -0.00308 -0.01541 -0.00144 -0.01684 2.02256 A1 1.96167 0.00592 -0.00232 0.08611 0.04890 2.01057 A2 2.05677 0.00800 0.10864 0.01763 0.09140 2.14818 A3 2.22723 -0.01056 0.03771 -0.10651 -0.10366 2.12357 A4 1.95486 0.00808 0.13458 0.02542 0.13932 2.09418 A5 2.23043 -0.00331 0.03651 -0.03725 -0.02397 2.20646 A6 1.96472 0.00082 -0.04543 0.06911 -0.00198 1.96274 A7 1.82800 0.00208 -0.01331 0.03476 0.02138 1.84939 A8 1.92938 0.00121 0.01122 0.00171 0.01326 1.94264 A9 1.98222 -0.00247 -0.03113 0.00307 -0.02789 1.95433 A10 1.89684 -0.00133 -0.01300 -0.00435 -0.01768 1.87916 A11 1.91798 -0.00079 0.01811 -0.02487 -0.00702 1.91096 A12 1.90670 0.00128 0.02698 -0.00955 0.01753 1.92423 A13 1.90498 0.00033 0.01716 -0.01195 0.00527 1.91025 A14 1.90542 0.00046 0.02101 -0.01156 0.00950 1.91492 A15 1.98138 -0.00190 -0.04217 0.01515 -0.02677 1.95461 A16 1.89874 -0.00128 -0.01549 -0.00306 -0.01883 1.87991 A17 1.88966 0.00113 0.01216 0.00281 0.01510 1.90476 A18 1.88211 0.00125 0.00719 0.00834 0.01574 1.89785 A19 1.95088 0.00601 0.01906 0.06824 0.05430 2.00518 A20 2.18924 -0.00302 0.01198 -0.00153 -0.02090 2.16834 A21 1.98460 0.00430 0.13240 0.00346 0.10558 2.09018 A22 2.16559 -0.00323 0.05983 -0.05502 -0.02684 2.13875 A23 2.10911 -0.00046 0.06875 -0.03267 0.00443 2.11354 A24 1.96187 0.00684 0.03191 0.06829 0.06853 2.03040 D1 3.10937 0.00113 0.04014 0.09834 0.12735 -3.04647 D2 -0.61073 0.01309 0.22658 0.23765 0.47665 -0.13407 D3 -0.34694 0.01625 0.39730 0.10418 0.48906 0.14212 D4 2.21615 0.02821 0.58373 0.24350 0.83836 3.05451 D5 -1.27833 -0.00820 -0.13386 -0.08892 -0.21580 -1.49412 D6 0.76178 -0.00802 -0.15097 -0.07395 -0.21792 0.54386 D7 2.91205 -0.00723 -0.12939 -0.08294 -0.20545 2.70660 D8 1.28211 0.00575 0.11863 0.03908 0.15078 1.43290 D9 -2.96097 0.00593 0.10152 0.05405 0.14866 -2.81231 D10 -0.81070 0.00672 0.12310 0.04506 0.16113 -0.64956 D11 0.98875 -0.00067 -0.01301 0.00279 -0.01006 0.97869 D12 -1.08465 0.00042 -0.01618 0.02030 0.00408 -1.08057 D13 3.09830 -0.00025 -0.01290 0.00791 -0.00488 3.09342 D14 -1.05221 -0.00120 0.01103 -0.02614 -0.01494 -1.06716 D15 -3.12561 -0.00011 0.00786 -0.00863 -0.00081 -3.12641 D16 1.05734 -0.00078 0.01114 -0.02103 -0.00977 1.04757 D17 -3.13179 0.00012 0.00043 -0.00005 0.00031 -3.13148 D18 1.07800 0.00121 -0.00274 0.01746 0.01445 1.09245 D19 -1.02224 0.00054 0.00054 0.00507 0.00549 -1.01675 D20 -2.48465 0.00698 0.13557 0.06057 0.19309 -2.29156 D21 1.27381 -0.00769 -0.14822 -0.06646 -0.21156 1.06225 D22 -0.36651 0.00697 0.13875 0.05725 0.19284 -0.17367 D23 -2.89123 -0.00771 -0.14505 -0.06977 -0.21181 -3.10304 D24 1.68516 0.00673 0.13080 0.05965 0.18740 1.87257 D25 -0.83956 -0.00794 -0.15300 -0.06738 -0.21724 -1.05680 D26 -0.56622 0.01590 0.32106 0.08809 0.41681 -0.14942 D27 2.92351 0.00318 -0.04857 0.14526 0.10346 3.02697 D28 -3.08081 0.00054 0.07883 -0.06034 0.01172 -3.06909 D29 0.40892 -0.01219 -0.29080 -0.00317 -0.30162 0.10730 Item Value Threshold Converged? Maximum Force 0.037455 0.000450 NO RMS Force 0.008615 0.000300 NO Maximum Displacement 0.868351 0.001800 NO RMS Displacement 0.202007 0.001200 NO Predicted change in Energy=-5.382506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883071 -0.185904 0.026730 2 1 0 -2.431986 0.612072 0.594385 3 1 0 -3.908893 -0.039434 -0.226600 4 6 0 -2.255172 -1.269318 -0.287747 5 1 0 -2.725919 -1.999419 -0.933395 6 6 0 -0.794048 -1.545269 -0.079551 7 1 0 -0.287074 -1.134668 -0.944547 8 1 0 -0.417314 -1.031488 0.797104 9 6 0 -0.501592 -3.050484 0.019482 10 1 0 -0.873685 -3.548878 -0.866087 11 1 0 -1.019220 -3.467824 0.874509 12 6 0 0.975987 -3.331532 0.161977 13 1 0 1.358916 -4.080940 -0.502424 14 6 0 1.698981 -2.914289 1.134908 15 1 0 1.338448 -2.216367 1.862337 16 1 0 2.716593 -3.228269 1.241733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078182 0.000000 3 H 1.066742 1.811002 0.000000 4 C 1.291100 2.085437 2.061831 0.000000 5 H 2.058002 3.039802 2.395940 1.082364 0.000000 6 C 2.494632 2.791264 3.462863 1.501459 2.160423 7 H 2.929630 3.165448 3.851305 2.079165 2.587641 8 H 2.718170 2.607928 3.771374 2.147367 3.043218 9 C 3.725226 4.179862 4.553754 2.518329 2.638246 10 H 4.018003 4.677049 4.683762 2.727522 2.415807 11 H 3.868290 4.326654 4.616980 2.777021 2.887482 12 C 4.980521 5.230035 5.903469 3.859451 4.083929 13 H 5.783231 6.131744 6.645273 4.583986 4.604817 14 C 5.446774 5.458231 6.447228 4.512782 4.969367 15 H 5.031248 4.880978 6.052874 4.293468 4.937840 16 H 6.487561 6.455629 7.498115 5.558349 5.988505 6 7 8 9 10 6 C 0.000000 7 H 1.083436 0.000000 8 H 1.083708 1.749559 0.000000 9 C 1.536558 2.155394 2.165212 0.000000 10 H 2.153934 2.485695 3.051513 1.082166 0.000000 11 H 2.158043 3.047724 2.510780 1.083135 1.748550 12 C 2.526280 2.765127 2.763127 1.510805 2.127309 13 H 3.353162 3.403715 3.760707 2.189912 2.323757 14 C 3.092624 3.381657 2.852675 2.470880 3.320436 15 H 2.961223 3.419210 2.370940 2.734522 3.756783 16 H 4.111311 4.264388 3.852909 3.447060 4.175619 11 12 13 14 15 11 H 0.000000 12 C 2.122999 0.000000 13 H 2.815561 1.072229 0.000000 14 C 2.786185 1.281954 2.039013 0.000000 15 H 2.846146 2.065477 3.011503 1.070623 0.000000 16 H 3.761454 2.050914 2.369055 1.070294 1.818895 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 -2.890360 -0.443343 -0.082412 2 1 0 -2.859979 -1.518256 -0.004214 3 1 0 -3.856369 -0.028216 -0.262508 4 6 0 -1.835532 0.298174 -0.015866 5 1 0 -1.931504 1.376268 -0.011818 6 6 0 -0.447648 -0.155393 0.334039 7 1 0 -0.391681 -0.135877 1.415853 8 1 0 -0.274640 -1.176242 0.014104 9 6 0 0.626023 0.774729 -0.251719 10 1 0 0.447058 1.787881 0.083806 11 1 0 0.563322 0.769798 -1.333027 12 6 0 2.019661 0.357072 0.155550 13 1 0 2.634977 1.148622 0.535695 14 6 0 2.546025 -0.775917 -0.131995 15 1 0 1.987253 -1.574858 -0.574374 16 1 0 3.572556 -0.981054 0.090898 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2856649 1.5162709 1.4036499 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9631036618 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.009654 -0.002689 0.004311 Ang= -1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680597375 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0004 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 -0.016506816 0.027395653 0.019004720 2 1 0.000724097 -0.002719168 -0.000490165 3 1 -0.004912210 0.001689461 -0.003148471 4 6 0.014702654 -0.025097102 -0.025378669 5 1 -0.004676358 0.000557318 0.007091497 6 6 -0.001595649 0.004080879 0.001561988 7 1 0.006462551 -0.002055257 -0.000618281 8 1 -0.000882907 0.000414397 -0.000476683 9 6 0.003174797 0.004540332 -0.002212966 10 1 -0.002138794 0.000291159 -0.000865458 11 1 -0.002557993 -0.000181419 0.000272172 12 6 -0.031833981 -0.033147136 -0.024658040 13 1 0.004776900 0.002710484 -0.005571851 14 6 0.032580852 0.019760872 0.029880952 15 1 -0.000555445 0.000738666 0.003673613 16 1 0.003238304 0.001020861 0.001935642 ------------------------------------------------------------------- Cartesian Forces: Max 0.033147136 RMS 0.013121637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053827356 RMS 0.008514178 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.03D-02 DEPred=-5.38D-02 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 1.42D+00 DXNew= 1.4270D+00 4.2614D+00 Trust test= 7.49D-01 RLast= 1.42D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00265 0.00273 0.00315 0.02611 0.04015 Eigenvalues --- 0.04052 0.05291 0.05330 0.09134 0.09235 Eigenvalues --- 0.12692 0.12752 0.14164 0.15727 0.15929 Eigenvalues --- 0.15997 0.16010 0.16806 0.21266 0.21793 Eigenvalues --- 0.21967 0.22181 0.26574 0.28442 0.28519 Eigenvalues --- 0.28544 0.36511 0.37091 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37289 0.57393 RFO step: Lambda=-1.86721546D-02 EMin= 2.35343809D-03 Quartic linear search produced a step of -0.05073. Iteration 1 RMS(Cart)= 0.07316830 RMS(Int)= 0.00513244 Iteration 2 RMS(Cart)= 0.00723813 RMS(Int)= 0.00239199 Iteration 3 RMS(Cart)= 0.00002604 RMS(Int)= 0.00239192 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00239192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 -0.00197 0.00090 -0.01094 -0.01004 2.02743 R2 2.01585 0.00570 0.00078 0.01514 0.01593 2.03178 R3 2.43983 0.03593 0.00509 0.07852 0.08361 2.52343 R4 2.04537 -0.00257 0.00070 -0.01235 -0.01165 2.03372 R5 2.83735 0.01112 0.00272 0.04099 0.04371 2.88106 R6 2.04740 0.00274 -0.00020 0.00703 0.00683 2.05423 R7 2.04791 -0.00050 0.00016 -0.00196 -0.00179 2.04612 R8 2.90367 0.00561 0.00096 0.01920 0.02016 2.92383 R9 2.04500 0.00131 0.00000 0.00290 0.00290 2.04790 R10 2.04683 0.00151 -0.00020 0.00342 0.00321 2.05004 R11 2.85501 0.01018 0.00310 0.03367 0.03677 2.89178 R12 2.02622 0.00326 0.00152 0.00370 0.00522 2.03143 R13 2.42254 0.05383 0.00678 0.10118 0.10795 2.53050 R14 2.02318 0.00316 0.00111 0.00467 0.00578 2.02897 R15 2.02256 0.00297 0.00085 0.00577 0.00662 2.02918 A1 2.01057 0.00134 -0.00248 0.03646 0.03411 2.04469 A2 2.14818 -0.00274 -0.00464 -0.01469 -0.01919 2.12898 A3 2.12357 0.00145 0.00526 -0.01974 -0.01435 2.10922 A4 2.09418 -0.00233 -0.00707 -0.00313 -0.01682 2.07736 A5 2.20646 -0.00298 0.00122 -0.02260 -0.02806 2.17840 A6 1.96274 0.00618 0.00010 0.07121 0.06459 2.02733 A7 1.84939 0.00430 -0.00108 0.05406 0.05315 1.90254 A8 1.94264 -0.00261 -0.00067 -0.01696 -0.01750 1.92514 A9 1.95433 0.00249 0.00141 0.01227 0.01357 1.96789 A10 1.87916 0.00007 0.00090 -0.00715 -0.00657 1.87259 A11 1.91096 -0.00390 0.00036 -0.02552 -0.02590 1.88506 A12 1.92423 -0.00035 -0.00089 -0.01536 -0.01646 1.90777 A13 1.91025 -0.00290 -0.00027 -0.02083 -0.02127 1.88898 A14 1.91492 -0.00205 -0.00048 -0.01273 -0.01359 1.90133 A15 1.95461 0.00552 0.00136 0.02736 0.02870 1.98330 A16 1.87991 0.00032 0.00096 -0.00937 -0.00873 1.87118 A17 1.90476 -0.00055 -0.00077 0.00354 0.00298 1.90774 A18 1.89785 -0.00050 -0.00080 0.01092 0.01015 1.90800 A19 2.00518 0.00073 -0.00275 0.03338 0.02319 2.02837 A20 2.16834 0.00381 0.00106 0.02371 0.01739 2.18573 A21 2.09018 -0.00345 -0.00536 -0.00875 -0.02143 2.06875 A22 2.13875 -0.00002 0.00136 -0.01573 -0.01425 2.12450 A23 2.11354 0.00249 -0.00022 0.00208 0.00197 2.11551 A24 2.03040 -0.00245 -0.00348 0.01237 0.00901 2.03942 D1 -3.04647 -0.00337 -0.00646 -0.11319 -0.11656 3.12016 D2 -0.13407 0.00243 -0.02418 0.15563 0.12836 -0.00571 D3 0.14212 -0.00466 -0.02481 -0.16881 -0.19053 -0.04841 D4 3.05451 0.00113 -0.04253 0.10001 0.05438 3.10889 D5 -1.49412 -0.00385 0.01095 -0.16695 -0.15771 -1.65184 D6 0.54386 -0.00261 0.01105 -0.15282 -0.14393 0.39993 D7 2.70660 -0.00317 0.01042 -0.17652 -0.16849 2.53811 D8 1.43290 0.00072 -0.00765 0.07735 0.07217 1.50507 D9 -2.81231 0.00195 -0.00754 0.09148 0.08595 -2.72636 D10 -0.64956 0.00139 -0.00817 0.06778 0.06139 -0.58817 D11 0.97869 0.00093 0.00051 0.01503 0.01559 0.99428 D12 -1.08057 0.00347 -0.00021 0.04630 0.04582 -1.03475 D13 3.09342 0.00187 0.00025 0.02319 0.02330 3.11672 D14 -1.06716 -0.00341 0.00076 -0.04305 -0.04184 -1.10900 D15 -3.12641 -0.00087 0.00004 -0.01178 -0.01161 -3.13803 D16 1.04757 -0.00247 0.00050 -0.03488 -0.03413 1.01344 D17 -3.13148 -0.00091 -0.00002 -0.00953 -0.00953 -3.14101 D18 1.09245 0.00163 -0.00073 0.02174 0.02070 1.11315 D19 -1.01675 0.00003 -0.00028 -0.00136 -0.00182 -1.01857 D20 -2.29156 0.00324 -0.00979 0.13770 0.12924 -2.16232 D21 1.06225 -0.00216 0.01073 -0.12102 -0.11151 0.95074 D22 -0.17367 0.00280 -0.00978 0.13172 0.12330 -0.05037 D23 -3.10304 -0.00259 0.01074 -0.12700 -0.11745 3.06269 D24 1.87257 0.00259 -0.00951 0.12864 0.12028 1.99284 D25 -1.05680 -0.00281 0.01102 -0.13007 -0.12048 -1.17728 D26 -0.14942 0.00457 -0.02114 0.17862 0.15550 0.00608 D27 3.02697 0.00365 -0.00525 0.22386 0.21665 -3.03956 D28 -3.06909 -0.00160 -0.00059 -0.09692 -0.09555 3.11854 D29 0.10730 -0.00253 0.01530 -0.05168 -0.03440 0.07289 Item Value Threshold Converged? Maximum Force 0.053827 0.000450 NO RMS Force 0.008514 0.000300 NO Maximum Displacement 0.210243 0.001800 NO RMS Displacement 0.073005 0.001200 NO Predicted change in Energy=-1.328936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899937 -0.165568 0.073014 2 1 0 -2.405120 0.575002 0.671146 3 1 0 -3.933749 0.007597 -0.166235 4 6 0 -2.262337 -1.245201 -0.386334 5 1 0 -2.810171 -1.968116 -0.965539 6 6 0 -0.791155 -1.558643 -0.137828 7 1 0 -0.204283 -1.190186 -0.975382 8 1 0 -0.442499 -1.045829 0.749771 9 6 0 -0.518529 -3.074759 0.006981 10 1 0 -0.872985 -3.570090 -0.889354 11 1 0 -1.100543 -3.459370 0.837765 12 6 0 0.957804 -3.414765 0.222720 13 1 0 1.394903 -4.100402 -0.480450 14 6 0 1.735164 -2.904792 1.186451 15 1 0 1.357255 -2.199878 1.902745 16 1 0 2.787133 -3.117013 1.223342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072871 0.000000 3 H 1.075172 1.832993 0.000000 4 C 1.335343 2.109926 2.100373 0.000000 5 H 2.082265 3.051271 2.409307 1.076201 0.000000 6 C 2.536152 2.794953 3.511383 1.524590 2.220180 7 H 3.068472 3.266592 3.999790 2.141399 2.719545 8 H 2.696638 2.546596 3.760000 2.154598 3.065742 9 C 3.760167 4.161862 4.603765 2.557899 2.724349 10 H 4.077432 4.686618 4.763510 2.754712 2.514918 11 H 3.830377 4.243329 4.588566 2.784013 2.898029 12 C 5.045974 5.237231 5.982570 3.930301 4.207421 13 H 5.851058 6.133983 6.735645 4.640736 4.739683 14 C 5.497931 5.432904 6.515239 4.605204 5.115514 15 H 5.060634 4.834487 6.094945 4.387794 5.064406 16 H 6.509765 6.394950 7.540847 5.620665 6.118903 6 7 8 9 10 6 C 0.000000 7 H 1.087050 0.000000 8 H 1.082761 1.747495 0.000000 9 C 1.547225 2.148350 2.161961 0.000000 10 H 2.148815 2.473562 3.040385 1.083700 0.000000 11 H 2.158765 3.039734 2.503187 1.084836 1.745560 12 C 2.575664 2.781124 2.801873 1.530264 2.147702 13 H 3.369982 3.357337 3.770929 2.225029 2.364688 14 C 3.154064 3.372662 2.896316 2.549347 3.399121 15 H 3.031632 3.426587 2.429053 2.806761 3.827175 16 H 4.133455 4.182777 3.865824 3.522602 4.250321 11 12 13 14 15 11 H 0.000000 12 C 2.148735 0.000000 13 H 2.894109 1.074989 0.000000 14 C 2.910390 1.339081 2.079380 0.000000 15 H 2.959945 2.111397 3.048447 1.073683 0.000000 16 H 3.921722 2.106263 2.410035 1.073796 1.829556 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 -2.906942 -0.500005 -0.125452 2 1 0 -2.800066 -1.565702 -0.062849 3 1 0 -3.892385 -0.116273 -0.319479 4 6 0 -1.874186 0.326367 0.058023 5 1 0 -2.031108 1.386959 -0.035404 6 6 0 -0.450993 -0.116850 0.378110 7 1 0 -0.308081 -0.097678 1.455554 8 1 0 -0.292440 -1.136615 0.050525 9 6 0 0.619214 0.798552 -0.262672 10 1 0 0.444945 1.812880 0.076704 11 1 0 0.487916 0.793350 -1.339521 12 6 0 2.055532 0.392096 0.074212 13 1 0 2.668729 1.148517 0.529644 14 6 0 2.581486 -0.823106 -0.125270 15 1 0 2.008800 -1.622298 -0.556683 16 1 0 3.569021 -1.065470 0.219802 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3319702 1.4819213 1.3652169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5495846958 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006901 -0.001234 -0.001932 Ang= 0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722697. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685601975 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0026 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 0.010622047 -0.020614651 -0.011371625 2 1 0.000120393 0.000525766 0.000691902 3 1 0.001212084 0.000267848 0.001914155 4 6 -0.006257510 0.015694413 0.013782263 5 1 0.001062259 0.000769866 -0.002451027 6 6 -0.000478151 0.002527187 -0.002767212 7 1 -0.000154919 0.000016849 0.000244193 8 1 -0.001357844 0.001687285 -0.000413258 9 6 0.001296559 -0.003577565 0.004430644 10 1 0.000643871 -0.001510735 0.000130836 11 1 -0.001009961 -0.000368315 0.000242011 12 6 0.012586265 0.013919126 0.016195643 13 1 -0.000276992 -0.000004006 -0.000482023 14 6 -0.016813365 -0.005067672 -0.024717902 15 1 0.000366710 -0.000956349 0.001548981 16 1 -0.001561445 -0.003309047 0.003022418 ------------------------------------------------------------------- Cartesian Forces: Max 0.024717902 RMS 0.007601491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028507753 RMS 0.004948014 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.00D-03 DEPred=-1.33D-02 R= 3.77D-01 Trust test= 3.77D-01 RLast= 6.10D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00247 0.00281 0.00481 0.02764 0.03843 Eigenvalues --- 0.03995 0.05300 0.05350 0.09276 0.09400 Eigenvalues --- 0.12663 0.12866 0.14406 0.15707 0.15993 Eigenvalues --- 0.16004 0.16022 0.17120 0.21320 0.21914 Eigenvalues --- 0.21969 0.22361 0.27351 0.28236 0.28491 Eigenvalues --- 0.28545 0.36529 0.37067 0.37163 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37311 0.62218 RFO step: Lambda=-3.69958115D-03 EMin= 2.33890044D-03 Quartic linear search produced a step of -0.32095. Iteration 1 RMS(Cart)= 0.07572992 RMS(Int)= 0.03497121 Iteration 2 RMS(Cart)= 0.03699636 RMS(Int)= 0.00891123 Iteration 3 RMS(Cart)= 0.00344446 RMS(Int)= 0.00824595 Iteration 4 RMS(Cart)= 0.00002169 RMS(Int)= 0.00824593 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00824593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00080 0.00322 -0.00431 -0.00109 2.02634 R2 2.03178 -0.00155 -0.00511 0.00601 0.00090 2.03268 R3 2.52343 -0.02475 -0.02683 -0.01076 -0.03760 2.48583 R4 2.03372 0.00026 0.00374 -0.00589 -0.00215 2.03158 R5 2.88106 -0.00763 -0.01403 0.00438 -0.00965 2.87141 R6 2.05423 -0.00027 -0.00219 0.00442 0.00223 2.05645 R7 2.04612 0.00002 0.00057 -0.00051 0.00007 2.04619 R8 2.92383 0.00005 -0.00647 0.01111 0.00464 2.92847 R9 2.04790 0.00037 -0.00093 0.00299 0.00206 2.04996 R10 2.05004 0.00086 -0.00103 0.00422 0.00319 2.05323 R11 2.89178 -0.00714 -0.01180 0.00184 -0.00996 2.88182 R12 2.03143 0.00021 -0.00167 0.00288 0.00120 2.03264 R13 2.53050 -0.02851 -0.03465 -0.00114 -0.03579 2.49471 R14 2.02897 0.00028 -0.00186 0.00348 0.00163 2.03059 R15 2.02918 -0.00077 -0.00212 0.00217 0.00005 2.02923 A1 2.04469 -0.00099 -0.01095 0.01350 0.00265 2.04733 A2 2.12898 -0.00056 0.00616 -0.00837 -0.00211 2.12688 A3 2.10922 0.00159 0.00460 -0.00635 -0.00164 2.10758 A4 2.07736 0.00121 0.00540 -0.00315 0.00466 2.08202 A5 2.17840 -0.00107 0.00901 -0.02120 -0.00976 2.16864 A6 2.02733 -0.00013 -0.02073 0.02335 0.00506 2.03239 A7 1.90254 0.00131 -0.01706 0.03862 0.02156 1.92410 A8 1.92514 -0.00032 0.00562 -0.02171 -0.01619 1.90895 A9 1.96789 -0.00398 -0.00435 -0.00628 -0.01067 1.95722 A10 1.87259 -0.00069 0.00211 -0.00339 -0.00111 1.87148 A11 1.88506 0.00161 0.00831 -0.00389 0.00466 1.88972 A12 1.90777 0.00225 0.00528 -0.00263 0.00254 1.91031 A13 1.88898 0.00232 0.00683 -0.00494 0.00192 1.89090 A14 1.90133 0.00109 0.00436 -0.00162 0.00286 1.90419 A15 1.98330 -0.00430 -0.00921 0.00278 -0.00644 1.97687 A16 1.87118 -0.00090 0.00280 -0.00768 -0.00476 1.86642 A17 1.90774 0.00005 -0.00096 -0.00350 -0.00453 1.90321 A18 1.90800 0.00191 -0.00326 0.01410 0.01084 1.91884 A19 2.02837 0.00064 -0.00744 0.00962 0.00470 2.03307 A20 2.18573 -0.00217 -0.00558 -0.00312 -0.00618 2.17955 A21 2.06875 0.00156 0.00688 -0.00759 0.00181 2.07056 A22 2.12450 0.00112 0.00457 0.00951 -0.02299 2.10152 A23 2.11551 0.00014 -0.00063 0.01683 -0.02091 2.09460 A24 2.03942 -0.00083 -0.00289 0.01441 -0.02891 2.01050 D1 3.12016 0.00012 0.03741 -0.11827 -0.08177 3.03839 D2 -0.00571 -0.00062 -0.04120 -0.03859 -0.07887 -0.08459 D3 -0.04841 0.00133 0.06115 -0.17337 -0.11313 -0.16154 D4 3.10889 0.00060 -0.01745 -0.09368 -0.11023 2.99867 D5 -1.65184 -0.00020 0.05062 -0.16251 -0.11137 -1.76321 D6 0.39993 -0.00045 0.04620 -0.15621 -0.10948 0.29044 D7 2.53811 -0.00058 0.05408 -0.17995 -0.12509 2.41302 D8 1.50507 -0.00093 -0.02316 -0.08469 -0.10855 1.39652 D9 -2.72636 -0.00117 -0.02759 -0.07838 -0.10666 -2.83302 D10 -0.58817 -0.00131 -0.01970 -0.10212 -0.12227 -0.71044 D11 0.99428 0.00119 -0.00500 0.02231 0.01729 1.01157 D12 -1.03475 0.00041 -0.01471 0.03497 0.02035 -1.01440 D13 3.11672 0.00009 -0.00748 0.01614 0.00871 3.12542 D14 -1.10900 0.00094 0.01343 -0.01945 -0.00616 -1.11515 D15 -3.13803 0.00016 0.00373 -0.00679 -0.00309 -3.14112 D16 1.01344 -0.00016 0.01095 -0.02562 -0.01474 0.99870 D17 -3.14101 -0.00034 0.00306 -0.01185 -0.00881 3.13337 D18 1.11315 -0.00111 -0.00664 0.00081 -0.00574 1.10740 D19 -1.01857 -0.00144 0.00058 -0.01803 -0.01739 -1.03596 D20 -2.16232 -0.00044 -0.04148 0.07057 0.02867 -2.13365 D21 0.95074 0.00079 0.03579 0.02449 0.06064 1.01138 D22 -0.05037 -0.00033 -0.03957 0.06359 0.02361 -0.02675 D23 3.06269 0.00091 0.03770 0.01751 0.05559 3.11828 D24 1.99284 -0.00029 -0.03860 0.06041 0.02145 2.01430 D25 -1.17728 0.00094 0.03867 0.01433 0.05343 -1.12385 D26 0.00608 0.00076 -0.04991 0.17458 0.11829 0.12437 D27 -3.03956 -0.00470 -0.06953 -0.34559 -0.40760 2.83602 D28 3.11854 0.00200 0.03067 0.12778 0.15093 -3.01372 D29 0.07289 -0.00345 0.01104 -0.39239 -0.37496 -0.30207 Item Value Threshold Converged? Maximum Force 0.028508 0.000450 NO RMS Force 0.004948 0.000300 NO Maximum Displacement 0.335995 0.001800 NO RMS Displacement 0.096684 0.001200 NO Predicted change in Energy=-4.036214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897507 -0.223031 0.120561 2 1 0 -2.414310 0.452505 0.798783 3 1 0 -3.912676 -0.001131 -0.157299 4 6 0 -2.264343 -1.248145 -0.407307 5 1 0 -2.812288 -1.953291 -1.005877 6 6 0 -0.784359 -1.531867 -0.212423 7 1 0 -0.221388 -1.212676 -1.087308 8 1 0 -0.417161 -0.960827 0.631098 9 6 0 -0.504388 -3.037804 0.022698 10 1 0 -0.886247 -3.592806 -0.827552 11 1 0 -1.061118 -3.371142 0.894176 12 6 0 0.976823 -3.354737 0.199260 13 1 0 1.401017 -4.064003 -0.489197 14 6 0 1.756156 -2.828696 1.125917 15 1 0 1.339979 -2.209550 1.899286 16 1 0 2.692760 -3.294814 1.367997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072293 0.000000 3 H 1.075646 1.834388 0.000000 4 C 1.315446 2.090299 2.081958 0.000000 5 H 2.066380 3.033651 2.396220 1.075063 0.000000 6 C 2.507853 2.759893 3.483183 1.519484 2.218032 7 H 3.098380 3.337526 3.994793 2.153445 2.695905 8 H 2.637633 2.452393 3.709611 2.138438 3.066155 9 C 3.695882 4.053685 4.568393 2.546611 2.749643 10 H 4.037260 4.620009 4.744327 2.751943 2.535634 11 H 3.725776 4.057154 4.538057 2.765633 2.947389 12 C 4.982390 5.133644 5.939782 3.912903 4.215895 13 H 5.796738 6.050988 6.697195 4.622837 4.740675 14 C 5.427413 5.316586 6.463546 4.584030 5.116792 15 H 5.006636 4.732054 6.057809 4.385865 5.074147 16 H 6.499464 6.359919 7.537020 5.649197 6.143331 6 7 8 9 10 6 C 0.000000 7 H 1.088229 0.000000 8 H 1.082796 1.747762 0.000000 9 C 1.549682 2.154830 2.166008 0.000000 10 H 2.153192 2.484859 3.045490 1.084790 0.000000 11 H 2.164276 3.048015 2.508686 1.086525 1.744724 12 C 2.567898 2.771171 2.803654 1.524994 2.140572 13 H 3.356215 3.334666 3.767032 2.223890 2.359679 14 C 3.150736 3.379432 2.908107 2.524060 3.373752 15 H 3.071056 3.514451 2.501030 2.758492 3.782212 16 H 4.206669 4.342358 3.957540 3.478166 4.209339 11 12 13 14 15 11 H 0.000000 12 C 2.153226 0.000000 13 H 2.907900 1.075626 0.000000 14 C 2.878365 1.320141 2.064146 0.000000 15 H 2.850405 2.081688 3.024495 1.074544 0.000000 16 H 3.784433 2.077012 2.389440 1.073823 1.813858 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 -2.858656 -0.512776 -0.156485 2 1 0 -2.703375 -1.573765 -0.157987 3 1 0 -3.866411 -0.161413 -0.290609 4 6 0 -1.875278 0.332604 0.064195 5 1 0 -2.055630 1.387495 -0.037974 6 6 0 -0.461739 -0.078995 0.440126 7 1 0 -0.306445 0.041856 1.510416 8 1 0 -0.320385 -1.128006 0.211993 9 6 0 0.608143 0.759674 -0.303850 10 1 0 0.444985 1.806252 -0.069707 11 1 0 0.464981 0.648942 -1.375194 12 6 0 2.037298 0.382659 0.071628 13 1 0 2.653013 1.170703 0.467674 14 6 0 2.558998 -0.823012 -0.058597 15 1 0 2.011683 -1.601449 -0.557722 16 1 0 3.624988 -0.951538 -0.042995 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3609639 1.5034823 1.3919047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7342712677 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.018809 0.000186 -0.001754 Ang= 2.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722752. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681280590 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0019 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 -0.001944577 0.000949052 -0.005491827 2 1 0.000621106 0.003361434 -0.001527655 3 1 -0.000731736 -0.002110586 0.006909987 4 6 0.005875026 -0.001959276 0.003667236 5 1 0.001869905 0.001893380 -0.006377459 6 6 -0.002399326 -0.002538794 0.002475826 7 1 -0.002876581 -0.000220639 0.000297340 8 1 0.000538150 0.000942582 -0.000108380 9 6 0.002112439 0.001511350 -0.003137445 10 1 -0.000003518 -0.000323741 0.000307897 11 1 0.001757124 0.000432447 0.000001960 12 6 0.001029828 0.006401577 -0.004070677 13 1 -0.001669973 -0.001848100 0.000679789 14 6 -0.016218891 -0.026141052 0.018101479 15 1 0.003361635 0.007874490 -0.002954113 16 1 0.008679389 0.011775876 -0.008773957 ------------------------------------------------------------------- Cartesian Forces: Max 0.026141052 RMS 0.006392577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015411151 RMS 0.003454841 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 4.32D-03 DEPred=-4.04D-03 R=-1.07D+00 Trust test=-1.07D+00 RLast= 6.92D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00237 0.00237 0.00258 Eigenvalues --- 0.00293 0.00405 0.02680 0.03717 0.03948 Eigenvalues --- 0.04417 0.05299 0.05341 0.08984 0.09275 Eigenvalues --- 0.11605 0.12616 0.12841 0.15746 0.15937 Eigenvalues --- 0.16016 0.16024 0.16283 0.20493 0.21531 Eigenvalues --- 0.21953 0.21983 0.25251 0.28278 0.28504 Eigenvalues --- 0.28536 0.36170 0.36662 0.37148 0.37196 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.45750 RFO step: Lambda=-6.51697935D-03 EMin= 2.06307280D-03 Quartic linear search produced a step of -0.69592. Iteration 1 RMS(Cart)= 0.07250449 RMS(Int)= 0.02755509 Iteration 2 RMS(Cart)= 0.02958277 RMS(Int)= 0.00316715 Iteration 3 RMS(Cart)= 0.00212634 RMS(Int)= 0.00237598 Iteration 4 RMS(Cart)= 0.00000632 RMS(Int)= 0.00237597 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00237597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02634 0.00143 0.00076 0.00780 0.00856 2.03490 R2 2.03268 -0.00153 -0.00062 -0.01348 -0.01411 2.01857 R3 2.48583 0.00266 0.02617 -0.09595 -0.06978 2.41605 R4 2.03158 0.00136 0.00150 0.00657 0.00806 2.03964 R5 2.87141 -0.00478 0.00672 -0.06431 -0.05759 2.81381 R6 2.05645 -0.00179 -0.00155 -0.00297 -0.00452 2.05193 R7 2.04619 0.00060 -0.00005 0.00021 0.00016 2.04635 R8 2.92847 0.00016 -0.00323 -0.00717 -0.01040 2.91807 R9 2.04996 -0.00007 -0.00143 0.00098 -0.00045 2.04951 R10 2.05323 -0.00103 -0.00222 0.00294 0.00071 2.05395 R11 2.88182 -0.00393 0.00693 -0.05723 -0.05030 2.83152 R12 2.03264 0.00012 -0.00084 -0.00173 -0.00257 2.03007 R13 2.49471 -0.00058 0.02491 -0.08394 -0.05903 2.43567 R14 2.03059 0.00111 -0.00113 -0.00009 -0.00123 2.02937 R15 2.02923 0.00048 -0.00003 -0.00532 -0.00535 2.02388 A1 2.04733 -0.00249 -0.00184 -0.04044 -0.04325 2.00408 A2 2.12688 -0.00022 0.00147 0.01345 0.01394 2.14082 A3 2.10758 0.00286 0.00114 0.03020 0.03038 2.13795 A4 2.08202 0.00090 -0.00324 0.03659 0.03313 2.11515 A5 2.16864 0.00124 0.00679 0.01101 0.01760 2.18624 A6 2.03239 -0.00213 -0.00352 -0.04704 -0.05076 1.98163 A7 1.92410 -0.00195 -0.01501 0.00196 -0.01284 1.91126 A8 1.90895 0.00043 0.01127 -0.01952 -0.00807 1.90088 A9 1.95722 0.00028 0.00743 -0.03391 -0.02631 1.93091 A10 1.87148 0.00012 0.00077 -0.00046 -0.00030 1.87118 A11 1.88972 0.00123 -0.00324 0.03240 0.02885 1.91857 A12 1.91031 -0.00011 -0.00177 0.02161 0.01965 1.92996 A13 1.89090 0.00044 -0.00134 0.02267 0.02113 1.91203 A14 1.90419 0.00061 -0.00199 0.01839 0.01626 1.92045 A15 1.97687 -0.00072 0.00448 -0.03911 -0.03454 1.94232 A16 1.86642 0.00011 0.00331 -0.00646 -0.00341 1.86301 A17 1.90321 0.00041 0.00315 -0.00654 -0.00321 1.90000 A18 1.91884 -0.00080 -0.00754 0.01276 0.00535 1.92419 A19 2.03307 -0.00088 -0.00327 -0.01459 -0.01777 2.01530 A20 2.17955 -0.00097 0.00430 -0.02176 -0.01737 2.16219 A21 2.07056 0.00185 -0.00126 0.03630 0.03513 2.10569 A22 2.10152 0.00417 0.01600 0.03977 0.04456 2.14608 A23 2.09460 0.00632 0.01455 0.03698 0.04033 2.13493 A24 2.01050 -0.00183 0.02012 -0.01985 -0.01096 1.99954 D1 3.03839 0.00301 0.05691 0.02049 0.07790 3.11629 D2 -0.08459 0.00250 0.05489 -0.01600 0.03841 -0.04617 D3 -0.16154 0.00608 0.07873 0.08610 0.16530 0.00376 D4 2.99867 0.00556 0.07671 0.04961 0.12582 3.12449 D5 -1.76321 0.00001 0.07750 -0.09951 -0.02229 -1.78550 D6 0.29044 -0.00074 0.07619 -0.11064 -0.03479 0.25565 D7 2.41302 -0.00039 0.08705 -0.11930 -0.03266 2.38036 D8 1.39652 -0.00052 0.07554 -0.13585 -0.05989 1.33663 D9 -2.83302 -0.00127 0.07423 -0.14698 -0.07240 -2.90541 D10 -0.71044 -0.00092 0.08509 -0.15564 -0.07027 -0.78071 D11 1.01157 -0.00059 -0.01203 0.02136 0.00945 1.02103 D12 -1.01440 -0.00129 -0.01416 0.00671 -0.00761 -1.02200 D13 3.12542 -0.00022 -0.00606 0.00370 -0.00242 3.12301 D14 -1.11515 0.00084 0.00428 0.01849 0.02317 -1.09198 D15 -3.14112 0.00014 0.00215 0.00384 0.00611 -3.13501 D16 0.99870 0.00121 0.01026 0.00083 0.01130 1.01000 D17 3.13337 0.00006 0.00613 -0.01091 -0.00484 3.12853 D18 1.10740 -0.00064 0.00400 -0.02557 -0.02191 1.08550 D19 -1.03596 0.00043 0.01210 -0.02857 -0.01671 -1.05267 D20 -2.13365 0.00051 -0.01995 0.04160 0.02156 -2.11209 D21 1.01138 -0.00052 -0.04220 0.05626 0.01405 1.02544 D22 -0.02675 0.00089 -0.01643 0.04011 0.02373 -0.00303 D23 3.11828 -0.00014 -0.03868 0.05477 0.01622 3.13450 D24 2.01430 0.00080 -0.01493 0.03580 0.02079 2.03508 D25 -1.12385 -0.00022 -0.03718 0.05046 0.01328 -1.11058 D26 0.12437 -0.00725 -0.08232 -0.06993 -0.15183 -0.02747 D27 2.83602 0.01541 0.28366 0.07704 0.36039 -3.08678 D28 -3.01372 -0.00829 -0.10503 -0.05488 -0.15961 3.10986 D29 -0.30207 0.01437 0.26094 0.09209 0.35261 0.05055 Item Value Threshold Converged? Maximum Force 0.015411 0.000450 NO RMS Force 0.003455 0.000300 NO Maximum Displacement 0.396268 0.001800 NO RMS Displacement 0.091381 0.001200 NO Predicted change in Energy=-5.125931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829473 -0.262271 0.115713 2 1 0 -2.371555 0.423330 0.808398 3 1 0 -3.863163 -0.077957 -0.080561 4 6 0 -2.194597 -1.240469 -0.408375 5 1 0 -2.683496 -1.927191 -1.082425 6 6 0 -0.752274 -1.542421 -0.194668 7 1 0 -0.181488 -1.215432 -1.058568 8 1 0 -0.397454 -0.975571 0.657047 9 6 0 -0.541031 -3.054912 0.033880 10 1 0 -0.913628 -3.606855 -0.822147 11 1 0 -1.116927 -3.385465 0.894366 12 6 0 0.909364 -3.378806 0.225141 13 1 0 1.324411 -4.074109 -0.480790 14 6 0 1.641441 -2.873917 1.158104 15 1 0 1.272801 -2.154846 1.865416 16 1 0 2.688020 -3.085118 1.242283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 H 1.068180 1.807327 0.000000 4 C 1.278518 2.068835 2.059857 0.000000 5 H 2.056406 3.032733 2.411433 1.079330 0.000000 6 C 2.459650 2.737223 3.440248 1.489007 2.160042 7 H 3.049471 3.311721 3.975559 2.115652 2.601387 8 H 2.591632 2.424233 3.655259 2.105948 3.026109 9 C 3.611441 4.006103 4.462277 2.494408 2.666093 10 H 3.966899 4.585480 4.658629 2.722475 2.453864 11 H 3.646019 4.011035 4.408163 2.731211 2.913487 12 C 4.868641 5.055775 5.810858 3.822093 4.089689 13 H 5.669275 5.962309 6.560513 4.518647 4.586343 14 C 5.281699 5.205600 6.297011 4.453896 4.961990 15 H 4.844786 4.587549 5.871833 4.246063 4.939016 16 H 6.299234 6.172257 7.328774 5.474244 5.966427 6 7 8 9 10 6 C 0.000000 7 H 1.085837 0.000000 8 H 1.082883 1.745712 0.000000 9 C 1.544178 2.169424 2.175457 0.000000 10 H 2.163713 2.512137 3.062370 1.084552 0.000000 11 H 2.171584 3.065622 2.526173 1.086903 1.742631 12 C 2.511889 2.741908 2.769450 1.498377 2.114739 13 H 3.286933 3.282316 3.722960 2.187126 2.311638 14 C 3.054954 3.314707 2.830525 2.461671 3.314660 15 H 2.952954 3.398108 2.374994 2.730317 3.756568 16 H 4.034893 4.125981 3.783231 3.447886 4.184011 11 12 13 14 15 11 H 0.000000 12 C 2.133954 0.000000 13 H 2.885379 1.074267 0.000000 14 C 2.817771 1.288903 2.055953 0.000000 15 H 2.857999 2.078621 3.031653 1.073895 0.000000 16 H 3.832606 2.069891 2.409671 1.070990 1.804590 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 -2.789182 -0.484870 -0.162626 2 1 0 -2.667222 -1.554483 -0.187188 3 1 0 -3.773144 -0.140219 -0.395098 4 6 0 -1.824478 0.313833 0.094338 5 1 0 -1.968197 1.383543 0.090007 6 6 0 -0.437398 -0.098404 0.445350 7 1 0 -0.290252 -0.000720 1.516727 8 1 0 -0.309156 -1.144928 0.198417 9 6 0 0.594948 0.767655 -0.308766 10 1 0 0.443263 1.812310 -0.059886 11 1 0 0.444952 0.676358 -1.381390 12 6 0 1.996789 0.381988 0.053499 13 1 0 2.596530 1.165778 0.477801 14 6 0 2.482883 -0.799975 -0.113671 15 1 0 1.908693 -1.617548 -0.507538 16 1 0 3.473154 -1.061448 0.199399 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3872277 1.5820912 1.4625781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3002891399 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011811 -0.000346 -0.000013 Ang= 1.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007351 -0.000552 0.001767 Ang= -0.87 deg. Keep R1 ints in memory in canonical form, NReq=4722956. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683597936 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0003 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 -0.028301613 0.040943281 0.026513079 2 1 0.001345908 -0.000470275 -0.001685700 3 1 -0.004539194 0.000353116 -0.001502600 4 6 0.017909308 -0.038772190 -0.028548388 5 1 -0.003152266 0.003477183 -0.000055810 6 6 0.002203205 0.000459849 0.003252971 7 1 0.001474326 -0.003191360 -0.000687963 8 1 0.002872935 -0.001701204 0.000483177 9 6 -0.003907505 -0.000604897 -0.000980406 10 1 -0.002098857 0.002084750 -0.000564463 11 1 -0.000153415 0.002653336 -0.000426319 12 6 -0.014297310 -0.018849199 -0.023466487 13 1 0.003227221 -0.000358226 0.000447661 14 6 0.028085988 0.018863221 0.024633287 15 1 -0.002547101 -0.001509007 0.001603288 16 1 0.001878368 -0.003378379 0.000984673 ------------------------------------------------------------------- Cartesian Forces: Max 0.040943281 RMS 0.013572177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056436945 RMS 0.009317035 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 6 DE= 2.00D-03 DEPred=-5.13D-03 R=-3.91D-01 Trust test=-3.91D-01 RLast= 4.91D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58022. Iteration 1 RMS(Cart)= 0.06004124 RMS(Int)= 0.00114696 Iteration 2 RMS(Cart)= 0.00145334 RMS(Int)= 0.00006839 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00006837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 -0.00081 -0.00434 0.00000 -0.00434 2.03057 R2 2.01857 0.00473 0.00767 0.00000 0.00767 2.02623 R3 2.41605 0.05644 0.06231 0.00000 0.06231 2.47835 R4 2.03964 -0.00075 -0.00343 0.00000 -0.00343 2.03621 R5 2.81381 0.01809 0.03902 0.00000 0.03902 2.85283 R6 2.05193 0.00036 0.00133 0.00000 0.00133 2.05326 R7 2.04635 0.00043 -0.00013 0.00000 -0.00013 2.04622 R8 2.91807 0.00280 0.00334 0.00000 0.00334 2.92141 R9 2.04951 0.00011 -0.00093 0.00000 -0.00093 2.04857 R10 2.05395 -0.00106 -0.00227 0.00000 -0.00227 2.05168 R11 2.83152 0.01749 0.03496 0.00000 0.03496 2.86648 R12 2.03007 0.00118 0.00079 0.00000 0.00079 2.03086 R13 2.43567 0.04075 0.05502 0.00000 0.05502 2.49069 R14 2.02937 0.00092 -0.00023 0.00000 -0.00023 2.02913 R15 2.02388 0.00258 0.00308 0.00000 0.00308 2.02695 A1 2.00408 0.00155 0.02356 0.00000 0.02366 2.02774 A2 2.14082 -0.00155 -0.00687 0.00000 -0.00677 2.13405 A3 2.13795 0.00003 -0.01667 0.00000 -0.01657 2.12138 A4 2.11515 -0.00529 -0.02193 0.00000 -0.02188 2.09326 A5 2.18624 0.00152 -0.00455 0.00000 -0.00451 2.18174 A6 1.98163 0.00377 0.02651 0.00000 0.02656 2.00819 A7 1.91126 -0.00086 -0.00506 0.00000 -0.00518 1.90609 A8 1.90088 0.00047 0.01408 0.00000 0.01406 1.91494 A9 1.93091 0.00673 0.02146 0.00000 0.02145 1.95236 A10 1.87118 0.00154 0.00082 0.00000 0.00096 1.87214 A11 1.91857 -0.00394 -0.01944 0.00000 -0.01941 1.89916 A12 1.92996 -0.00408 -0.01287 0.00000 -0.01266 1.91730 A13 1.91203 -0.00477 -0.01338 0.00000 -0.01329 1.89875 A14 1.92045 -0.00367 -0.01110 0.00000 -0.01110 1.90936 A15 1.94232 0.00865 0.02378 0.00000 0.02375 1.96608 A16 1.86301 0.00179 0.00474 0.00000 0.00481 1.86781 A17 1.90000 -0.00047 0.00449 0.00000 0.00445 1.90445 A18 1.92419 -0.00185 -0.00939 0.00000 -0.00946 1.91474 A19 2.01530 0.00029 0.00758 0.00000 0.00760 2.02290 A20 2.16219 0.00561 0.01366 0.00000 0.01368 2.17587 A21 2.10569 -0.00589 -0.02144 0.00000 -0.02142 2.08427 A22 2.14608 -0.00139 -0.01252 0.00000 -0.01251 2.13357 A23 2.13493 -0.00027 -0.01127 0.00000 -0.01126 2.12367 A24 1.99954 0.00195 0.02314 0.00000 0.02315 2.02269 D1 3.11629 0.00095 0.00225 0.00000 0.00214 3.11842 D2 -0.04617 0.00138 0.02348 0.00000 0.02359 -0.02259 D3 0.00376 -0.00040 -0.03027 0.00000 -0.03038 -0.02662 D4 3.12449 0.00004 -0.00905 0.00000 -0.00894 3.11555 D5 -1.78550 -0.00185 0.07755 0.00000 0.07762 -1.70788 D6 0.25565 -0.00022 0.08371 0.00000 0.08388 0.33953 D7 2.38036 -0.00071 0.09153 0.00000 0.09154 2.47189 D8 1.33663 -0.00153 0.09773 0.00000 0.09764 1.43427 D9 -2.90541 0.00010 0.10389 0.00000 0.10390 -2.80151 D10 -0.78071 -0.00040 0.11171 0.00000 0.11156 -0.66914 D11 1.02103 -0.00213 -0.01552 0.00000 -0.01556 1.00546 D12 -1.02200 0.00066 -0.00739 0.00000 -0.00736 -1.02936 D13 3.12301 -0.00033 -0.00365 0.00000 -0.00364 3.11937 D14 -1.09198 -0.00284 -0.00987 0.00000 -0.00999 -1.10198 D15 -3.13501 -0.00006 -0.00175 0.00000 -0.00179 -3.13680 D16 1.01000 -0.00104 0.00199 0.00000 0.00193 1.01193 D17 3.12853 0.00021 0.00792 0.00000 0.00795 3.13648 D18 1.08550 0.00299 0.01604 0.00000 0.01616 1.10165 D19 -1.05267 0.00201 0.01979 0.00000 0.01987 -1.03280 D20 -2.11209 0.00057 -0.02915 0.00000 -0.02913 -2.14122 D21 1.02544 0.00108 -0.04334 0.00000 -0.04326 0.98217 D22 -0.00303 -0.00022 -0.02747 0.00000 -0.02755 -0.03057 D23 3.13450 0.00029 -0.04166 0.00000 -0.04167 3.09282 D24 2.03508 0.00062 -0.02451 0.00000 -0.02454 2.01054 D25 -1.11058 0.00112 -0.03870 0.00000 -0.03867 -1.14925 D26 -0.02747 0.00204 0.01947 0.00000 0.01951 -0.00795 D27 -3.08678 -0.00264 0.02739 0.00000 0.02744 -3.05934 D28 3.10986 0.00259 0.00504 0.00000 0.00499 3.11485 D29 0.05055 -0.00209 0.01297 0.00000 0.01292 0.06346 Item Value Threshold Converged? Maximum Force 0.056437 0.000450 NO RMS Force 0.009317 0.000300 NO Maximum Displacement 0.170993 0.001800 NO RMS Displacement 0.060089 0.001200 NO Predicted change in Energy=-2.146520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870898 -0.205766 0.091950 2 1 0 -2.391869 0.513816 0.730188 3 1 0 -3.904818 -0.027640 -0.129347 4 6 0 -2.233659 -1.243133 -0.395699 5 1 0 -2.756681 -1.953140 -1.014873 6 6 0 -0.774440 -1.551483 -0.161923 7 1 0 -0.194374 -1.200506 -1.010986 8 1 0 -0.423080 -1.015593 0.710917 9 6 0 -0.527950 -3.067008 0.018012 10 1 0 -0.890142 -3.586563 -0.861795 11 1 0 -1.107432 -3.428906 0.861803 12 6 0 0.937575 -3.400079 0.223488 13 1 0 1.365469 -4.089942 -0.480745 14 6 0 1.695787 -2.891762 1.174224 15 1 0 1.321721 -2.180699 1.886579 16 1 0 2.745742 -3.103607 1.231021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074530 0.000000 3 H 1.072237 1.822358 0.000000 4 C 1.311489 2.092730 2.083540 0.000000 5 H 2.071573 3.043714 2.410379 1.077514 0.000000 6 C 2.504105 2.770812 3.481728 1.509653 2.195023 7 H 3.061006 3.286270 3.990025 2.130512 2.670560 8 H 2.651556 2.493109 3.715453 2.134144 3.050087 9 C 3.698861 4.099230 4.545626 2.531230 2.697183 10 H 4.032717 4.647870 4.721301 2.741158 2.485049 11 H 3.753813 4.148753 4.514018 2.761757 2.901692 12 C 4.972464 5.163382 5.911566 3.884912 4.156284 13 H 5.775951 6.064531 6.663460 4.589693 4.673685 14 C 5.407449 5.338919 6.424117 4.541276 5.049517 15 H 4.969819 4.731638 6.001361 4.327650 5.010345 16 H 6.421963 6.303303 7.452659 5.558959 6.053451 6 7 8 9 10 6 C 0.000000 7 H 1.086541 0.000000 8 H 1.082812 1.746840 0.000000 9 C 1.545946 2.157299 2.167814 0.000000 10 H 2.155169 2.489903 3.049828 1.084058 0.000000 11 H 2.164166 3.050702 2.513002 1.085703 1.744379 12 C 2.548890 2.764662 2.788322 1.516878 2.133815 13 H 3.335361 3.326125 3.751078 2.209115 2.342300 14 C 3.111858 3.347865 2.867798 2.512477 3.363800 15 H 2.997693 3.413972 2.404991 2.774593 3.797677 16 H 4.091585 4.158446 3.830372 3.491388 4.222888 11 12 13 14 15 11 H 0.000000 12 C 2.142506 0.000000 13 H 2.890439 1.074686 0.000000 14 C 2.871266 1.318017 2.069703 0.000000 15 H 2.917014 2.097695 3.041602 1.073772 0.000000 16 H 3.884468 2.091049 2.410012 1.072618 1.819162 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 -2.858173 -0.493269 -0.141711 2 1 0 -2.746555 -1.561677 -0.115978 3 1 0 -3.843234 -0.125441 -0.351591 4 6 0 -1.853103 0.321197 0.073888 5 1 0 -2.002932 1.386768 0.017786 6 6 0 -0.445166 -0.109920 0.406907 7 1 0 -0.300377 -0.058144 1.482512 8 1 0 -0.299705 -1.141692 0.112339 9 6 0 0.609453 0.786383 -0.281836 10 1 0 0.445048 1.814378 0.020452 11 1 0 0.470179 0.745417 -1.357790 12 6 0 2.031228 0.387782 0.065429 13 1 0 2.639191 1.155431 0.508199 14 6 0 2.539726 -0.813833 -0.120907 15 1 0 1.965959 -1.620527 -0.536865 16 1 0 3.528636 -1.064548 0.210315 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3569307 1.5227939 1.4045713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5062157800 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004643 -0.000164 0.000073 Ang= 0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007163 0.000181 0.000086 Ang= -0.82 deg. Keep R1 ints in memory in canonical form, NReq=4722865. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687444460 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0017 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 -0.003713738 0.003850105 0.002053120 2 1 0.000587380 -0.000026695 -0.000261553 3 1 -0.001146782 0.000235483 0.000456703 4 6 0.002330689 -0.005943163 -0.001315309 5 1 -0.000565191 0.002052099 -0.001504518 6 6 0.000163514 0.001599831 -0.000309041 7 1 0.000573606 -0.001347609 -0.000190144 8 1 0.000393556 0.000271373 -0.000110118 9 6 -0.000444399 -0.002194111 0.002329381 10 1 -0.000501916 0.000016707 -0.000112665 11 1 -0.000680089 0.000917649 0.000006404 12 6 0.002126893 0.001306988 0.001092153 13 1 0.001186334 -0.000150375 -0.000061040 14 6 0.000702488 0.003937939 -0.005793009 15 1 -0.000845965 -0.001185879 0.001560168 16 1 -0.000166380 -0.003340340 0.002159467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005943163 RMS 0.001936680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006122762 RMS 0.001270307 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 6 9 ITU= 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00254 0.00421 0.02727 0.03492 0.03962 Eigenvalues --- 0.04111 0.05299 0.05331 0.09163 0.09366 Eigenvalues --- 0.12587 0.12771 0.14933 0.15731 0.16011 Eigenvalues --- 0.16018 0.16075 0.16889 0.21343 0.21942 Eigenvalues --- 0.21971 0.22396 0.27573 0.28421 0.28502 Eigenvalues --- 0.30185 0.36474 0.37109 0.37176 0.37225 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37242 Eigenvalues --- 0.37468 0.68662 RFO step: Lambda=-3.15188062D-03 EMin= 1.99918702D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.09466445 RMS(Int)= 0.00623241 Iteration 2 RMS(Cart)= 0.00746378 RMS(Int)= 0.00138484 Iteration 3 RMS(Cart)= 0.00005775 RMS(Int)= 0.00138396 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00138396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 0.00009 0.00000 0.00051 0.00051 2.03108 R2 2.02623 0.00105 0.00000 0.00709 0.00709 2.03333 R3 2.47835 0.00612 0.00001 0.01207 0.01208 2.49043 R4 2.03621 -0.00021 0.00000 -0.00161 -0.00162 2.03459 R5 2.85283 0.00255 0.00001 0.01154 0.01154 2.86437 R6 2.05326 0.00002 0.00000 0.00179 0.00179 2.05506 R7 2.04622 0.00017 0.00000 0.00144 0.00144 2.04766 R8 2.92141 0.00103 0.00000 0.01262 0.01262 2.93403 R9 2.04857 0.00025 0.00000 0.00299 0.00299 2.05156 R10 2.05168 0.00006 0.00000 0.00228 0.00228 2.05396 R11 2.86648 0.00264 0.00001 0.01188 0.01189 2.87838 R12 2.03086 0.00061 0.00000 0.00679 0.00679 2.03765 R13 2.49069 -0.00190 0.00001 -0.01004 -0.01004 2.48066 R14 2.02913 0.00054 0.00000 0.00669 0.00669 2.03582 R15 2.02695 0.00061 0.00000 0.00505 0.00505 2.03201 A1 2.02774 0.00007 0.00000 0.00274 0.00265 2.03040 A2 2.13405 -0.00101 0.00000 -0.01907 -0.01915 2.11490 A3 2.12138 0.00094 0.00000 0.01640 0.01631 2.13770 A4 2.09326 -0.00143 0.00000 -0.01932 -0.02078 2.07248 A5 2.18174 -0.00004 0.00000 -0.00452 -0.00605 2.17569 A6 2.00819 0.00147 0.00000 0.02389 0.02229 2.03048 A7 1.90609 0.00051 0.00000 0.02213 0.02215 1.92824 A8 1.91494 0.00003 0.00000 -0.01153 -0.01154 1.90340 A9 1.95236 0.00048 0.00000 0.00170 0.00165 1.95401 A10 1.87214 0.00020 0.00000 0.00070 0.00071 1.87285 A11 1.89916 -0.00075 0.00000 -0.00590 -0.00600 1.89317 A12 1.91730 -0.00048 0.00000 -0.00686 -0.00692 1.91037 A13 1.89875 -0.00067 0.00000 -0.00783 -0.00785 1.89089 A14 1.90936 -0.00091 0.00000 -0.00768 -0.00777 1.90159 A15 1.96608 0.00103 0.00000 0.00882 0.00882 1.97489 A16 1.86781 0.00019 0.00000 -0.00260 -0.00265 1.86516 A17 1.90445 -0.00011 0.00000 -0.00211 -0.00208 1.90237 A18 1.91474 0.00042 0.00000 0.01069 0.01070 1.92544 A19 2.02290 0.00060 0.00000 0.01260 0.00819 2.03109 A20 2.17587 0.00087 0.00000 0.00563 0.00137 2.17724 A21 2.08427 -0.00146 0.00000 -0.01554 -0.01971 2.06456 A22 2.13357 0.00007 0.00000 0.00777 0.00329 2.13686 A23 2.12367 -0.00002 0.00000 0.01123 0.00675 2.13042 A24 2.02269 0.00033 0.00000 -0.00571 -0.01020 2.01249 D1 3.11842 0.00047 0.00000 0.16414 0.16341 -3.00135 D2 -0.02259 0.00013 0.00000 0.05591 0.05665 0.03406 D3 -0.02662 0.00063 0.00000 0.18949 0.18875 0.16213 D4 3.11555 0.00030 0.00000 0.08126 0.08199 -3.08564 D5 -1.70788 -0.00091 0.00001 -0.11349 -0.11296 -1.82084 D6 0.33953 -0.00036 0.00001 -0.10639 -0.10596 0.23357 D7 2.47189 -0.00063 0.00002 -0.12204 -0.12160 2.35030 D8 1.43427 -0.00123 0.00002 -0.21701 -0.21738 1.21688 D9 -2.80151 -0.00068 0.00002 -0.20991 -0.21038 -3.01189 D10 -0.66914 -0.00094 0.00002 -0.22556 -0.22602 -0.89516 D11 1.00546 -0.00014 0.00000 0.00497 0.00498 1.01044 D12 -1.02936 0.00051 0.00000 0.01677 0.01672 -1.01264 D13 3.11937 -0.00007 0.00000 0.00260 0.00259 3.12196 D14 -1.10198 -0.00058 0.00000 -0.01985 -0.01980 -1.12177 D15 -3.13680 0.00007 0.00000 -0.00804 -0.00805 3.13833 D16 1.01193 -0.00051 0.00000 -0.02222 -0.02219 0.98974 D17 3.13648 -0.00011 0.00000 -0.01336 -0.01334 3.12314 D18 1.10165 0.00054 0.00000 -0.00156 -0.00159 1.10006 D19 -1.03280 -0.00004 0.00000 -0.01573 -0.01573 -1.04853 D20 -2.14122 -0.00006 0.00000 -0.00672 -0.00711 -2.14834 D21 0.98217 0.00088 -0.00001 0.16751 0.16796 1.15013 D22 -0.03057 -0.00031 0.00000 -0.01234 -0.01275 -0.04333 D23 3.09282 0.00063 -0.00001 0.16190 0.16232 -3.02805 D24 2.01054 0.00010 0.00000 -0.01058 -0.01104 1.99950 D25 -1.14925 0.00104 -0.00001 0.16365 0.16403 -0.98522 D26 -0.00795 0.00126 0.00000 -0.04201 -0.04128 -0.04923 D27 -3.05934 -0.00387 0.00000 -0.22549 -0.22443 2.99942 D28 3.11485 0.00225 0.00000 0.13821 0.13715 -3.03119 D29 0.06346 -0.00288 0.00000 -0.04528 -0.04600 0.01746 Item Value Threshold Converged? Maximum Force 0.006123 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.294857 0.001800 NO RMS Displacement 0.097287 0.001200 NO Predicted change in Energy=-2.242922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908091 -0.239373 0.124834 2 1 0 -2.400381 0.478522 0.742937 3 1 0 -3.968737 -0.102143 0.006702 4 6 0 -2.257803 -1.241501 -0.431649 5 1 0 -2.773482 -1.860371 -1.145981 6 6 0 -0.780208 -1.521432 -0.242223 7 1 0 -0.220358 -1.224611 -1.126021 8 1 0 -0.411394 -0.929284 0.586916 9 6 0 -0.504688 -3.024462 0.032785 10 1 0 -0.897473 -3.601478 -0.798712 11 1 0 -1.058321 -3.328788 0.917231 12 6 0 0.975744 -3.341046 0.200543 13 1 0 1.385310 -4.083368 -0.465711 14 6 0 1.726239 -2.908517 1.186887 15 1 0 1.352942 -2.244522 1.948700 16 1 0 2.731653 -3.259639 1.335574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074800 0.000000 3 H 1.075991 1.827281 0.000000 4 C 1.317880 2.087692 2.101805 0.000000 5 H 2.064153 3.029462 2.418404 1.076660 0.000000 6 C 2.511233 2.755960 3.499009 1.515761 2.214679 7 H 3.123978 3.338587 4.073492 2.152584 2.631165 8 H 2.631158 2.441788 3.698040 2.131708 3.073974 9 C 3.679883 4.045845 4.532137 2.543238 2.809275 10 H 4.024832 4.613222 4.725114 2.748586 2.582917 11 H 3.687008 4.040683 4.439688 2.759529 3.058574 12 C 4.970944 5.126550 5.914048 3.906864 4.249968 13 H 5.792955 6.050052 6.688733 4.620567 4.764456 14 C 5.452459 5.357063 6.457657 4.612071 5.175749 15 H 5.050101 4.791270 6.056519 4.439549 5.172234 16 H 6.511115 6.376742 7.525351 5.664859 6.198596 6 7 8 9 10 6 C 0.000000 7 H 1.087489 0.000000 8 H 1.083574 1.748675 0.000000 9 C 1.552623 2.159430 2.169225 0.000000 10 H 2.156392 2.493013 3.049076 1.085641 0.000000 11 H 2.165229 3.050347 2.507039 1.086907 1.744905 12 C 2.567178 2.769427 2.808920 1.523171 2.138990 13 H 3.361983 3.344648 3.779473 2.223033 2.356736 14 C 3.201349 3.460394 2.974358 2.514445 3.362539 15 H 3.142186 3.601306 2.587893 2.780257 3.801839 16 H 4.224213 4.349156 3.983690 3.496638 4.224049 11 12 13 14 15 11 H 0.000000 12 C 2.156667 0.000000 13 H 2.907447 1.078276 0.000000 14 C 2.828978 1.312707 2.056110 0.000000 15 H 2.837913 2.097784 3.035092 1.077311 0.000000 16 H 3.813620 2.092400 2.394952 1.075291 1.818579 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 -2.855972 -0.519364 -0.164697 2 1 0 -2.710279 -1.577198 -0.042406 3 1 0 -3.828947 -0.207406 -0.501980 4 6 0 -1.879512 0.334984 0.066438 5 1 0 -2.100978 1.388599 0.059776 6 6 0 -0.472607 -0.053900 0.474996 7 1 0 -0.317814 0.136178 1.534497 8 1 0 -0.339034 -1.117300 0.315396 9 6 0 0.602066 0.728467 -0.327263 10 1 0 0.440163 1.790343 -0.169711 11 1 0 0.456531 0.541254 -1.387989 12 6 0 2.027085 0.378220 0.081022 13 1 0 2.646931 1.197850 0.407639 14 6 0 2.589084 -0.794870 -0.095662 15 1 0 2.057368 -1.633088 -0.514311 16 1 0 3.635186 -0.960462 0.090084 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3967881 1.4923543 1.3899598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5475346911 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 0.029194 0.000835 -0.003483 Ang= 3.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686165373 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0019 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 0.000779686 -0.002587769 0.004163011 2 1 -0.001644731 -0.001768135 0.003845048 3 1 0.002945831 0.001767695 -0.004263405 4 6 0.001411046 0.006951089 -0.008117119 5 1 -0.000384261 -0.005916416 0.004563679 6 6 -0.000020632 0.001136134 0.000167156 7 1 -0.001675981 -0.000706660 -0.000137902 8 1 0.000950641 -0.000159378 -0.000245936 9 6 -0.000731652 0.002929823 -0.003812845 10 1 0.000143472 0.000297412 0.000686810 11 1 0.002227249 0.000644188 -0.000393994 12 6 -0.005851967 -0.012270325 0.003368902 13 1 -0.000469043 0.005096685 -0.003154415 14 6 0.001856679 0.000723455 0.009512341 15 1 0.000298555 0.000895026 -0.002683033 16 1 0.000165109 0.002967176 -0.003498296 ------------------------------------------------------------------- Cartesian Forces: Max 0.012270325 RMS 0.003647848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765147 RMS 0.002040722 Search for a local minimum. Step number 10 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 8 6 10 9 DE= 1.28D-03 DEPred=-2.24D-03 R=-5.70D-01 Trust test=-5.70D-01 RLast= 6.44D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00237 0.00237 0.00238 0.00261 Eigenvalues --- 0.00280 0.01705 0.02810 0.03789 0.04105 Eigenvalues --- 0.04474 0.05319 0.05345 0.09183 0.09342 Eigenvalues --- 0.12640 0.12847 0.15078 0.15901 0.15998 Eigenvalues --- 0.16037 0.16042 0.16918 0.21357 0.21943 Eigenvalues --- 0.22072 0.22496 0.27522 0.28423 0.28498 Eigenvalues --- 0.30335 0.36549 0.37117 0.37200 0.37225 Eigenvalues --- 0.37229 0.37230 0.37230 0.37235 0.37254 Eigenvalues --- 0.37548 0.67879 RFO step: Lambda=-1.86492821D-03 EMin= 1.77506675D-03 Quartic linear search produced a step of -0.64655. Iteration 1 RMS(Cart)= 0.07901976 RMS(Int)= 0.00819455 Iteration 2 RMS(Cart)= 0.00931828 RMS(Int)= 0.00072153 Iteration 3 RMS(Cart)= 0.00012513 RMS(Int)= 0.00071044 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00071044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 0.00025 -0.00033 -0.00010 -0.00043 2.03065 R2 2.03333 -0.00221 -0.00459 0.00099 -0.00360 2.02973 R3 2.49043 -0.00141 -0.00781 0.01829 0.01048 2.50092 R4 2.03459 0.00056 0.00104 -0.00090 0.00015 2.03474 R5 2.86437 -0.00334 -0.00746 0.00338 -0.00408 2.86029 R6 2.05506 -0.00094 -0.00116 -0.00114 -0.00230 2.05276 R7 2.04766 0.00005 -0.00093 0.00072 -0.00021 2.04745 R8 2.93403 -0.00166 -0.00816 0.00315 -0.00501 2.92902 R9 2.05156 -0.00074 -0.00193 0.00038 -0.00156 2.05000 R10 2.05396 -0.00164 -0.00147 -0.00124 -0.00271 2.05124 R11 2.87838 -0.00296 -0.00769 0.00390 -0.00379 2.87458 R12 2.03765 -0.00174 -0.00439 -0.00026 -0.00465 2.03300 R13 2.48066 0.00534 0.00649 -0.01396 -0.00747 2.47319 R14 2.03582 -0.00145 -0.00432 0.00058 -0.00375 2.03207 R15 2.03201 -0.00130 -0.00327 0.00075 -0.00252 2.02949 A1 2.03040 -0.00018 -0.00172 0.00187 -0.00106 2.02933 A2 2.11490 0.00210 0.01238 -0.00286 0.00832 2.12322 A3 2.13770 -0.00192 -0.01055 -0.00101 -0.01277 2.12493 A4 2.07248 0.00265 0.01343 -0.00078 0.01216 2.08464 A5 2.17569 -0.00040 0.00391 -0.00512 -0.00171 2.17398 A6 2.03048 -0.00203 -0.01441 0.00900 -0.00591 2.02456 A7 1.92824 -0.00059 -0.01432 0.00408 -0.01027 1.91797 A8 1.90340 0.00155 0.00746 0.00621 0.01370 1.91709 A9 1.95401 -0.00169 -0.00107 -0.00185 -0.00292 1.95109 A10 1.87285 0.00000 -0.00046 0.00269 0.00225 1.87511 A11 1.89317 0.00108 0.00388 -0.00614 -0.00225 1.89091 A12 1.91037 -0.00029 0.00448 -0.00494 -0.00044 1.90993 A13 1.89089 0.00049 0.00508 -0.00442 0.00068 1.89157 A14 1.90159 0.00108 0.00502 -0.00669 -0.00164 1.89995 A15 1.97489 -0.00194 -0.00570 0.00101 -0.00470 1.97020 A16 1.86516 0.00006 0.00171 0.00166 0.00341 1.86857 A17 1.90237 0.00103 0.00134 0.00468 0.00601 1.90838 A18 1.92544 -0.00060 -0.00692 0.00369 -0.00325 1.92219 A19 2.03109 -0.00062 -0.00529 0.00694 0.00029 2.03138 A20 2.17724 -0.00112 -0.00088 0.00117 -0.00107 2.17617 A21 2.06456 0.00230 0.01274 -0.00042 0.01098 2.07554 A22 2.13686 -0.00042 -0.00213 -0.00547 -0.00482 2.13204 A23 2.13042 -0.00063 -0.00436 -0.00246 -0.00405 2.12637 A24 2.01249 0.00145 0.00659 0.00109 0.01047 2.02295 D1 -3.00135 -0.00508 -0.10565 -0.14848 -0.25391 3.02792 D2 0.03406 -0.00256 -0.03663 -0.11167 -0.14840 -0.11434 D3 0.16213 -0.00549 -0.12204 -0.03494 -0.15688 0.00525 D4 -3.08564 -0.00297 -0.05301 0.00186 -0.05137 -3.13701 D5 -1.82084 -0.00222 0.07304 -0.22849 -0.15557 -1.97641 D6 0.23357 -0.00164 0.06851 -0.21907 -0.15067 0.08290 D7 2.35030 -0.00205 0.07862 -0.22225 -0.14374 2.20656 D8 1.21688 0.00050 0.14055 -0.19300 -0.05234 1.16454 D9 -3.01189 0.00108 0.13602 -0.18358 -0.04744 -3.05934 D10 -0.89516 0.00067 0.14613 -0.18676 -0.04051 -0.93568 D11 1.01044 -0.00038 -0.00322 -0.01007 -0.01329 0.99715 D12 -1.01264 -0.00129 -0.01081 -0.00605 -0.01683 -1.02947 D13 3.12196 0.00002 -0.00167 -0.00659 -0.00826 3.11370 D14 -1.12177 0.00072 0.01280 -0.00980 0.00297 -1.11881 D15 3.13833 -0.00020 0.00521 -0.00578 -0.00057 3.13777 D16 0.98974 0.00111 0.01434 -0.00632 0.00800 0.99775 D17 3.12314 0.00027 0.00862 -0.00682 0.00179 3.12493 D18 1.10006 -0.00065 0.00103 -0.00280 -0.00175 1.09831 D19 -1.04853 0.00067 0.01017 -0.00334 0.00682 -1.04171 D20 -2.14834 0.00231 0.00460 0.12711 0.13184 -2.01650 D21 1.15013 -0.00212 -0.10859 0.06890 -0.03984 1.11029 D22 -0.04333 0.00239 0.00825 0.12544 0.13382 0.09050 D23 -3.02805 -0.00204 -0.10495 0.06724 -0.03785 -3.06590 D24 1.99950 0.00273 0.00714 0.13235 0.13964 2.13914 D25 -0.98522 -0.00171 -0.10605 0.07414 -0.03203 -1.01725 D26 -0.04923 0.00024 0.02669 0.04382 0.07037 0.02114 D27 2.99942 0.00577 0.14511 -0.04899 0.09583 3.09525 D28 -3.03119 -0.00403 -0.08868 -0.01602 -0.10441 -3.13560 D29 0.01746 0.00150 0.02974 -0.10883 -0.07895 -0.06149 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.002041 0.000300 NO Maximum Displacement 0.380736 0.001800 NO RMS Displacement 0.083973 0.001200 NO Predicted change in Energy=-1.843160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885403 -0.258782 0.142486 2 1 0 -2.440734 0.301477 0.944414 3 1 0 -3.927723 -0.077719 -0.043117 4 6 0 -2.220501 -1.211670 -0.491052 5 1 0 -2.731972 -1.821440 -1.216271 6 6 0 -0.755542 -1.525328 -0.275414 7 1 0 -0.190682 -1.287143 -1.172179 8 1 0 -0.362785 -0.913344 0.527772 9 6 0 -0.530820 -3.021917 0.059448 10 1 0 -0.944792 -3.618631 -0.746397 11 1 0 -1.088943 -3.268218 0.957268 12 6 0 0.937855 -3.372916 0.243123 13 1 0 1.358593 -4.058550 -0.471208 14 6 0 1.706723 -2.890160 1.185793 15 1 0 1.339398 -2.205918 1.929576 16 1 0 2.728279 -3.201753 1.298572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074574 0.000000 3 H 1.074087 1.824868 0.000000 4 C 1.323428 2.097303 2.097879 0.000000 5 H 2.076454 3.043050 2.417989 1.076738 0.000000 6 C 2.512984 2.768586 3.494605 1.513600 2.208884 7 H 3.169762 3.473674 4.086925 2.142381 2.597224 8 H 2.634483 2.442797 3.705802 2.139652 3.078859 9 C 3.631236 3.933940 4.496418 2.536743 2.813126 10 H 3.980536 4.523707 4.683005 2.736073 2.577730 11 H 3.598311 3.817096 4.386197 2.758159 3.084961 12 C 4.932064 5.040619 5.883375 3.896820 4.243175 13 H 5.729429 5.953882 6.631396 4.573296 4.721494 14 C 5.394466 5.238913 6.416154 4.588271 5.158885 15 H 4.983370 4.641872 6.013594 4.418241 5.159480 16 H 6.442906 6.254338 7.474094 5.626154 6.167985 6 7 8 9 10 6 C 0.000000 7 H 1.086272 0.000000 8 H 1.083463 1.749051 0.000000 9 C 1.549971 2.154539 2.166482 0.000000 10 H 2.153963 2.487128 3.046443 1.084816 0.000000 11 H 2.160631 3.044023 2.501440 1.085471 1.745292 12 C 2.559307 2.761725 2.796816 1.521165 2.141000 13 H 3.305317 3.251509 3.722019 2.219479 2.361110 14 C 3.171852 3.424886 2.936606 2.508508 3.360737 15 H 3.116723 3.578573 2.556018 2.767842 3.791320 16 H 4.174307 4.276760 3.922451 3.491345 4.224586 11 12 13 14 15 11 H 0.000000 12 C 2.151482 0.000000 13 H 2.942040 1.075817 0.000000 14 C 2.830353 1.308755 2.057178 0.000000 15 H 2.823243 2.089796 3.032553 1.075327 0.000000 16 H 3.833025 2.085399 2.396301 1.073958 1.821770 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 -2.821348 -0.538183 -0.180651 2 1 0 -2.608656 -1.587255 -0.275095 3 1 0 -3.813534 -0.228025 -0.450895 4 6 0 -1.876679 0.337295 0.123651 5 1 0 -2.104677 1.389470 0.106050 6 6 0 -0.458743 -0.028020 0.507040 7 1 0 -0.277467 0.234116 1.545505 8 1 0 -0.316320 -1.097927 0.412662 9 6 0 0.583162 0.710332 -0.371412 10 1 0 0.414580 1.777856 -0.277608 11 1 0 0.411969 0.451056 -1.411468 12 6 0 2.018355 0.390730 0.018483 13 1 0 2.604333 1.209236 0.398036 14 6 0 2.565698 -0.795294 -0.062778 15 1 0 2.029917 -1.648327 -0.439079 16 1 0 3.597188 -0.961361 0.185888 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1396454 1.5153681 1.4137052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1248888101 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999038 0.043546 0.000086 -0.005088 Ang= 5.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.014039 -0.000818 -0.001515 Ang= 1.62 deg. Keep R1 ints in memory in canonical form, NReq=4722853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688235967 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 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 0.001283512 -0.013752235 0.002813522 2 1 0.001713540 0.004075380 -0.003831056 3 1 0.000843119 0.000709988 -0.000932590 4 6 -0.001914604 0.008007816 0.003510773 5 1 0.001189313 0.001580196 -0.002368532 6 6 -0.000814867 -0.000377767 0.000759334 7 1 -0.000805474 0.000289386 -0.000316015 8 1 -0.000056194 0.000314807 -0.000374753 9 6 -0.000817963 -0.001159969 0.000025775 10 1 0.000123264 -0.000505524 0.000570411 11 1 0.000782946 0.000346754 -0.000013017 12 6 -0.005611103 -0.001622191 -0.009628138 13 1 -0.001001211 -0.000656074 0.000070380 14 6 0.004296767 -0.000008512 0.012030258 15 1 0.000202330 0.000330425 -0.000308199 16 1 0.000586625 0.002427520 -0.002008153 ------------------------------------------------------------------- Cartesian Forces: Max 0.013752235 RMS 0.003629721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010998673 RMS 0.002105930 Search for a local minimum. Step number 11 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 8 10 9 11 DE= -7.92D-04 DEPred=-1.84D-03 R= 4.29D-01 Trust test= 4.29D-01 RLast= 7.55D-01 DXMaxT set to 1.78D-01 ITU= 0 -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00237 0.00237 0.00238 0.00241 Eigenvalues --- 0.00602 0.02622 0.03531 0.03887 0.04129 Eigenvalues --- 0.04596 0.05324 0.05358 0.09105 0.09247 Eigenvalues --- 0.12560 0.12797 0.14805 0.15828 0.15985 Eigenvalues --- 0.16020 0.16040 0.16480 0.21330 0.21958 Eigenvalues --- 0.21984 0.22296 0.27432 0.28429 0.28500 Eigenvalues --- 0.36329 0.36717 0.37095 0.37194 0.37218 Eigenvalues --- 0.37225 0.37229 0.37230 0.37231 0.37244 Eigenvalues --- 0.40733 0.57082 RFO step: Lambda=-2.26369665D-03 EMin= 9.35424072D-04 Quartic linear search produced a step of -0.30956. Iteration 1 RMS(Cart)= 0.05181674 RMS(Int)= 0.00623664 Iteration 2 RMS(Cart)= 0.00533602 RMS(Int)= 0.00383853 Iteration 3 RMS(Cart)= 0.00005105 RMS(Int)= 0.00383812 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00383812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03065 -0.00003 -0.00003 0.00088 0.00085 2.03150 R2 2.02973 -0.00054 -0.00108 0.00085 -0.00023 2.02950 R3 2.50092 -0.00932 -0.00698 0.01755 0.01057 2.51148 R4 2.03474 0.00014 0.00045 0.00057 0.00103 2.03577 R5 2.86029 -0.00277 -0.00231 0.00634 0.00403 2.86432 R6 2.05276 -0.00009 0.00016 -0.00168 -0.00152 2.05123 R7 2.04745 -0.00012 -0.00038 0.00107 0.00069 2.04814 R8 2.92902 0.00077 -0.00235 0.00279 0.00044 2.92946 R9 2.05000 -0.00019 -0.00044 -0.00033 -0.00077 2.04923 R10 2.05124 -0.00049 0.00014 -0.00291 -0.00278 2.04846 R11 2.87458 -0.00156 -0.00251 0.00885 0.00634 2.88093 R12 2.03300 -0.00002 -0.00066 0.00012 -0.00054 2.03246 R13 2.47319 0.01100 0.00542 0.00784 0.01326 2.48644 R14 2.03207 -0.00007 -0.00091 0.00022 -0.00069 2.03139 R15 2.02949 -0.00036 -0.00078 0.00079 0.00001 2.02949 A1 2.02933 0.00006 -0.00049 0.01095 -0.00800 2.02134 A2 2.12322 0.00066 0.00335 0.00842 -0.00616 2.11706 A3 2.12493 -0.00012 -0.00110 0.01306 -0.00597 2.11896 A4 2.08464 0.00040 0.00267 -0.00729 -0.00517 2.07947 A5 2.17398 0.00044 0.00240 0.00244 0.00429 2.17827 A6 2.02456 -0.00084 -0.00507 0.00489 -0.00074 2.02383 A7 1.91797 -0.00062 -0.00368 -0.00700 -0.01067 1.90730 A8 1.91709 0.00020 -0.00067 0.01344 0.01279 1.92988 A9 1.95109 -0.00049 0.00039 0.00233 0.00270 1.95379 A10 1.87511 -0.00009 -0.00092 0.00428 0.00341 1.87851 A11 1.89091 0.00085 0.00255 -0.00644 -0.00391 1.88700 A12 1.90993 0.00018 0.00228 -0.00683 -0.00459 1.90534 A13 1.89157 0.00073 0.00222 -0.00447 -0.00225 1.88932 A14 1.89995 0.00077 0.00291 -0.00737 -0.00446 1.89549 A15 1.97020 -0.00171 -0.00128 0.00224 0.00095 1.97115 A16 1.86857 -0.00021 -0.00024 0.00491 0.00470 1.87327 A17 1.90838 0.00035 -0.00122 0.00612 0.00490 1.91328 A18 1.92219 0.00014 -0.00231 -0.00132 -0.00364 1.91855 A19 2.03138 -0.00052 -0.00262 0.00361 0.00012 2.03150 A20 2.17617 -0.00080 -0.00009 0.00113 0.00018 2.17635 A21 2.07554 0.00133 0.00270 -0.00570 -0.00385 2.07169 A22 2.13204 0.00016 0.00047 -0.00407 -0.00305 2.12899 A23 2.12637 -0.00002 -0.00084 -0.00547 -0.00576 2.12061 A24 2.02295 0.00003 -0.00008 0.00370 0.00417 2.02712 D1 3.02792 0.00515 0.02802 0.15216 0.17836 -3.07691 D2 -0.11434 0.00494 0.02840 0.21633 0.24281 0.12847 D3 0.00525 -0.00104 -0.00987 -0.18502 -0.19297 -0.18772 D4 -3.13701 -0.00126 -0.00948 -0.12084 -0.12851 3.01766 D5 -1.97641 0.00001 0.08313 -0.23664 -0.15351 -2.12992 D6 0.08290 -0.00036 0.07944 -0.22753 -0.14815 -0.06525 D7 2.20656 -0.00032 0.08214 -0.22532 -0.14320 2.06336 D8 1.16454 -0.00019 0.08350 -0.17446 -0.09091 1.07363 D9 -3.05934 -0.00056 0.07981 -0.16535 -0.08555 3.13830 D10 -0.93568 -0.00053 0.08251 -0.16314 -0.08060 -1.01627 D11 0.99715 0.00003 0.00257 -0.01796 -0.01539 0.98176 D12 -1.02947 -0.00054 0.00003 -0.01739 -0.01734 -1.04680 D13 3.11370 -0.00012 0.00175 -0.01190 -0.01015 3.10356 D14 -1.11881 0.00055 0.00521 -0.00639 -0.00119 -1.12000 D15 3.13777 -0.00002 0.00267 -0.00582 -0.00314 3.13462 D16 0.99775 0.00040 0.00439 -0.00034 0.00405 1.00180 D17 3.12493 0.00008 0.00358 -0.00412 -0.00056 3.12437 D18 1.09831 -0.00049 0.00103 -0.00355 -0.00251 1.09580 D19 -1.04171 -0.00007 0.00276 0.00194 0.00468 -1.03702 D20 -2.01650 0.00033 -0.03861 0.15507 0.11648 -1.90002 D21 1.11029 0.00053 -0.03966 0.07789 0.03820 1.14850 D22 0.09050 0.00038 -0.03748 0.15514 0.11769 0.20819 D23 -3.06590 0.00058 -0.03853 0.07796 0.03942 -3.02648 D24 2.13914 0.00042 -0.03981 0.16397 0.12418 2.26332 D25 -1.01725 0.00062 -0.04086 0.08679 0.04591 -0.97134 D26 0.02114 -0.00051 -0.00901 0.11301 0.10397 0.12510 D27 3.09525 0.00265 0.03981 0.00509 0.04481 3.14006 D28 -3.13560 -0.00032 -0.01013 0.03410 0.02406 -3.11154 D29 -0.06149 0.00284 0.03868 -0.07382 -0.03510 -0.09659 Item Value Threshold Converged? Maximum Force 0.010999 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.165310 0.001800 NO RMS Displacement 0.051710 0.001200 NO Predicted change in Energy=-1.841382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919368 -0.331153 0.205928 2 1 0 -2.444147 0.302566 0.932733 3 1 0 -3.923419 -0.062011 -0.063965 4 6 0 -2.219808 -1.204305 -0.511368 5 1 0 -2.720892 -1.779402 -1.272099 6 6 0 -0.754360 -1.525132 -0.294619 7 1 0 -0.204490 -1.324289 -1.208698 8 1 0 -0.337917 -0.896453 0.483853 9 6 0 -0.536609 -3.013072 0.081878 10 1 0 -0.973648 -3.627954 -0.697132 11 1 0 -1.077068 -3.220552 0.998345 12 6 0 0.934753 -3.373358 0.253493 13 1 0 1.366671 -3.996233 -0.509556 14 6 0 1.716798 -2.898363 1.199027 15 1 0 1.336388 -2.293396 2.002053 16 1 0 2.748066 -3.188905 1.272940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075026 0.000000 3 H 1.073963 1.820596 0.000000 4 C 1.329019 2.099147 2.099356 0.000000 5 H 2.078794 3.045073 2.419730 1.077281 0.000000 6 C 2.522576 2.775294 3.498122 1.515733 2.210739 7 H 3.218393 3.499779 4.090745 2.135924 2.558012 8 H 2.657197 2.464822 3.721857 2.150988 3.088938 9 C 3.589654 3.918688 4.494498 2.541011 2.850664 10 H 3.933223 4.501980 4.670975 2.731575 2.607795 11 H 3.517189 3.779626 4.382533 2.765925 3.151823 12 C 4.910349 5.038924 5.887923 3.903980 4.269879 13 H 5.684616 5.923024 6.607700 4.545074 4.712109 14 C 5.391739 5.256456 6.438329 4.614342 5.201118 15 H 5.018758 4.709025 6.075614 4.488868 5.238872 16 H 6.436231 6.266194 7.488223 5.639340 6.194628 6 7 8 9 10 6 C 0.000000 7 H 1.085466 0.000000 8 H 1.083827 1.750879 0.000000 9 C 1.550204 2.151250 2.163594 0.000000 10 H 2.152201 2.481971 3.043022 1.084408 0.000000 11 H 2.156467 3.037803 2.492486 1.084001 1.746802 12 C 2.563098 2.763071 2.794247 1.524521 2.147208 13 H 3.263635 3.177520 3.674387 2.222358 2.376532 14 C 3.197400 3.459219 2.956514 2.517742 3.371383 15 H 3.199401 3.690853 2.657006 2.777252 3.795117 16 H 4.182388 4.284029 3.924447 3.498376 4.233805 11 12 13 14 15 11 H 0.000000 12 C 2.150716 0.000000 13 H 2.974442 1.075533 0.000000 14 C 2.819533 1.315769 2.060865 0.000000 15 H 2.773413 2.094061 3.034593 1.074964 0.000000 16 H 3.835108 2.088396 2.395271 1.073961 1.823835 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 -2.799532 -0.551186 -0.231177 2 1 0 -2.606639 -1.607256 -0.174716 3 1 0 -3.824589 -0.270635 -0.385925 4 6 0 -1.887549 0.338433 0.147185 5 1 0 -2.138814 1.385903 0.132858 6 6 0 -0.460973 0.003635 0.534789 7 1 0 -0.272621 0.353175 1.545027 8 1 0 -0.305084 -1.068869 0.524091 9 6 0 0.568796 0.677087 -0.408169 10 1 0 0.388433 1.746357 -0.399769 11 1 0 0.392188 0.327762 -1.419029 12 6 0 2.012926 0.398299 -0.007005 13 1 0 2.562629 1.225341 0.406031 14 6 0 2.583618 -0.786838 -0.038787 15 1 0 2.093333 -1.643638 -0.464301 16 1 0 3.607452 -0.924723 0.254712 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0134765 1.5101775 1.4163438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7657157743 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.018744 0.000042 -0.002508 Ang= 2.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687031911 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0020 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 0.014746515 0.004963043 -0.021744777 2 1 -0.001259140 -0.004011254 0.004176692 3 1 -0.002816137 -0.006201437 0.005296498 4 6 -0.007575622 0.002496530 0.015464801 5 1 0.001544526 0.001473021 -0.001748058 6 6 -0.000239184 0.001080944 -0.001473575 7 1 0.000368026 0.000958429 -0.000397894 8 1 -0.001216218 0.000483232 -0.000676946 9 6 -0.000349418 -0.003897713 0.003055393 10 1 0.000366601 -0.001280993 0.000838195 11 1 -0.000365536 -0.000014328 0.000419426 12 6 -0.000372068 0.009086325 -0.008801375 13 1 -0.001255410 -0.001566047 0.000207648 14 6 -0.002853631 -0.009308683 0.008519707 15 1 0.000779758 0.002901386 -0.001528073 16 1 0.000496938 0.002837545 -0.001607663 ------------------------------------------------------------------- Cartesian Forces: Max 0.021744777 RMS 0.005632791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015689222 RMS 0.002857747 Search for a local minimum. Step number 12 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 8 10 12 11 DE= 1.20D-03 DEPred=-1.84D-03 R=-6.54D-01 Trust test=-6.54D-01 RLast= 5.45D-01 DXMaxT set to 8.92D-02 ITU= -1 0 -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00241 0.00246 0.00249 Eigenvalues --- 0.01848 0.02852 0.03821 0.04094 0.04295 Eigenvalues --- 0.05235 0.05355 0.05416 0.09138 0.09264 Eigenvalues --- 0.12597 0.12805 0.14921 0.15705 0.15998 Eigenvalues --- 0.16021 0.16044 0.16464 0.21366 0.21848 Eigenvalues --- 0.21989 0.22296 0.26121 0.28425 0.28501 Eigenvalues --- 0.31471 0.36591 0.37108 0.37197 0.37222 Eigenvalues --- 0.37228 0.37230 0.37230 0.37231 0.37253 Eigenvalues --- 0.37813 0.66688 RFO step: Lambda=-2.38012501D-03 EMin= 1.58911644D-03 Quartic linear search produced a step of -0.64788. Iteration 1 RMS(Cart)= 0.04338397 RMS(Int)= 0.00326472 Iteration 2 RMS(Cart)= 0.00305874 RMS(Int)= 0.00118816 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00118814 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03150 -0.00010 -0.00055 -0.00108 -0.00163 2.02987 R2 2.02950 -0.00025 0.00015 -0.00009 0.00007 2.02956 R3 2.51148 -0.01569 -0.00685 -0.02553 -0.03238 2.47910 R4 2.03577 -0.00027 -0.00067 -0.00057 -0.00124 2.03453 R5 2.86432 -0.00496 -0.00261 -0.00428 -0.00689 2.85743 R6 2.05123 0.00070 0.00099 0.00143 0.00242 2.05365 R7 2.04814 -0.00067 -0.00045 -0.00093 -0.00138 2.04676 R8 2.92946 0.00096 -0.00028 0.00271 0.00243 2.93189 R9 2.04923 -0.00002 0.00050 -0.00056 -0.00006 2.04917 R10 2.04846 0.00054 0.00180 -0.00078 0.00102 2.04948 R11 2.88093 -0.00439 -0.00411 -0.00116 -0.00527 2.87566 R12 2.03246 0.00026 0.00035 -0.00045 -0.00010 2.03236 R13 2.48644 0.00164 -0.00859 0.04882 0.04024 2.52668 R14 2.03139 0.00022 0.00045 -0.00111 -0.00067 2.03072 R15 2.02949 -0.00040 0.00000 -0.00123 -0.00123 2.02826 A1 2.02134 0.00029 0.00518 0.00045 0.00960 2.03093 A2 2.11706 0.00108 0.00399 0.00408 0.01204 2.12910 A3 2.11896 0.00123 0.00387 -0.00366 0.00417 2.12313 A4 2.07947 0.00141 0.00335 0.00059 0.00425 2.08372 A5 2.17827 -0.00073 -0.00278 0.00298 0.00051 2.17877 A6 2.02383 -0.00064 0.00048 -0.00470 -0.00391 2.01991 A7 1.90730 0.00056 0.00691 -0.00139 0.00552 1.91282 A8 1.92988 -0.00038 -0.00829 0.00060 -0.00770 1.92219 A9 1.95379 -0.00211 -0.00175 -0.00154 -0.00328 1.95051 A10 1.87851 -0.00051 -0.00221 -0.00049 -0.00270 1.87581 A11 1.88700 0.00127 0.00253 0.00378 0.00632 1.89332 A12 1.90534 0.00126 0.00297 -0.00085 0.00212 1.90746 A13 1.88932 0.00195 0.00146 0.00266 0.00410 1.89342 A14 1.89549 0.00139 0.00289 0.00347 0.00637 1.90185 A15 1.97115 -0.00415 -0.00062 -0.00718 -0.00780 1.96335 A16 1.87327 -0.00083 -0.00304 0.00063 -0.00243 1.87084 A17 1.91328 0.00041 -0.00318 0.00067 -0.00251 1.91078 A18 1.91855 0.00140 0.00236 0.00017 0.00255 1.92110 A19 2.03150 -0.00023 -0.00008 0.00134 -0.00126 2.03025 A20 2.17635 -0.00170 -0.00012 -0.00049 -0.00314 2.17321 A21 2.07169 0.00208 0.00249 0.00679 0.00675 2.07844 A22 2.12899 0.00038 0.00197 0.00305 0.00191 2.13090 A23 2.12061 0.00055 0.00373 -0.00043 0.00019 2.12080 A24 2.02712 -0.00034 -0.00270 0.00974 0.00393 2.03105 D1 -3.07691 -0.00476 -0.11556 0.04371 -0.07185 3.13443 D2 0.12847 -0.00545 -0.15732 0.06606 -0.09123 0.03724 D3 -0.18772 0.00777 0.12502 0.04793 0.17293 -0.01479 D4 3.01766 0.00708 0.08326 0.07028 0.15354 -3.11198 D5 -2.12992 0.00059 0.09946 -0.08145 0.01801 -2.11192 D6 -0.06525 0.00008 0.09598 -0.08254 0.01345 -0.05180 D7 2.06336 -0.00003 0.09278 -0.08428 0.00850 2.07186 D8 1.07363 -0.00015 0.05890 -0.05990 -0.00101 1.07262 D9 3.13830 -0.00065 0.05542 -0.06099 -0.00556 3.13274 D10 -1.01627 -0.00077 0.05222 -0.06272 -0.01051 -1.02678 D11 0.98176 0.00093 0.00997 -0.00226 0.00771 0.98947 D12 -1.04680 0.00012 0.01123 -0.00629 0.00493 -1.04187 D13 3.10356 0.00012 0.00657 -0.00421 0.00237 3.10592 D14 -1.12000 0.00070 0.00077 -0.00208 -0.00130 -1.12130 D15 3.13462 -0.00011 0.00204 -0.00611 -0.00408 3.13054 D16 1.00180 -0.00011 -0.00262 -0.00402 -0.00665 0.99515 D17 3.12437 -0.00009 0.00036 -0.00314 -0.00277 3.12160 D18 1.09580 -0.00089 0.00163 -0.00716 -0.00555 1.09026 D19 -1.03702 -0.00090 -0.00303 -0.00508 -0.00811 -1.04513 D20 -1.90002 -0.00037 -0.07546 0.06191 -0.01343 -1.91345 D21 1.14850 0.00163 -0.02475 0.15976 0.13487 1.28337 D22 0.20819 -0.00037 -0.07625 0.06098 -0.01513 0.19306 D23 -3.02648 0.00163 -0.02554 0.15883 0.13317 -2.89331 D24 2.26332 -0.00032 -0.08046 0.06224 -0.01808 2.24524 D25 -0.97134 0.00169 -0.02974 0.16010 0.13022 -0.84112 D26 0.12510 -0.00386 -0.06736 -0.07447 -0.14193 -0.01682 D27 3.14006 0.00186 -0.02903 0.04681 0.01760 -3.12553 D28 -3.11154 -0.00193 -0.01559 0.02518 0.00977 -3.10177 D29 -0.09659 0.00379 0.02274 0.14646 0.16930 0.07271 Item Value Threshold Converged? Maximum Force 0.015689 0.000450 NO RMS Force 0.002858 0.000300 NO Maximum Displacement 0.155809 0.001800 NO RMS Displacement 0.043804 0.001200 NO Predicted change in Energy=-1.900100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895308 -0.308874 0.171683 2 1 0 -2.430649 0.294258 0.929407 3 1 0 -3.943909 -0.144462 0.007744 4 6 0 -2.220293 -1.193223 -0.523531 5 1 0 -2.729755 -1.780111 -1.268605 6 6 0 -0.754420 -1.508851 -0.328602 7 1 0 -0.215098 -1.321273 -1.253243 8 1 0 -0.331824 -0.862938 0.431205 9 6 0 -0.534133 -2.989986 0.077397 10 1 0 -0.979445 -3.624261 -0.681061 11 1 0 -1.060220 -3.182968 1.005953 12 6 0 0.939207 -3.338915 0.229663 13 1 0 1.355810 -3.987177 -0.520576 14 6 0 1.709328 -2.946117 1.249641 15 1 0 1.332897 -2.328522 2.044415 16 1 0 2.748764 -3.208593 1.301322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074162 0.000000 3 H 1.073998 1.825348 0.000000 4 C 1.311885 2.089948 2.086386 0.000000 5 H 2.065520 3.037059 2.403868 1.076626 0.000000 6 C 2.504722 2.764694 3.485330 1.512085 2.204344 7 H 3.199826 3.504649 4.108406 2.137681 2.556221 8 H 2.635486 2.447933 3.707113 2.141710 3.079063 9 C 3.573849 3.887024 4.441670 2.536258 2.845395 10 H 3.922945 4.478214 4.622933 2.733947 2.609537 11 H 3.510551 3.738320 4.306344 2.764810 3.151026 12 C 4.887537 5.004551 5.839401 3.892780 4.258634 13 H 5.664021 5.896644 6.567542 4.538138 4.703459 14 C 5.414768 5.267066 6.430448 4.653890 5.235130 15 H 5.046169 4.720858 6.063236 4.528621 5.270863 16 H 6.445153 6.263753 7.473561 5.664214 6.217656 6 7 8 9 10 6 C 0.000000 7 H 1.086745 0.000000 8 H 1.083097 1.749589 0.000000 9 C 1.551489 2.158006 2.165743 0.000000 10 H 2.156345 2.493066 3.046548 1.084373 0.000000 11 H 2.162687 3.046983 2.498686 1.084540 1.745646 12 C 2.555224 2.757229 2.790449 1.521732 2.142910 13 H 3.260678 3.179874 3.676257 2.218974 2.368729 14 C 3.259852 3.550770 3.029154 2.531640 3.378903 15 H 3.264960 3.779602 2.742568 2.791505 3.801852 16 H 4.221145 4.344221 3.968529 3.510441 4.242895 11 12 13 14 15 11 H 0.000000 12 C 2.150502 0.000000 13 H 2.968880 1.075481 0.000000 14 C 2.790319 1.337061 2.083855 0.000000 15 H 2.745085 2.114051 3.054642 1.074611 0.000000 16 H 3.820505 2.107114 2.421946 1.073309 1.825210 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 -2.790796 -0.568230 -0.194529 2 1 0 -2.580648 -1.620164 -0.138900 3 1 0 -3.777630 -0.295522 -0.518969 4 6 0 -1.896163 0.336976 0.123709 5 1 0 -2.149636 1.380457 0.046108 6 6 0 -0.477907 0.036068 0.553133 7 1 0 -0.303229 0.443686 1.545277 8 1 0 -0.324767 -1.034650 0.609797 9 6 0 0.560804 0.651511 -0.421254 10 1 0 0.382956 1.719371 -0.483800 11 1 0 0.400680 0.241287 -1.412366 12 6 0 1.994767 0.401010 0.022219 13 1 0 2.540501 1.256897 0.377592 14 6 0 2.618211 -0.778911 -0.060466 15 1 0 2.130300 -1.656893 -0.442408 16 1 0 3.627976 -0.905012 0.280802 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0042121 1.5042774 1.4138176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6553295250 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 0.034525 0.000942 -0.004678 Ang= 3.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.015854 0.000916 -0.002198 Ang= 1.84 deg. Keep R1 ints in memory in canonical form, NReq=4722852. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689058777 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0021 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 -0.003382214 0.004269771 0.002051294 2 1 0.000003077 -0.000102900 0.000531233 3 1 0.000410618 0.000557004 0.000133103 4 6 0.003577626 -0.006691024 0.000164144 5 1 0.000677293 0.000137854 -0.001184664 6 6 0.000733459 0.001867946 -0.002694655 7 1 0.000111141 -0.000113106 0.000286349 8 1 -0.000030114 0.000135215 0.000132256 9 6 0.000707390 -0.000483674 0.001296764 10 1 0.000152638 -0.000690468 0.000326845 11 1 0.000244768 0.000929086 0.000108638 12 6 0.010908691 0.003090410 0.021818519 13 1 0.001380954 0.003177712 -0.001798836 14 6 -0.014231021 -0.004532834 -0.021597112 15 1 -0.000721067 -0.000258295 -0.000068518 16 1 -0.000543237 -0.001292697 0.000494639 ------------------------------------------------------------------- Cartesian Forces: Max 0.021818519 RMS 0.005442272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026862603 RMS 0.003454120 Search for a local minimum. Step number 13 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 12 11 13 DE= -8.23D-04 DEPred=-1.90D-03 R= 4.33D-01 Trust test= 4.33D-01 RLast= 5.17D-01 DXMaxT set to 8.92D-02 ITU= 0 -1 0 -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00235 0.00237 0.00237 0.00285 Eigenvalues --- 0.02120 0.02695 0.03824 0.04124 0.04231 Eigenvalues --- 0.04906 0.05332 0.05362 0.09108 0.09219 Eigenvalues --- 0.12584 0.12762 0.15032 0.15819 0.16003 Eigenvalues --- 0.16034 0.16075 0.16797 0.21327 0.21893 Eigenvalues --- 0.21990 0.22228 0.28265 0.28396 0.28504 Eigenvalues --- 0.36521 0.37094 0.37196 0.37216 0.37226 Eigenvalues --- 0.37229 0.37230 0.37231 0.37247 0.37396 Eigenvalues --- 0.55554 0.67718 RFO step: Lambda=-1.49566392D-03 EMin= 1.32399543D-03 Quartic linear search produced a step of -0.33512. Iteration 1 RMS(Cart)= 0.05598392 RMS(Int)= 0.00278520 Iteration 2 RMS(Cart)= 0.00293654 RMS(Int)= 0.00056841 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00056840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 0.00032 0.00026 0.00051 0.00077 2.03064 R2 2.02956 -0.00034 0.00006 -0.00018 -0.00012 2.02944 R3 2.47910 0.00615 0.00731 -0.00473 0.00258 2.48168 R4 2.03453 0.00042 0.00007 0.00062 0.00070 2.03522 R5 2.85743 -0.00185 0.00096 -0.00744 -0.00648 2.85095 R6 2.05365 -0.00021 -0.00030 0.00061 0.00031 2.05396 R7 2.04676 0.00016 0.00023 -0.00016 0.00008 2.04683 R8 2.93189 -0.00009 -0.00096 0.00339 0.00243 2.93432 R9 2.04917 0.00011 0.00028 0.00018 0.00046 2.04963 R10 2.04948 -0.00019 0.00059 -0.00049 0.00010 2.04958 R11 2.87566 -0.00326 -0.00036 -0.00677 -0.00713 2.86852 R12 2.03236 -0.00013 0.00021 0.00054 0.00075 2.03312 R13 2.52668 -0.02686 -0.01793 -0.01014 -0.02806 2.49862 R14 2.03072 0.00005 0.00045 0.00039 0.00085 2.03157 R15 2.02826 -0.00019 0.00041 -0.00048 -0.00007 2.02819 A1 2.03093 -0.00036 -0.00054 -0.00391 -0.00382 2.02711 A2 2.12910 -0.00026 -0.00197 0.00009 -0.00126 2.12784 A3 2.12313 0.00062 0.00060 0.00373 0.00496 2.12809 A4 2.08372 0.00080 0.00031 0.00418 0.00230 2.08602 A5 2.17877 -0.00008 -0.00161 0.00362 -0.00015 2.17863 A6 2.01991 -0.00069 0.00156 -0.00373 -0.00433 2.01559 A7 1.91282 0.00074 0.00173 0.00329 0.00502 1.91784 A8 1.92219 0.00045 -0.00171 -0.00164 -0.00337 1.91882 A9 1.95051 -0.00184 0.00020 -0.00654 -0.00636 1.94415 A10 1.87581 -0.00025 -0.00024 0.00058 0.00034 1.87615 A11 1.89332 0.00057 -0.00081 0.00576 0.00496 1.89829 A12 1.90746 0.00039 0.00083 -0.00106 -0.00026 1.90720 A13 1.89342 0.00095 -0.00062 0.00422 0.00358 1.89701 A14 1.90185 0.00042 -0.00064 0.00232 0.00168 1.90354 A15 1.96335 -0.00235 0.00229 -0.01188 -0.00959 1.95376 A16 1.87084 -0.00018 -0.00076 0.00200 0.00124 1.87208 A17 1.91078 0.00039 -0.00080 0.00019 -0.00061 1.91017 A18 1.92110 0.00087 0.00036 0.00381 0.00417 1.92527 A19 2.03025 0.00147 0.00038 0.00384 0.00281 2.03306 A20 2.17321 -0.00193 0.00099 -0.00550 -0.00591 2.16730 A21 2.07844 0.00053 -0.00097 0.00559 0.00321 2.08165 A22 2.13090 -0.00073 0.00038 -0.00144 -0.00061 2.13029 A23 2.12080 0.00012 0.00187 -0.00050 0.00181 2.12261 A24 2.03105 0.00064 -0.00271 0.00083 -0.00144 2.02961 D1 3.13443 0.00004 -0.03569 0.10600 0.07040 -3.07835 D2 0.03724 -0.00079 -0.05080 -0.00949 -0.06040 -0.02316 D3 -0.01479 0.00008 0.00672 0.08990 0.09673 0.08194 D4 -3.11198 -0.00075 -0.00839 -0.02559 -0.03408 3.13713 D5 -2.11192 0.00010 0.04541 -0.04246 0.00283 -2.10909 D6 -0.05180 0.00051 0.04514 -0.04074 0.00426 -0.04754 D7 2.07186 0.00007 0.04514 -0.04767 -0.00264 2.06922 D8 1.07262 -0.00074 0.03080 -0.15433 -0.12340 0.94922 D9 3.13274 -0.00033 0.03053 -0.15262 -0.12197 3.01077 D10 -1.02678 -0.00076 0.03053 -0.15954 -0.12888 -1.15566 D11 0.98947 0.00047 0.00257 0.00097 0.00354 0.99301 D12 -1.04187 -0.00007 0.00416 -0.00499 -0.00084 -1.04271 D13 3.10592 0.00010 0.00261 -0.00352 -0.00092 3.10500 D14 -1.12130 0.00032 0.00083 -0.00285 -0.00201 -1.12331 D15 3.13054 -0.00022 0.00242 -0.00881 -0.00639 3.12416 D16 0.99515 -0.00005 0.00087 -0.00734 -0.00647 0.98868 D17 3.12160 0.00009 0.00111 -0.00619 -0.00507 3.11653 D18 1.09026 -0.00045 0.00270 -0.01215 -0.00945 1.08081 D19 -1.04513 -0.00028 0.00115 -0.01068 -0.00953 -1.05467 D20 -1.91345 0.00131 -0.03453 0.22394 0.18937 -1.72409 D21 1.28337 -0.00032 -0.05800 0.13962 0.08165 1.36501 D22 0.19306 0.00124 -0.03437 0.22161 0.18721 0.38027 D23 -2.89331 -0.00039 -0.05784 0.13729 0.07949 -2.81382 D24 2.24524 0.00176 -0.03556 0.22641 0.19083 2.43607 D25 -0.84112 0.00013 -0.05902 0.14209 0.08311 -0.75802 D26 -0.01682 0.00115 0.01272 0.02539 0.03812 0.02130 D27 -3.12553 -0.00040 -0.02091 0.06730 0.04641 -3.07912 D28 -3.10177 -0.00054 -0.01134 -0.06102 -0.07238 3.10903 D29 0.07271 -0.00210 -0.04497 -0.01911 -0.06409 0.00861 Item Value Threshold Converged? Maximum Force 0.026863 0.000450 NO RMS Force 0.003454 0.000300 NO Maximum Displacement 0.252462 0.001800 NO RMS Displacement 0.056091 0.001200 NO Predicted change in Energy=-1.279567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886942 -0.310167 0.165666 2 1 0 -2.416310 0.281003 0.929683 3 1 0 -3.932557 -0.127268 0.002666 4 6 0 -2.226291 -1.218296 -0.515117 5 1 0 -2.720584 -1.747816 -1.312110 6 6 0 -0.759108 -1.525131 -0.344019 7 1 0 -0.236438 -1.367650 -1.283904 8 1 0 -0.324214 -0.854328 0.386785 9 6 0 -0.536797 -2.992914 0.111284 10 1 0 -0.997689 -3.655243 -0.613488 11 1 0 -1.041841 -3.150490 1.058091 12 6 0 0.937747 -3.330297 0.238126 13 1 0 1.383172 -3.853580 -0.589695 14 6 0 1.696282 -2.972611 1.260342 15 1 0 1.304317 -2.422688 2.096823 16 1 0 2.748205 -3.184536 1.281679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074569 0.000000 3 H 1.073932 1.823472 0.000000 4 C 1.313249 2.090801 2.090403 0.000000 5 H 2.068413 3.038803 2.413232 1.076994 0.000000 6 C 2.502717 2.762382 3.484966 1.508657 2.198676 7 H 3.200734 3.517082 4.105497 2.138423 2.513226 8 H 2.629179 2.441430 3.700852 2.136305 3.070368 9 C 3.566969 3.862755 4.444649 2.529039 2.888814 10 H 3.919935 4.459584 4.630302 2.730906 2.663591 11 H 3.502607 3.698757 4.313934 2.758854 3.225449 12 C 4.873877 4.976890 5.833926 3.878023 4.276782 13 H 5.600020 5.817160 6.518686 4.469733 4.668720 14 C 5.412288 5.254403 6.431294 4.649350 5.256076 15 H 5.075309 4.745022 6.089277 4.553898 5.317528 16 H 6.423578 6.229452 7.457569 5.642710 6.220897 6 7 8 9 10 6 C 0.000000 7 H 1.086908 0.000000 8 H 1.083137 1.749974 0.000000 9 C 1.552775 2.162926 2.166713 0.000000 10 H 2.160303 2.502407 3.049465 1.084618 0.000000 11 H 2.165096 3.051579 2.497600 1.084593 1.746682 12 C 2.544963 2.747230 2.782996 1.517958 2.139333 13 H 3.173546 3.047115 3.586669 2.217747 2.389227 14 C 3.270797 3.575542 3.054935 2.511451 3.351821 15 H 3.319796 3.862169 2.834801 2.767169 3.763537 16 H 4.206871 4.334903 3.958593 3.492532 4.224327 11 12 13 14 15 11 H 0.000000 12 C 2.150219 0.000000 13 H 3.015000 1.075880 0.000000 14 C 2.751339 1.322211 2.072868 0.000000 15 H 2.667044 2.100687 3.044840 1.075059 0.000000 16 H 3.796788 2.094757 2.411011 1.073270 1.824742 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 -2.784668 -0.581754 -0.168027 2 1 0 -2.558919 -1.629017 -0.084516 3 1 0 -3.778478 -0.336311 -0.492728 4 6 0 -1.890440 0.344147 0.092141 5 1 0 -2.174555 1.382247 0.052871 6 6 0 -0.480615 0.074113 0.556385 7 1 0 -0.311001 0.549341 1.519068 8 1 0 -0.332743 -0.990737 0.688348 9 6 0 0.563106 0.614670 -0.458284 10 1 0 0.390397 1.675680 -0.602593 11 1 0 0.409474 0.130328 -1.416487 12 6 0 1.986595 0.394995 0.020901 13 1 0 2.471829 1.235729 0.484831 14 6 0 2.623291 -0.761779 -0.047902 15 1 0 2.170001 -1.638070 -0.474978 16 1 0 3.610378 -0.885544 0.354902 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0982646 1.5062684 1.4211977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0712511172 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.018938 0.000567 -0.001099 Ang= 2.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722781. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690008722 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0018 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 -0.003347975 0.000312743 0.004879529 2 1 0.000024684 -0.000517644 0.000577822 3 1 0.000634339 0.000767987 -0.000979677 4 6 0.003918982 0.003993427 -0.009423469 5 1 -0.001237292 -0.003389361 0.002791743 6 6 0.000324294 -0.000852943 0.000931708 7 1 -0.000630991 -0.000215409 0.000223523 8 1 0.000625399 -0.000522395 0.000437119 9 6 0.000743702 -0.002650458 0.001108602 10 1 -0.000543398 -0.000260053 0.000295286 11 1 0.000443813 0.001274887 -0.000106735 12 6 0.003919140 0.005131019 0.004768524 13 1 -0.000351114 -0.000134263 0.000056625 14 6 -0.003660245 -0.000280324 -0.006973457 15 1 -0.000689513 -0.001542224 0.000635630 16 1 -0.000173824 -0.001114990 0.000777226 ------------------------------------------------------------------- Cartesian Forces: Max 0.009423469 RMS 0.002600253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007688752 RMS 0.001324666 Search for a local minimum. Step number 14 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 13 14 DE= -9.50D-04 DEPred=-1.28D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 1.5000D-01 1.3669D+00 Trust test= 7.42D-01 RLast= 4.56D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00223 0.00237 0.00237 0.01208 Eigenvalues --- 0.01981 0.02731 0.03842 0.04170 0.04254 Eigenvalues --- 0.04914 0.05325 0.05358 0.09037 0.09184 Eigenvalues --- 0.12551 0.12713 0.14927 0.15718 0.15970 Eigenvalues --- 0.16006 0.16033 0.16540 0.21050 0.21447 Eigenvalues --- 0.21975 0.22154 0.26907 0.28352 0.28572 Eigenvalues --- 0.34601 0.36578 0.37108 0.37197 0.37222 Eigenvalues --- 0.37226 0.37229 0.37231 0.37234 0.37262 Eigenvalues --- 0.38459 0.62563 RFO step: Lambda=-3.75615244D-03 EMin= 9.15929146D-04 Quartic linear search produced a step of -0.11887. Iteration 1 RMS(Cart)= 0.09982540 RMS(Int)= 0.00596472 Iteration 2 RMS(Cart)= 0.00668247 RMS(Int)= 0.00143458 Iteration 3 RMS(Cart)= 0.00002614 RMS(Int)= 0.00143440 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00014 -0.00009 0.00301 0.00292 2.03356 R2 2.02944 -0.00034 0.00001 -0.00430 -0.00428 2.02515 R3 2.48168 0.00406 -0.00031 0.03279 0.03249 2.51417 R4 2.03522 0.00017 -0.00008 0.00284 0.00276 2.03799 R5 2.85095 0.00049 0.00077 -0.01700 -0.01623 2.83472 R6 2.05396 -0.00053 -0.00004 -0.00318 -0.00322 2.05074 R7 2.04683 0.00022 -0.00001 0.00073 0.00073 2.04756 R8 2.93432 -0.00028 -0.00029 -0.00171 -0.00200 2.93232 R9 2.04963 0.00019 -0.00005 0.00062 0.00056 2.05019 R10 2.04958 -0.00049 -0.00001 -0.00141 -0.00143 2.04816 R11 2.86852 -0.00145 0.00085 -0.02401 -0.02316 2.84536 R12 2.03312 -0.00012 -0.00009 -0.00118 -0.00127 2.03184 R13 2.49862 -0.00769 0.00334 -0.09967 -0.09634 2.40228 R14 2.03157 -0.00004 -0.00010 0.00031 0.00021 2.03177 R15 2.02819 0.00007 0.00001 -0.00102 -0.00101 2.02717 A1 2.02711 0.00021 0.00045 -0.01147 -0.01106 2.01605 A2 2.12784 -0.00013 0.00015 0.00157 0.00167 2.12951 A3 2.12809 -0.00007 -0.00059 0.01017 0.00953 2.13762 A4 2.08602 0.00029 -0.00027 0.02139 0.01463 2.10065 A5 2.17863 -0.00028 0.00002 0.00131 -0.00496 2.17367 A6 2.01559 0.00017 0.00051 -0.00849 -0.01416 2.00143 A7 1.91784 -0.00056 -0.00060 -0.00104 -0.00162 1.91622 A8 1.91882 0.00065 0.00040 0.00443 0.00482 1.92364 A9 1.94415 0.00045 0.00076 -0.01293 -0.01218 1.93197 A10 1.87615 0.00024 -0.00004 0.00264 0.00259 1.87874 A11 1.89829 0.00002 -0.00059 0.00777 0.00716 1.90544 A12 1.90720 -0.00083 0.00003 -0.00028 -0.00025 1.90695 A13 1.89701 0.00008 -0.00043 0.00685 0.00642 1.90343 A14 1.90354 0.00019 -0.00020 0.00125 0.00104 1.90458 A15 1.95376 -0.00153 0.00114 -0.02493 -0.02381 1.92996 A16 1.87208 -0.00003 -0.00015 0.00463 0.00444 1.87651 A17 1.91017 0.00079 0.00007 0.00518 0.00524 1.91541 A18 1.92527 0.00054 -0.00050 0.00824 0.00767 1.93294 A19 2.03306 -0.00019 -0.00033 -0.00122 -0.00175 2.03131 A20 2.16730 -0.00022 0.00070 -0.01206 -0.01156 2.15574 A21 2.08165 0.00045 -0.00038 0.01507 0.01448 2.09613 A22 2.13029 -0.00058 0.00007 -0.00142 -0.00338 2.12691 A23 2.12261 0.00053 -0.00021 0.01136 0.00911 2.13171 A24 2.02961 0.00014 0.00017 -0.00587 -0.00774 2.02186 D1 -3.07835 -0.00194 -0.00837 -0.13580 -0.14503 3.05980 D2 -0.02316 0.00066 0.00718 0.07129 0.07933 0.05617 D3 0.08194 -0.00246 -0.01150 -0.15412 -0.16648 -0.08454 D4 3.13713 0.00014 0.00405 0.05297 0.05788 -3.08817 D5 -2.10909 -0.00138 -0.00034 -0.14175 -0.14123 -2.25032 D6 -0.04754 -0.00103 -0.00051 -0.13647 -0.13612 -0.18366 D7 2.06922 -0.00133 0.00031 -0.14238 -0.14124 1.92798 D8 0.94922 0.00113 0.01467 0.05918 0.07302 1.02224 D9 3.01077 0.00149 0.01450 0.06446 0.07812 3.08890 D10 -1.15566 0.00118 0.01532 0.05855 0.07300 -1.08265 D11 0.99301 -0.00034 -0.00042 -0.00312 -0.00355 0.98946 D12 -1.04271 -0.00046 0.00010 -0.01315 -0.01305 -1.05576 D13 3.10500 -0.00026 0.00011 -0.00790 -0.00782 3.09718 D14 -1.12331 0.00005 0.00024 0.00122 0.00148 -1.12183 D15 3.12416 -0.00007 0.00076 -0.00881 -0.00802 3.11614 D16 0.98868 0.00013 0.00077 -0.00355 -0.00279 0.98589 D17 3.11653 0.00021 0.00060 -0.00618 -0.00557 3.11096 D18 1.08081 0.00009 0.00112 -0.01621 -0.01507 1.06574 D19 -1.05467 0.00029 0.00113 -0.01095 -0.00984 -1.06451 D20 -1.72409 0.00029 -0.02251 0.16114 0.13872 -1.58536 D21 1.36501 0.00123 -0.00971 0.20184 0.19202 1.55703 D22 0.38027 -0.00005 -0.02225 0.15711 0.13494 0.51521 D23 -2.81382 0.00089 -0.00945 0.19780 0.18824 -2.62558 D24 2.43607 0.00071 -0.02268 0.17080 0.14825 2.58432 D25 -0.75802 0.00165 -0.00988 0.21149 0.20154 -0.55647 D26 0.02130 0.00105 -0.00453 0.08830 0.08356 0.10486 D27 -3.07912 -0.00164 -0.00552 -0.03426 -0.03985 -3.11897 D28 3.10903 0.00200 0.00860 0.12957 0.13825 -3.03590 D29 0.00861 -0.00069 0.00762 0.00701 0.01484 0.02345 Item Value Threshold Converged? Maximum Force 0.007689 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.400330 0.001800 NO RMS Displacement 0.100221 0.001200 NO Predicted change in Energy=-2.579649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877054 -0.339099 0.179418 2 1 0 -2.398910 0.256863 0.937199 3 1 0 -3.932302 -0.187304 0.070435 4 6 0 -2.198276 -1.202799 -0.571150 5 1 0 -2.714986 -1.840673 -1.270573 6 6 0 -0.736232 -1.499797 -0.414853 7 1 0 -0.238233 -1.409349 -1.374793 8 1 0 -0.279357 -0.786375 0.260656 9 6 0 -0.524046 -2.934784 0.136164 10 1 0 -1.009343 -3.643936 -0.526130 11 1 0 -0.999771 -3.016468 1.106586 12 6 0 0.944523 -3.252522 0.233562 13 1 0 1.391930 -3.713299 -0.628748 14 6 0 1.649450 -3.005336 1.262155 15 1 0 1.214294 -2.634533 2.172721 16 1 0 2.699263 -3.222600 1.300164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076115 0.000000 3 H 1.071666 1.816551 0.000000 4 C 1.330440 2.108550 2.109434 0.000000 5 H 2.093673 3.061670 2.452304 1.078455 0.000000 6 C 2.506691 2.770992 3.488983 1.500069 2.182640 7 H 3.244131 3.576324 4.150690 2.128444 2.516189 8 H 2.637174 2.457348 3.706626 2.132500 3.064065 9 C 3.503727 3.787266 4.378262 2.510600 2.824217 10 H 3.861100 4.391863 4.565949 2.715647 2.591365 11 H 3.398843 3.563843 4.204463 2.746016 3.158376 12 C 4.805769 4.897900 5.762429 3.837461 4.200921 13 H 5.501144 5.708314 6.424091 4.381268 4.559104 14 C 5.363802 5.209295 6.365332 4.627649 5.178750 15 H 5.097196 4.789774 6.074207 4.606987 5.284480 16 H 6.376988 6.183024 7.396142 5.618479 6.150813 6 7 8 9 10 6 C 0.000000 7 H 1.085205 0.000000 8 H 1.083521 1.750566 0.000000 9 C 1.551719 2.166017 2.165879 0.000000 10 H 2.164326 2.511617 3.052469 1.084916 0.000000 11 H 2.164375 3.052869 2.491567 1.083838 1.749162 12 C 2.513448 2.717167 2.753270 1.505702 2.132587 13 H 3.078054 2.919281 3.485846 2.205026 2.404466 14 C 3.281841 3.614418 3.105976 2.448861 3.267255 15 H 3.433325 4.024397 3.050029 2.694354 3.639678 16 H 4.208558 4.367168 3.985969 3.439107 4.155314 11 12 13 14 15 11 H 0.000000 12 C 2.144335 0.000000 13 H 3.035983 1.075206 0.000000 14 C 2.653808 1.271231 2.035446 0.000000 15 H 2.486887 2.053053 3.007245 1.075168 0.000000 16 H 3.709828 2.053692 2.381303 1.072734 1.819976 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 -2.748764 -0.613711 -0.137740 2 1 0 -2.514379 -1.639427 0.088082 3 1 0 -3.723779 -0.442669 -0.548298 4 6 0 -1.883434 0.372504 0.082839 5 1 0 -2.116162 1.380304 -0.222518 6 6 0 -0.486058 0.179709 0.593112 7 1 0 -0.312251 0.831129 1.443472 8 1 0 -0.347236 -0.841414 0.927858 9 6 0 0.551542 0.500576 -0.515158 10 1 0 0.389580 1.513065 -0.869669 11 1 0 0.393671 -0.167807 -1.353636 12 6 0 1.953465 0.366267 0.017487 13 1 0 2.393766 1.254659 0.433375 14 6 0 2.612370 -0.720605 -0.006607 15 1 0 2.238986 -1.599864 -0.500038 16 1 0 3.603072 -0.796417 0.397768 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2209232 1.5269920 1.4542609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5978915766 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998297 0.058299 0.000581 -0.001873 Ang= 6.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722846. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687127682 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0011 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 0.009449547 -0.009010177 -0.010285230 2 1 0.001389738 -0.000269045 -0.002181326 3 1 -0.001397744 -0.001642473 -0.001154859 4 6 -0.014757189 0.005353057 0.015716281 5 1 -0.001267346 0.005250638 -0.002242234 6 6 0.001079412 0.002306582 -0.000416848 7 1 0.001262436 -0.000764701 -0.000422867 8 1 0.000834003 -0.000882393 0.000177577 9 6 -0.002147796 -0.001128289 -0.003191090 10 1 -0.001277563 0.000194747 0.000030204 11 1 0.000429043 0.001261990 0.000165903 12 6 -0.035054247 -0.015258495 -0.050749892 13 1 0.000319246 0.003622064 -0.003171553 14 6 0.038341422 0.005866707 0.057075859 15 1 0.001434934 0.004310868 -0.000291338 16 1 0.001362106 0.000788918 0.000941411 ------------------------------------------------------------------- Cartesian Forces: Max 0.057075859 RMS 0.014210759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071652527 RMS 0.009204634 Search for a local minimum. Step number 15 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 13 15 14 DE= 2.88D-03 DEPred=-2.58D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 5.90D-01 DXMaxT set to 7.50D-02 ITU= -1 1 0 -1 0 -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00220 0.00237 0.00244 0.01971 Eigenvalues --- 0.02383 0.02816 0.03951 0.04252 0.04390 Eigenvalues --- 0.04908 0.05359 0.05376 0.08851 0.09018 Eigenvalues --- 0.12494 0.12555 0.15054 0.15760 0.15983 Eigenvalues --- 0.15994 0.16076 0.16921 0.21335 0.21700 Eigenvalues --- 0.21998 0.22128 0.28263 0.28362 0.28669 Eigenvalues --- 0.36515 0.37101 0.37196 0.37221 0.37224 Eigenvalues --- 0.37227 0.37230 0.37231 0.37247 0.37431 Eigenvalues --- 0.58940 0.83654 RFO step: Lambda=-1.92361923D-03 EMin= 1.00692646D-03 Quartic linear search produced a step of -0.70433. Iteration 1 RMS(Cart)= 0.05911002 RMS(Int)= 0.00261293 Iteration 2 RMS(Cart)= 0.00317132 RMS(Int)= 0.00079409 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00079406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03356 -0.00107 -0.00206 -0.00027 -0.00233 2.03123 R2 2.02515 0.00126 0.00302 0.00009 0.00310 2.02826 R3 2.51417 -0.01959 -0.02288 -0.00639 -0.02927 2.48490 R4 2.03799 -0.00104 -0.00195 -0.00026 -0.00221 2.03578 R5 2.83472 0.00637 0.01143 0.00195 0.01338 2.84810 R6 2.05074 0.00089 0.00227 -0.00057 0.00169 2.05243 R7 2.04756 -0.00012 -0.00051 0.00051 0.00000 2.04756 R8 2.93232 0.00107 0.00141 0.00231 0.00371 2.93603 R9 2.05019 0.00043 -0.00040 0.00079 0.00040 2.05059 R10 2.04816 -0.00013 0.00100 -0.00157 -0.00056 2.04759 R11 2.84536 0.00663 0.01631 -0.00272 0.01359 2.85896 R12 2.03184 0.00112 0.00090 0.00042 0.00132 2.03316 R13 2.40228 0.07165 0.06785 0.00969 0.07754 2.47982 R14 2.03177 0.00066 -0.00014 0.00064 0.00049 2.03227 R15 2.02717 0.00121 0.00071 0.00072 0.00143 2.02860 A1 2.01605 0.00258 0.00779 0.00405 0.01183 2.02788 A2 2.12951 -0.00113 -0.00117 -0.00334 -0.00452 2.12499 A3 2.13762 -0.00145 -0.00671 -0.00079 -0.00752 2.13010 A4 2.10065 -0.00304 -0.01030 -0.00528 -0.01183 2.08882 A5 2.17367 0.00051 0.00349 -0.00373 0.00349 2.17716 A6 2.00143 0.00286 0.00997 0.00098 0.01466 2.01609 A7 1.91622 0.00001 0.00114 0.00034 0.00149 1.91771 A8 1.92364 0.00012 -0.00340 0.00801 0.00464 1.92828 A9 1.93197 0.00230 0.00858 -0.00113 0.00746 1.93943 A10 1.87874 0.00037 -0.00182 0.00188 0.00002 1.87876 A11 1.90544 -0.00148 -0.00504 -0.00233 -0.00738 1.89806 A12 1.90695 -0.00141 0.00018 -0.00681 -0.00666 1.90029 A13 1.90343 -0.00173 -0.00452 -0.00097 -0.00551 1.89792 A14 1.90458 -0.00088 -0.00073 -0.00351 -0.00424 1.90034 A15 1.92996 0.00267 0.01677 -0.00939 0.00739 1.93735 A16 1.87651 0.00057 -0.00312 0.00479 0.00169 1.87820 A17 1.91541 0.00026 -0.00369 0.00675 0.00307 1.91849 A18 1.93294 -0.00098 -0.00540 0.00264 -0.00270 1.93025 A19 2.03131 -0.00350 0.00124 -0.00103 0.00007 2.03138 A20 2.15574 0.00437 0.00814 -0.00147 0.00653 2.16228 A21 2.09613 -0.00087 -0.01020 0.00251 -0.00782 2.08831 A22 2.12691 0.00095 0.00238 -0.00347 -0.00084 2.12606 A23 2.13171 0.00090 -0.00641 0.00345 -0.00272 2.12899 A24 2.02186 -0.00156 0.00545 0.00052 0.00621 2.02807 D1 3.05980 0.00289 0.10215 -0.01945 0.08303 -3.14035 D2 0.05617 -0.00027 -0.05587 0.05451 -0.00169 0.05448 D3 -0.08454 0.00213 0.11726 -0.05479 0.06279 -0.02175 D4 -3.08817 -0.00103 -0.04077 0.01916 -0.02193 -3.11010 D5 -2.25032 0.00099 0.09947 -0.08680 0.01239 -2.23793 D6 -0.18366 0.00153 0.09588 -0.07941 0.01617 -0.16749 D7 1.92798 0.00135 0.09948 -0.08339 0.01583 1.94381 D8 1.02224 -0.00160 -0.05143 -0.01617 -0.06732 0.95491 D9 3.08890 -0.00106 -0.05502 -0.00878 -0.06354 3.02536 D10 -1.08265 -0.00124 -0.05142 -0.01276 -0.06388 -1.14653 D11 0.98946 -0.00066 0.00250 -0.01304 -0.01052 0.97894 D12 -1.05576 0.00014 0.00919 -0.01625 -0.00707 -1.06283 D13 3.09718 0.00022 0.00551 -0.01118 -0.00565 3.09153 D14 -1.12183 -0.00117 -0.00104 -0.01123 -0.01225 -1.13408 D15 3.11614 -0.00037 0.00565 -0.01444 -0.00880 3.10734 D16 0.98589 -0.00029 0.00196 -0.00937 -0.00738 0.97851 D17 3.11096 0.00004 0.00392 -0.00825 -0.00434 3.10662 D18 1.06574 0.00084 0.01061 -0.01146 -0.00089 1.06485 D19 -1.06451 0.00092 0.00693 -0.00639 0.00053 -1.06398 D20 -1.58536 0.00138 -0.09771 0.26138 0.16365 -1.42171 D21 1.55703 0.00037 -0.13524 0.24475 0.10953 1.66656 D22 0.51521 0.00110 -0.09504 0.25856 0.16352 0.67872 D23 -2.62558 0.00009 -0.13258 0.24193 0.10940 -2.51618 D24 2.58432 0.00136 -0.10441 0.27032 0.16586 2.75018 D25 -0.55647 0.00035 -0.14195 0.25370 0.11174 -0.44473 D26 0.10486 -0.00327 -0.05885 -0.06785 -0.12668 -0.02182 D27 -3.11897 0.00114 0.02807 -0.06021 -0.03211 3.13210 D28 -3.03590 -0.00431 -0.09737 -0.08507 -0.18247 3.06481 D29 0.02345 0.00009 -0.01045 -0.07742 -0.08790 -0.06445 Item Value Threshold Converged? Maximum Force 0.071653 0.000450 NO RMS Force 0.009205 0.000300 NO Maximum Displacement 0.268874 0.001800 NO RMS Displacement 0.059502 0.001200 NO Predicted change in Energy=-1.909473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895661 -0.337812 0.160950 2 1 0 -2.406061 0.281980 0.890005 3 1 0 -3.951672 -0.186403 0.043017 4 6 0 -2.231303 -1.212885 -0.561526 5 1 0 -2.755620 -1.816263 -1.283728 6 6 0 -0.758939 -1.502236 -0.420385 7 1 0 -0.273939 -1.430464 -1.389529 8 1 0 -0.291273 -0.777493 0.235399 9 6 0 -0.520718 -2.926429 0.153074 10 1 0 -1.019995 -3.647571 -0.485812 11 1 0 -0.974059 -2.989321 1.135207 12 6 0 0.957311 -3.240515 0.228080 13 1 0 1.422846 -3.571017 -0.683848 14 6 0 1.686415 -3.076398 1.306742 15 1 0 1.271374 -2.681622 2.216929 16 1 0 2.732246 -3.317562 1.328238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074882 0.000000 3 H 1.073309 1.823646 0.000000 4 C 1.314951 2.090958 2.092560 0.000000 5 H 2.071841 3.041370 2.418106 1.077288 0.000000 6 C 2.501882 2.759268 3.484207 1.507149 2.197887 7 H 3.235939 3.560153 4.138308 2.136400 2.513718 8 H 2.642290 2.454245 3.712804 2.142048 3.075678 9 C 3.513026 3.793609 4.392186 2.524477 2.879523 10 H 3.858876 4.388100 4.566626 2.720421 2.646271 11 H 3.416465 3.579409 4.232660 2.759581 3.225100 12 C 4.824478 4.915119 5.784459 3.860314 4.254400 13 H 5.460476 5.655363 6.392917 4.350695 4.571498 14 C 5.459681 5.310437 6.460426 4.723518 5.294351 15 H 5.204294 4.905832 6.183220 4.705926 5.405564 16 H 6.474164 6.288955 7.492043 5.712941 6.260427 6 7 8 9 10 6 C 0.000000 7 H 1.086101 0.000000 8 H 1.083521 1.751304 0.000000 9 C 1.553682 2.162968 2.162717 0.000000 10 H 2.162150 2.507761 3.047708 1.085126 0.000000 11 H 2.162768 3.048688 2.483553 1.083540 1.750173 12 C 2.527377 2.721933 2.761430 1.512894 2.141279 13 H 3.018187 2.821175 3.403968 2.212097 2.452050 14 C 3.382413 3.717791 3.216208 2.494971 3.296080 15 H 3.531083 4.118243 3.161334 2.744271 3.672633 16 H 4.305980 4.470407 4.097306 3.480772 4.180789 11 12 13 14 15 11 H 0.000000 12 C 2.148528 0.000000 13 H 3.064716 1.075903 0.000000 14 C 2.667420 1.312265 2.067987 0.000000 15 H 2.511328 2.089621 3.037841 1.075429 0.000000 16 H 3.725815 2.089660 2.413972 1.073491 1.824373 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 -2.765732 -0.624749 -0.109353 2 1 0 -2.532500 -1.628055 0.197812 3 1 0 -3.743289 -0.471850 -0.525281 4 6 0 -1.909243 0.361662 0.040705 5 1 0 -2.178352 1.354914 -0.278011 6 6 0 -0.510298 0.209823 0.580519 7 1 0 -0.347010 0.918081 1.387565 8 1 0 -0.365118 -0.785714 0.982820 9 6 0 0.548193 0.463282 -0.528212 10 1 0 0.378469 1.446842 -0.954006 11 1 0 0.409176 -0.264637 -1.318697 12 6 0 1.951021 0.379165 0.032007 13 1 0 2.319767 1.257596 0.531961 14 6 0 2.692510 -0.702671 -0.011164 15 1 0 2.331695 -1.620549 -0.439952 16 1 0 3.688451 -0.725700 0.388779 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3973179 1.4878580 1.4209008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2195281308 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996913 0.078302 0.001554 -0.005553 Ang= 9.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.020459 0.000898 -0.003716 Ang= 2.39 deg. Keep R1 ints in memory in canonical form, NReq=4722723. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691512883 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0017 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 -0.000229989 0.003063034 -0.000343760 2 1 -0.000117100 -0.000560644 0.000443457 3 1 -0.000109549 -0.000357376 -0.000047922 4 6 -0.000856119 -0.002849346 0.000717004 5 1 0.000098737 0.000542308 -0.000324846 6 6 0.000259782 0.000368012 -0.001005884 7 1 0.000199209 0.000072737 -0.000194479 8 1 -0.000130736 -0.000108540 0.000055335 9 6 0.001204171 0.001595015 -0.001435903 10 1 0.000021962 -0.000676603 0.000235452 11 1 0.000724123 0.000433203 0.000098252 12 6 -0.003677084 0.001315513 -0.003048214 13 1 -0.001068994 -0.002467465 0.000021656 14 6 0.003824803 0.000890952 0.004630240 15 1 -0.000653653 -0.003338085 0.000811785 16 1 0.000510439 0.002077284 -0.000612171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630240 RMS 0.001544022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005969330 RMS 0.001093988 Search for a local minimum. Step number 16 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 15 14 16 DE= -1.50D-03 DEPred=-1.91D-03 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 1.2613D-01 2.4057D+00 Trust test= 7.88D-01 RLast= 8.02D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00202 0.00237 0.01225 0.01995 Eigenvalues --- 0.02368 0.02934 0.03906 0.04222 0.04321 Eigenvalues --- 0.04915 0.05359 0.05386 0.08946 0.09133 Eigenvalues --- 0.12516 0.12593 0.15132 0.15714 0.15984 Eigenvalues --- 0.16006 0.16070 0.16883 0.21356 0.21941 Eigenvalues --- 0.22027 0.22116 0.28297 0.28385 0.28558 Eigenvalues --- 0.36512 0.37098 0.37195 0.37211 0.37224 Eigenvalues --- 0.37226 0.37229 0.37231 0.37264 0.37433 Eigenvalues --- 0.59169 0.78615 RFO step: Lambda=-2.90811638D-03 EMin= 3.11233742D-04 Quartic linear search produced a step of 0.06946. Iteration 1 RMS(Cart)= 0.11694275 RMS(Int)= 0.02208600 Iteration 2 RMS(Cart)= 0.03635250 RMS(Int)= 0.00117589 Iteration 3 RMS(Cart)= 0.00120055 RMS(Int)= 0.00060814 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00060813 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 -0.00008 0.00004 -0.00100 -0.00096 2.03027 R2 2.02826 0.00006 -0.00008 0.00020 0.00011 2.02837 R3 2.48490 0.00169 0.00022 -0.01097 -0.01075 2.47415 R4 2.03578 -0.00013 0.00004 -0.00092 -0.00088 2.03489 R5 2.84810 0.00111 -0.00020 0.00640 0.00620 2.85430 R6 2.05243 0.00027 -0.00011 -0.00036 -0.00047 2.05196 R7 2.04756 -0.00010 0.00005 0.00063 0.00068 2.04824 R8 2.93603 0.00055 0.00012 0.00313 0.00325 2.93928 R9 2.05059 0.00030 0.00007 0.00153 0.00159 2.05218 R10 2.04759 -0.00024 -0.00014 -0.00238 -0.00251 2.04508 R11 2.85896 -0.00063 -0.00066 -0.00428 -0.00494 2.85401 R12 2.03316 0.00028 0.00000 0.00063 0.00063 2.03380 R13 2.47982 0.00597 -0.00131 0.01996 0.01865 2.49847 R14 2.03227 -0.00029 0.00005 0.00018 0.00023 2.03249 R15 2.02860 0.00002 0.00003 0.00099 0.00101 2.02962 A1 2.02788 0.00022 0.00005 0.00959 0.00957 2.03745 A2 2.12499 0.00015 -0.00020 -0.00391 -0.00419 2.12080 A3 2.13010 -0.00036 0.00014 -0.00523 -0.00517 2.12493 A4 2.08882 -0.00010 0.00019 -0.00473 -0.00474 2.08408 A5 2.17716 0.00002 -0.00010 -0.00235 -0.00266 2.17450 A6 2.01609 0.00010 0.00003 0.00687 0.00669 2.02278 A7 1.91771 -0.00013 -0.00001 0.00022 0.00020 1.91791 A8 1.92828 -0.00022 0.00066 0.01067 0.01133 1.93961 A9 1.93943 0.00061 -0.00033 0.00134 0.00102 1.94045 A10 1.87876 0.00010 0.00018 0.00211 0.00223 1.88099 A11 1.89806 -0.00019 -0.00002 -0.00458 -0.00461 1.89345 A12 1.90029 -0.00018 -0.00048 -0.01004 -0.01053 1.88976 A13 1.89792 -0.00034 0.00006 -0.00218 -0.00209 1.89584 A14 1.90034 -0.00001 -0.00022 -0.00367 -0.00392 1.89642 A15 1.93735 0.00137 -0.00114 -0.00800 -0.00916 1.92819 A16 1.87820 0.00028 0.00043 0.00687 0.00727 1.88547 A17 1.91849 -0.00054 0.00058 0.00732 0.00787 1.92636 A18 1.93025 -0.00078 0.00035 0.00000 0.00028 1.93052 A19 2.03138 -0.00171 -0.00012 -0.00583 -0.00595 2.02543 A20 2.16228 0.00163 -0.00035 0.00258 0.00223 2.16450 A21 2.08831 0.00010 0.00046 0.00348 0.00394 2.09225 A22 2.12606 0.00004 -0.00029 -0.00543 -0.00860 2.11746 A23 2.12899 0.00002 0.00044 0.00432 0.00189 2.13088 A24 2.02807 -0.00005 -0.00011 0.00254 -0.00046 2.02761 D1 -3.14035 -0.00026 -0.00431 -0.05680 -0.06109 3.08175 D2 0.05448 -0.00098 0.00539 -0.05203 -0.04666 0.00782 D3 -0.02175 0.00056 -0.00720 -0.03254 -0.03972 -0.06147 D4 -3.11010 -0.00015 0.00250 -0.02776 -0.02529 -3.13539 D5 -2.23793 0.00046 -0.00895 -0.02032 -0.02930 -2.26723 D6 -0.16749 0.00036 -0.00833 -0.01101 -0.01935 -0.18684 D7 1.94381 0.00039 -0.00871 -0.01560 -0.02432 1.91949 D8 0.95491 -0.00022 0.00040 -0.01542 -0.01502 0.93989 D9 3.02536 -0.00032 0.00101 -0.00611 -0.00507 3.02028 D10 -1.14653 -0.00029 0.00063 -0.01069 -0.01004 -1.15657 D11 0.97894 0.00007 -0.00098 -0.01164 -0.01262 0.96632 D12 -1.06283 -0.00006 -0.00140 -0.01658 -0.01796 -1.08079 D13 3.09153 0.00004 -0.00094 -0.00899 -0.00993 3.08160 D14 -1.13408 -0.00003 -0.00075 -0.00975 -0.01049 -1.14457 D15 3.10734 -0.00016 -0.00117 -0.01470 -0.01584 3.09150 D16 0.97851 -0.00006 -0.00071 -0.00710 -0.00781 0.97070 D17 3.10662 0.00007 -0.00069 -0.00414 -0.00485 3.10177 D18 1.06485 -0.00007 -0.00111 -0.00908 -0.01019 1.05466 D19 -1.06398 0.00003 -0.00065 -0.00149 -0.00216 -1.06614 D20 -1.42171 0.00042 0.02100 0.22914 0.25016 -1.17156 D21 1.66656 0.00105 0.02094 0.23437 0.25532 1.92189 D22 0.67872 0.00053 0.02073 0.22606 0.24677 0.92550 D23 -2.51618 0.00115 0.02067 0.23130 0.25194 -2.26424 D24 2.75018 0.00005 0.02182 0.23912 0.26096 3.01114 D25 -0.44473 0.00067 0.02176 0.24436 0.26613 -0.17860 D26 -0.02182 0.00271 -0.00300 0.23410 0.23094 0.20912 D27 3.13210 0.00162 -0.00500 0.08960 0.08475 -3.06633 D28 3.06481 0.00331 -0.00307 0.23923 0.23601 -2.98236 D29 -0.06445 0.00221 -0.00507 0.09473 0.08982 0.02537 Item Value Threshold Converged? Maximum Force 0.005969 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.870029 0.001800 NO RMS Displacement 0.147679 0.001200 NO Predicted change in Energy=-2.162917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909165 -0.324219 0.114470 2 1 0 -2.406051 0.308016 0.822589 3 1 0 -3.966593 -0.177884 0.002430 4 6 0 -2.261405 -1.227051 -0.577972 5 1 0 -2.807615 -1.879895 -1.237510 6 6 0 -0.778642 -1.492292 -0.466348 7 1 0 -0.328923 -1.497699 -1.454680 8 1 0 -0.286762 -0.722326 0.116750 9 6 0 -0.502788 -2.866223 0.208551 10 1 0 -1.026753 -3.637496 -0.348159 11 1 0 -0.905672 -2.845750 1.212764 12 6 0 0.979737 -3.153087 0.236241 13 1 0 1.447313 -3.317073 -0.719150 14 6 0 1.711734 -3.157936 1.337240 15 1 0 1.256341 -3.142022 2.311494 16 1 0 2.776196 -3.299075 1.314102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074373 0.000000 3 H 1.073369 1.828675 0.000000 4 C 1.309265 2.083008 2.084535 0.000000 5 H 2.063563 3.031867 2.403648 1.076820 0.000000 6 C 2.498174 2.747895 3.480008 1.510430 2.204916 7 H 3.239898 3.572257 4.134940 2.139242 2.517370 8 H 2.652451 2.459919 3.721646 2.153277 3.086857 9 C 3.501612 3.751699 4.389488 2.529474 2.894160 10 H 3.838660 4.340527 4.553514 2.717982 2.655480 11 H 3.402698 3.514202 4.236940 2.768562 3.248708 12 C 4.810498 4.877151 5.776910 3.857145 4.258755 13 H 5.350794 5.510593 6.299648 4.259427 4.520906 14 C 5.556782 5.406833 6.550254 4.814789 5.356047 15 H 5.488020 5.247162 6.434045 4.938690 5.541130 16 H 6.527804 6.333117 7.545034 5.766338 6.301090 6 7 8 9 10 6 C 0.000000 7 H 1.085852 0.000000 8 H 1.083881 1.752818 0.000000 9 C 1.555401 2.160885 2.156708 0.000000 10 H 2.162737 2.508004 3.043344 1.085968 0.000000 11 H 2.160418 3.043868 2.468446 1.082209 1.754423 12 C 2.518685 2.704092 2.743519 1.510278 2.145269 13 H 2.889397 2.646911 3.230859 2.206080 2.522164 14 C 3.497038 3.836076 3.378724 2.502627 3.251132 15 H 3.818268 4.404648 3.612893 2.755534 3.540023 16 H 4.367075 4.533527 4.177917 3.487312 4.164140 11 12 13 14 15 11 H 0.000000 12 C 2.145419 0.000000 13 H 3.080743 1.076239 0.000000 14 C 2.638895 1.322135 2.079419 0.000000 15 H 2.443212 2.093635 3.041696 1.075549 0.000000 16 H 3.711055 2.100086 2.429067 1.074028 1.824670 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 -2.779175 -0.640479 -0.013455 2 1 0 -2.532170 -1.571339 0.462744 3 1 0 -3.753724 -0.568919 -0.457589 4 6 0 -1.931674 0.356901 -0.047372 5 1 0 -2.192800 1.254731 -0.581464 6 6 0 -0.544240 0.323829 0.548724 7 1 0 -0.390322 1.197467 1.174936 8 1 0 -0.405611 -0.555269 1.167405 9 6 0 0.544539 0.315180 -0.562023 10 1 0 0.385960 1.172269 -1.209773 11 1 0 0.425085 -0.580922 -1.156925 12 6 0 1.924225 0.366931 0.050128 13 1 0 2.182221 1.280360 0.557449 14 6 0 2.777373 -0.643030 0.037500 15 1 0 2.610194 -1.508485 -0.578816 16 1 0 3.724884 -0.595882 0.541024 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9093970 1.4515594 1.3997388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7197515322 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997247 0.073935 0.002051 -0.005341 Ang= 8.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690884612 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0018 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 -0.003815274 0.006644417 0.004102323 2 1 -0.000510774 0.001943412 -0.000975176 3 1 -0.000237716 -0.000383089 0.001647257 4 6 0.004771169 -0.008191636 -0.001306355 5 1 0.001416977 0.001236074 -0.002649401 6 6 0.000225773 -0.002442712 0.000661626 7 1 -0.000187017 0.000690901 -0.000499383 8 1 -0.001581997 0.000927736 -0.000641746 9 6 0.000209860 -0.002405319 -0.002610562 10 1 -0.000063768 -0.000664267 0.000154005 11 1 0.000028086 -0.000588449 0.000844949 12 6 0.003265906 0.003036476 0.007764059 13 1 0.000500341 0.004066364 -0.000758482 14 6 -0.004507471 -0.011535178 -0.004955528 15 1 0.001058878 0.008366726 -0.000283975 16 1 -0.000572973 -0.000701455 -0.000493610 ------------------------------------------------------------------- Cartesian Forces: Max 0.011535178 RMS 0.003410967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010440762 RMS 0.002127484 Search for a local minimum. Step number 17 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 15 17 16 DE= 6.28D-04 DEPred=-2.16D-03 R=-2.90D-01 Trust test=-2.90D-01 RLast= 7.27D-01 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00200 0.00237 0.01897 0.02256 Eigenvalues --- 0.02777 0.03422 0.04072 0.04224 0.04694 Eigenvalues --- 0.04914 0.05393 0.05407 0.08828 0.09086 Eigenvalues --- 0.12505 0.12551 0.15113 0.15641 0.15988 Eigenvalues --- 0.16021 0.16053 0.16854 0.21286 0.21846 Eigenvalues --- 0.21962 0.22110 0.28119 0.28368 0.28580 Eigenvalues --- 0.36506 0.37100 0.37196 0.37200 0.37224 Eigenvalues --- 0.37226 0.37229 0.37232 0.37261 0.37415 Eigenvalues --- 0.59028 0.72601 RFO step: Lambda=-9.50303099D-04 EMin= 5.60838921D-04 Quartic linear search produced a step of -0.58409. Iteration 1 RMS(Cart)= 0.04392680 RMS(Int)= 0.00184828 Iteration 2 RMS(Cart)= 0.00309560 RMS(Int)= 0.00032890 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00032877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 0.00026 0.00056 0.00031 0.00087 2.03114 R2 2.02837 0.00001 -0.00007 -0.00034 -0.00040 2.02797 R3 2.47415 0.01044 0.00628 0.00851 0.01479 2.48894 R4 2.03489 0.00015 0.00052 0.00027 0.00079 2.03569 R5 2.85430 -0.00144 -0.00362 -0.00240 -0.00602 2.84828 R6 2.05196 0.00037 0.00027 0.00086 0.00113 2.05310 R7 2.04824 -0.00040 -0.00040 -0.00050 -0.00090 2.04734 R8 2.93928 0.00021 -0.00190 0.00241 0.00051 2.93979 R9 2.05218 0.00042 -0.00093 0.00101 0.00008 2.05226 R10 2.04508 0.00076 0.00147 -0.00033 0.00114 2.04622 R11 2.85401 -0.00084 0.00289 -0.00630 -0.00342 2.85060 R12 2.03380 0.00027 -0.00037 0.00080 0.00043 2.03423 R13 2.49847 -0.00699 -0.01089 -0.00193 -0.01282 2.48565 R14 2.03249 -0.00058 -0.00013 -0.00112 -0.00126 2.03124 R15 2.02962 -0.00047 -0.00059 -0.00080 -0.00139 2.02823 A1 2.03745 -0.00132 -0.00559 -0.00286 -0.00843 2.02902 A2 2.12080 0.00092 0.00245 0.00235 0.00482 2.12561 A3 2.12493 0.00040 0.00302 0.00051 0.00355 2.12848 A4 2.08408 0.00114 0.00277 0.00293 0.00556 2.08964 A5 2.17450 0.00043 0.00155 0.00319 0.00460 2.17910 A6 2.02278 -0.00151 -0.00391 -0.00471 -0.00877 2.01401 A7 1.91791 -0.00026 -0.00012 -0.00116 -0.00128 1.91663 A8 1.93961 -0.00157 -0.00662 -0.00455 -0.01117 1.92845 A9 1.94045 0.00039 -0.00060 -0.00011 -0.00070 1.93974 A10 1.88099 -0.00008 -0.00130 0.00035 -0.00098 1.88001 A11 1.89345 0.00021 0.00269 0.00387 0.00656 1.90001 A12 1.88976 0.00134 0.00615 0.00184 0.00798 1.89774 A13 1.89584 0.00011 0.00122 0.00288 0.00409 1.89993 A14 1.89642 0.00018 0.00229 0.00313 0.00543 1.90185 A15 1.92819 0.00095 0.00535 -0.00207 0.00329 1.93148 A16 1.88547 -0.00008 -0.00425 0.00140 -0.00287 1.88260 A17 1.92636 -0.00043 -0.00460 -0.00126 -0.00587 1.92049 A18 1.93052 -0.00073 -0.00016 -0.00382 -0.00397 1.92655 A19 2.02543 -0.00129 0.00347 -0.00672 -0.00325 2.02219 A20 2.16450 0.00205 -0.00130 0.00476 0.00345 2.16796 A21 2.09225 -0.00076 -0.00230 0.00235 0.00004 2.09230 A22 2.11746 0.00161 0.00502 0.00454 0.00801 2.12547 A23 2.13088 -0.00102 -0.00110 -0.00099 -0.00365 2.12723 A24 2.02761 0.00013 0.00027 0.00397 0.00269 2.03030 D1 3.08175 0.00222 0.03568 0.03741 0.07315 -3.12829 D2 0.00782 0.00111 0.02725 0.01136 0.03855 0.04637 D3 -0.06147 0.00183 0.02320 0.03859 0.06185 0.00038 D4 -3.13539 0.00073 0.01477 0.01253 0.02724 -3.10815 D5 -2.26723 0.00125 0.01711 0.01433 0.03140 -2.23583 D6 -0.18684 0.00001 0.01130 0.01116 0.02242 -0.16442 D7 1.91949 0.00090 0.01420 0.01033 0.02449 1.94398 D8 0.93989 0.00010 0.00877 -0.01116 -0.00235 0.93754 D9 3.02028 -0.00115 0.00296 -0.01433 -0.01133 3.00896 D10 -1.15657 -0.00025 0.00587 -0.01516 -0.00925 -1.16583 D11 0.96632 0.00030 0.00737 -0.00127 0.00611 0.97243 D12 -1.08079 0.00024 0.01049 -0.00627 0.00422 -1.07657 D13 3.08160 0.00043 0.00580 -0.00227 0.00354 3.08514 D14 -1.14457 0.00024 0.00613 -0.00229 0.00385 -1.14073 D15 3.09150 0.00017 0.00925 -0.00729 0.00196 3.09346 D16 0.97070 0.00036 0.00456 -0.00329 0.00128 0.97198 D17 3.10177 -0.00051 0.00283 -0.00578 -0.00295 3.09882 D18 1.05466 -0.00057 0.00595 -0.01078 -0.00484 1.04982 D19 -1.06614 -0.00038 0.00126 -0.00678 -0.00552 -1.07166 D20 -1.17156 -0.00018 -0.14611 0.23458 0.08846 -1.08310 D21 1.92189 0.00004 -0.14913 0.24406 0.09492 2.01681 D22 0.92550 0.00029 -0.14414 0.23602 0.09188 1.01738 D23 -2.26424 0.00051 -0.14716 0.24550 0.09834 -2.16590 D24 3.01114 -0.00055 -0.15242 0.23451 0.08210 3.09323 D25 -0.17860 -0.00033 -0.15544 0.24399 0.08856 -0.09005 D26 0.20912 -0.00738 -0.13489 -0.05615 -0.19102 0.01810 D27 -3.06633 -0.00074 -0.04950 0.01353 -0.03599 -3.10232 D28 -2.98236 -0.00716 -0.13785 -0.04656 -0.18440 3.11642 D29 0.02537 -0.00052 -0.05246 0.02311 -0.02936 -0.00399 Item Value Threshold Converged? Maximum Force 0.010441 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.186695 0.001800 NO RMS Displacement 0.043951 0.001200 NO Predicted change in Energy=-1.223922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921137 -0.317189 0.106279 2 1 0 -2.417462 0.367752 0.763876 3 1 0 -3.984280 -0.198418 0.020946 4 6 0 -2.266646 -1.240653 -0.567206 5 1 0 -2.803446 -1.902036 -1.226646 6 6 0 -0.783903 -1.491841 -0.466364 7 1 0 -0.342270 -1.493306 -1.459004 8 1 0 -0.304425 -0.707289 0.106650 9 6 0 -0.491614 -2.858891 0.216171 10 1 0 -1.007230 -3.642109 -0.331666 11 1 0 -0.888673 -2.841421 1.223406 12 6 0 0.991082 -3.135475 0.240632 13 1 0 1.469222 -3.218278 -0.720256 14 6 0 1.707755 -3.230220 1.339518 15 1 0 1.265729 -3.129418 2.314110 16 1 0 2.768249 -3.393219 1.312370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073155 1.824120 0.000000 4 C 1.317091 2.093202 2.093429 0.000000 5 H 2.074194 3.043534 2.419333 1.077238 0.000000 6 C 2.505094 2.764071 3.486090 1.507246 2.196552 7 H 3.237888 3.565271 4.138989 2.135968 2.505681 8 H 2.645630 2.460200 3.715862 2.142165 3.074118 9 C 3.517799 3.797380 4.394877 2.526482 2.888228 10 H 3.861338 4.389528 4.565761 2.721874 2.656169 11 H 3.427919 3.584293 4.244309 2.769036 3.248316 12 C 4.823509 4.915746 5.781764 3.854315 4.251202 13 H 5.326794 5.492592 6.277708 4.229791 4.499402 14 C 5.606538 5.504015 6.582531 4.836304 5.357257 15 H 5.505724 5.310303 6.435212 4.934277 5.531872 16 H 6.579189 6.429413 7.580975 5.789344 6.301905 6 7 8 9 10 6 C 0.000000 7 H 1.086451 0.000000 8 H 1.083404 1.752292 0.000000 9 C 1.555671 2.166411 2.162504 0.000000 10 H 2.166026 2.516031 3.049462 1.086009 0.000000 11 H 2.165102 3.051441 2.478509 1.082813 1.753114 12 C 2.520307 2.713542 2.755427 1.508470 2.139498 13 H 2.849846 2.608214 3.183499 2.202483 2.542331 14 C 3.534336 3.879587 3.454564 2.497402 3.214599 15 H 3.822785 4.415757 3.633865 2.750052 3.525524 16 H 4.404193 4.578811 4.255503 3.480497 4.125414 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 H 3.078882 1.076466 0.000000 14 C 2.627943 1.315351 2.073573 0.000000 15 H 2.431877 2.091597 3.042479 1.074885 0.000000 16 H 3.699388 2.091262 2.418603 1.073291 1.825004 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 -2.798552 -0.632516 0.007348 2 1 0 -2.593192 -1.519576 0.578502 3 1 0 -3.755599 -0.590298 -0.476327 4 6 0 -1.928814 0.352607 -0.081062 5 1 0 -2.174148 1.232084 -0.652703 6 6 0 -0.553570 0.345418 0.535739 7 1 0 -0.410447 1.245536 1.127077 8 1 0 -0.438887 -0.505132 1.196932 9 6 0 0.551298 0.280904 -0.557520 10 1 0 0.411758 1.108402 -1.246862 11 1 0 0.439837 -0.639645 -1.116671 12 6 0 1.922671 0.353783 0.066585 13 1 0 2.145310 1.257900 0.606756 14 6 0 2.807947 -0.618065 0.022484 15 1 0 2.608762 -1.542516 -0.488489 16 1 0 3.760722 -0.539539 0.510343 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1949850 1.4361749 1.3888188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5511049666 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995807 0.091292 0.002950 -0.005143 Ang= 10.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.017441 0.000999 0.000102 Ang= 2.00 deg. Keep R1 ints in memory in canonical form, NReq=4722551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692475570 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0018 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 0.001153286 0.000094516 -0.001257482 2 1 -0.000052759 -0.000634165 0.000509331 3 1 -0.000110177 0.000033466 -0.000380845 4 6 -0.001660660 0.000251382 0.000794527 5 1 -0.000249974 -0.000029025 0.000467317 6 6 -0.000096024 -0.000492938 0.000858454 7 1 0.000026917 -0.000192074 -0.000053130 8 1 -0.000103941 0.000274530 0.000028125 9 6 0.000821614 0.001774979 -0.002574407 10 1 -0.000087264 -0.000359652 -0.000270324 11 1 -0.000217633 -0.000158408 0.000246122 12 6 -0.000923081 0.000717300 0.001358541 13 1 -0.000258503 -0.001024543 -0.000282851 14 6 0.001707116 0.001355144 0.000642886 15 1 0.000018882 -0.000854580 -0.000203540 16 1 0.000032200 -0.000755931 0.000117275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574407 RMS 0.000794784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289502 RMS 0.000615263 Search for a local minimum. Step number 18 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 17 16 18 DE= -9.63D-04 DEPred=-1.22D-03 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-01 DXNew= 1.0607D-01 2.5657D+00 Trust test= 7.87D-01 RLast= 8.55D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 0 -1 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00189 0.00237 0.01547 0.02126 Eigenvalues --- 0.02990 0.03417 0.04079 0.04221 0.04817 Eigenvalues --- 0.05015 0.05377 0.05398 0.08800 0.09039 Eigenvalues --- 0.12504 0.12545 0.15178 0.15506 0.15942 Eigenvalues --- 0.15989 0.16039 0.16858 0.20649 0.21631 Eigenvalues --- 0.22004 0.22128 0.28168 0.28476 0.28718 Eigenvalues --- 0.36502 0.37097 0.37148 0.37199 0.37225 Eigenvalues --- 0.37227 0.37228 0.37234 0.37252 0.37406 Eigenvalues --- 0.59008 0.72033 RFO step: Lambda=-3.04741680D-04 EMin= 1.32983975D-03 Quartic linear search produced a step of -0.07285. Iteration 1 RMS(Cart)= 0.03911275 RMS(Int)= 0.00060647 Iteration 2 RMS(Cart)= 0.00101115 RMS(Int)= 0.00005192 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00012 0.00001 -0.00004 -0.00003 2.03111 R2 2.02797 0.00014 0.00002 0.00000 0.00003 2.02800 R3 2.48894 -0.00142 -0.00029 0.00409 0.00379 2.49274 R4 2.03569 -0.00014 0.00001 -0.00007 -0.00006 2.03562 R5 2.84828 0.00085 -0.00001 0.00324 0.00323 2.85151 R6 2.05310 0.00006 -0.00005 0.00031 0.00026 2.05335 R7 2.04734 0.00017 0.00002 0.00026 0.00028 2.04762 R8 2.93979 -0.00083 -0.00027 -0.00266 -0.00294 2.93686 R9 2.05226 0.00044 -0.00012 0.00152 0.00140 2.05366 R10 2.04622 0.00031 0.00010 0.00068 0.00078 2.04700 R11 2.85060 0.00070 0.00061 0.00002 0.00063 2.85122 R12 2.03423 0.00022 -0.00008 0.00091 0.00083 2.03505 R13 2.48565 0.00144 -0.00042 0.00326 0.00284 2.48849 R14 2.03124 -0.00027 0.00007 -0.00123 -0.00116 2.03008 R15 2.02823 0.00014 0.00003 0.00012 0.00015 2.02838 A1 2.02902 0.00023 -0.00008 0.00031 0.00020 2.02923 A2 2.12561 0.00000 -0.00005 0.00143 0.00136 2.12697 A3 2.12848 -0.00023 0.00012 -0.00159 -0.00150 2.12698 A4 2.08964 -0.00011 -0.00006 0.00011 -0.00002 2.08961 A5 2.17910 -0.00041 -0.00014 -0.00010 -0.00032 2.17878 A6 2.01401 0.00053 0.00015 0.00067 0.00075 2.01476 A7 1.91663 -0.00002 0.00008 -0.00359 -0.00351 1.91312 A8 1.92845 -0.00035 -0.00001 -0.00373 -0.00376 1.92469 A9 1.93974 0.00046 -0.00002 0.00438 0.00436 1.94410 A10 1.88001 0.00010 -0.00009 0.00016 0.00006 1.88007 A11 1.90001 -0.00042 -0.00014 -0.00232 -0.00245 1.89756 A12 1.89774 0.00021 0.00019 0.00504 0.00523 1.90297 A13 1.89993 -0.00054 -0.00015 -0.00044 -0.00058 1.89934 A14 1.90185 -0.00065 -0.00011 -0.00008 -0.00017 1.90168 A15 1.93148 0.00229 0.00043 0.01356 0.01398 1.94546 A16 1.88260 0.00027 -0.00032 -0.00207 -0.00241 1.88019 A17 1.92049 -0.00078 -0.00015 -0.00424 -0.00442 1.91608 A18 1.92655 -0.00064 0.00027 -0.00703 -0.00679 1.91977 A19 2.02219 -0.00121 0.00067 -0.00938 -0.00893 2.01326 A20 2.16796 0.00204 -0.00041 0.01341 0.01277 2.18073 A21 2.09230 -0.00080 -0.00029 -0.00259 -0.00310 2.08919 A22 2.12547 0.00000 0.00004 0.00219 0.00220 2.12767 A23 2.12723 0.00012 0.00013 -0.00031 -0.00023 2.12701 A24 2.03030 -0.00010 -0.00016 -0.00159 -0.00180 2.02851 D1 -3.12829 -0.00058 -0.00088 -0.00924 -0.01012 -3.13840 D2 0.04637 -0.00080 0.00059 -0.03550 -0.03491 0.01146 D3 0.00038 -0.00015 -0.00161 0.00422 0.00261 0.00299 D4 -3.10815 -0.00036 -0.00014 -0.02205 -0.02218 -3.13033 D5 -2.23583 0.00015 -0.00015 0.09012 0.08996 -2.14587 D6 -0.16442 0.00005 -0.00022 0.08579 0.08557 -0.07884 D7 1.94398 0.00039 -0.00001 0.09256 0.09255 2.03653 D8 0.93754 -0.00005 0.00127 0.06488 0.06614 1.00368 D9 3.00896 -0.00014 0.00119 0.06055 0.06175 3.07071 D10 -1.16583 0.00019 0.00141 0.06732 0.06872 -1.09710 D11 0.97243 -0.00013 0.00047 0.00786 0.00832 0.98075 D12 -1.07657 0.00022 0.00100 0.01063 0.01163 -1.06494 D13 3.08514 -0.00002 0.00047 0.01081 0.01127 3.09640 D14 -1.14073 -0.00013 0.00048 0.01108 0.01156 -1.12917 D15 3.09346 0.00022 0.00101 0.01385 0.01487 3.10833 D16 0.97198 -0.00001 0.00048 0.01403 0.01450 0.98649 D17 3.09882 -0.00013 0.00057 0.00937 0.00993 3.10875 D18 1.04982 0.00022 0.00110 0.01213 0.01324 1.06306 D19 -1.07166 -0.00002 0.00056 0.01231 0.01288 -1.05878 D20 -1.08310 -0.00041 -0.02467 -0.05730 -0.08196 -1.16505 D21 2.01681 0.00021 -0.02552 -0.01708 -0.04262 1.97418 D22 1.01738 -0.00012 -0.02467 -0.05188 -0.07656 0.94082 D23 -2.16590 0.00050 -0.02552 -0.01166 -0.03722 -2.20312 D24 3.09323 -0.00068 -0.02499 -0.06146 -0.08641 3.00682 D25 -0.09005 -0.00006 -0.02584 -0.02124 -0.04708 -0.13712 D26 0.01810 0.00040 -0.00291 0.00709 0.00416 0.02225 D27 -3.10232 -0.00096 -0.00355 -0.00948 -0.01306 -3.11538 D28 3.11642 0.00104 -0.00376 0.04871 0.04497 -3.12179 D29 -0.00399 -0.00032 -0.00440 0.03214 0.02776 0.02377 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.107474 0.001800 NO RMS Displacement 0.039050 0.001200 NO Predicted change in Energy=-1.728276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930516 -0.287645 0.086100 2 1 0 -2.427145 0.418742 0.720815 3 1 0 -3.992482 -0.166792 -0.010413 4 6 0 -2.279326 -1.249237 -0.539451 5 1 0 -2.818144 -1.936798 -1.169773 6 6 0 -0.792795 -1.488986 -0.441019 7 1 0 -0.351714 -1.457236 -1.433548 8 1 0 -0.325629 -0.712083 0.152498 9 6 0 -0.482713 -2.870981 0.198683 10 1 0 -0.980331 -3.644751 -0.379831 11 1 0 -0.891798 -2.894367 1.201422 12 6 0 1.001408 -3.139523 0.240572 13 1 0 1.474512 -3.265139 -0.718654 14 6 0 1.722146 -3.222980 1.339514 15 1 0 1.283886 -3.121317 2.315041 16 1 0 2.781592 -3.392919 1.310858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074815 0.000000 3 H 1.073169 1.824232 0.000000 4 C 1.319099 2.095775 2.094390 0.000000 5 H 2.075946 3.045615 2.419939 1.077205 0.000000 6 C 2.508171 2.767740 3.488783 1.508954 2.198557 7 H 3.213641 3.531003 4.116521 2.135031 2.526426 8 H 2.640075 2.453186 3.710754 2.141089 3.075867 9 C 3.560623 3.856904 4.435632 2.530358 2.863495 10 H 3.910303 4.451591 4.615811 2.729717 2.630336 11 H 3.492179 3.683065 4.303771 2.768091 3.201611 12 C 4.859742 4.964560 5.817134 3.865855 4.245538 13 H 5.377488 5.555716 6.323716 4.264654 4.516070 14 C 5.642208 5.555317 6.619635 4.841276 5.344625 15 H 5.546085 5.370784 6.478966 4.934499 5.511230 16 H 6.615961 6.481347 7.618512 5.799302 6.295305 6 7 8 9 10 6 C 0.000000 7 H 1.086588 0.000000 8 H 1.083552 1.752562 0.000000 9 C 1.554117 2.163334 2.165098 0.000000 10 H 2.164772 2.508127 3.051647 1.086749 0.000000 11 H 2.163911 3.049607 2.486596 1.083228 1.752505 12 C 2.531404 2.731979 2.767896 1.508803 2.137158 13 H 2.893525 2.667338 3.243071 2.197180 2.507023 14 C 3.535812 3.886981 3.450652 2.507350 3.230700 15 H 3.817457 4.415458 3.615458 2.768124 3.558511 16 H 4.412514 4.593065 4.264212 3.487842 4.132059 11 12 13 14 15 11 H 0.000000 12 C 2.137186 0.000000 13 H 3.069787 1.076904 0.000000 14 C 2.638136 1.316853 2.073441 0.000000 15 H 2.454639 2.093692 3.043079 1.074272 0.000000 16 H 3.708683 2.092553 2.417376 1.073371 1.823534 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 -2.827831 -0.615769 -0.017918 2 1 0 -2.641838 -1.534491 0.507994 3 1 0 -3.787184 -0.524724 -0.490193 4 6 0 -1.927312 0.346170 -0.079234 5 1 0 -2.151368 1.254323 -0.613488 6 6 0 -0.555661 0.283958 0.546581 7 1 0 -0.427738 1.119984 1.228761 8 1 0 -0.445395 -0.629082 1.119543 9 6 0 0.562343 0.344042 -0.531258 10 1 0 0.428662 1.244153 -1.125355 11 1 0 0.458669 -0.506764 -1.193651 12 6 0 1.934568 0.345308 0.096023 13 1 0 2.178368 1.223288 0.669987 14 6 0 2.814359 -0.628521 -0.012269 15 1 0 2.615367 -1.511786 -0.590460 16 1 0 3.769652 -0.586027 0.475313 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3300565 1.4216084 1.3757359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1541161154 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999295 -0.037524 0.000533 0.001254 Ang= -4.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692533139 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 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 0.002075217 -0.002976116 -0.001355022 2 1 0.000127120 -0.000266166 -0.000160644 3 1 -0.000127074 -0.000074802 -0.000217930 4 6 -0.001695716 0.003008737 0.000988818 5 1 -0.000225517 0.000060434 0.000357716 6 6 0.000102805 -0.000633508 0.000581334 7 1 0.000063122 0.000062347 -0.000206631 8 1 0.000142618 -0.000120874 0.000016533 9 6 -0.000039021 0.000582409 0.001243479 10 1 0.000178405 0.000041128 -0.000020116 11 1 -0.000687588 0.000169734 0.000168499 12 6 0.000320907 -0.001769941 -0.000473916 13 1 0.000664440 0.001277553 -0.000010812 14 6 -0.000495215 0.000897020 -0.000869910 15 1 -0.000282064 0.000514539 0.000122470 16 1 -0.000122438 -0.000772493 -0.000163870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008737 RMS 0.000911674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004264672 RMS 0.000633476 Search for a local minimum. Step number 19 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 17 18 19 DE= -5.76D-05 DEPred=-1.73D-04 R= 3.33D-01 Trust test= 3.33D-01 RLast= 2.63D-01 DXMaxT set to 1.06D-01 ITU= 0 1 -1 1 -1 1 0 -1 0 -1 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00179 0.00203 0.00243 0.02030 0.02146 Eigenvalues --- 0.02575 0.03342 0.04066 0.04195 0.04818 Eigenvalues --- 0.04961 0.05328 0.05378 0.09034 0.09066 Eigenvalues --- 0.12489 0.12726 0.15137 0.15702 0.15966 Eigenvalues --- 0.16028 0.16041 0.16863 0.20201 0.21649 Eigenvalues --- 0.21985 0.22158 0.28099 0.28425 0.28614 Eigenvalues --- 0.36548 0.37055 0.37131 0.37214 0.37215 Eigenvalues --- 0.37228 0.37229 0.37236 0.37290 0.37364 Eigenvalues --- 0.63179 0.72997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-4.94190257D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61271 0.38729 Iteration 1 RMS(Cart)= 0.02149829 RMS(Int)= 0.00023096 Iteration 2 RMS(Cart)= 0.00030181 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00021 0.00001 -0.00028 -0.00027 2.03083 R2 2.02800 0.00014 -0.00001 0.00048 0.00047 2.02847 R3 2.49274 -0.00426 -0.00147 -0.00667 -0.00814 2.48460 R4 2.03562 -0.00014 0.00002 -0.00027 -0.00025 2.03537 R5 2.85151 -0.00017 -0.00125 0.00140 0.00015 2.85166 R6 2.05335 0.00022 -0.00010 0.00029 0.00019 2.05354 R7 2.04762 -0.00002 -0.00011 0.00038 0.00027 2.04789 R8 2.93686 -0.00093 0.00114 -0.00336 -0.00222 2.93463 R9 2.05366 -0.00010 -0.00054 0.00074 0.00020 2.05385 R10 2.04700 0.00041 -0.00030 0.00111 0.00080 2.04781 R11 2.85122 0.00002 -0.00024 0.00132 0.00108 2.85230 R12 2.03505 0.00015 -0.00032 0.00086 0.00054 2.03560 R13 2.48849 -0.00129 -0.00110 0.00025 -0.00085 2.48764 R14 2.03008 0.00027 0.00045 0.00021 0.00066 2.03074 R15 2.02838 0.00001 -0.00006 0.00044 0.00038 2.02876 A1 2.02923 0.00031 -0.00008 0.00120 0.00113 2.03036 A2 2.12697 -0.00022 -0.00053 -0.00081 -0.00132 2.12565 A3 2.12698 -0.00009 0.00058 -0.00039 0.00019 2.12718 A4 2.08961 -0.00014 0.00001 -0.00108 -0.00105 2.08857 A5 2.17878 -0.00033 0.00012 -0.00197 -0.00182 2.17696 A6 2.01476 0.00047 -0.00029 0.00306 0.00279 2.01755 A7 1.91312 -0.00007 0.00136 -0.00161 -0.00024 1.91287 A8 1.92469 0.00020 0.00146 -0.00016 0.00130 1.92599 A9 1.94410 -0.00009 -0.00169 0.00153 -0.00016 1.94395 A10 1.88007 -0.00002 -0.00002 0.00028 0.00025 1.88033 A11 1.89756 0.00014 0.00095 -0.00171 -0.00076 1.89679 A12 1.90297 -0.00017 -0.00203 0.00162 -0.00040 1.90257 A13 1.89934 0.00019 0.00023 -0.00229 -0.00207 1.89728 A14 1.90168 -0.00003 0.00007 -0.00092 -0.00087 1.90081 A15 1.94546 -0.00079 -0.00541 0.00587 0.00046 1.94592 A16 1.88019 -0.00012 0.00093 -0.00146 -0.00051 1.87968 A17 1.91608 0.00000 0.00171 -0.00401 -0.00229 1.91378 A18 1.91977 0.00077 0.00263 0.00253 0.00517 1.92494 A19 2.01326 0.00088 0.00346 -0.00156 0.00193 2.01519 A20 2.18073 -0.00095 -0.00495 0.00387 -0.00105 2.17969 A21 2.08919 0.00007 0.00120 -0.00232 -0.00109 2.08810 A22 2.12767 -0.00024 -0.00085 -0.00026 -0.00112 2.12655 A23 2.12701 -0.00007 0.00009 0.00115 0.00123 2.12824 A24 2.02851 0.00031 0.00070 -0.00083 -0.00015 2.02836 D1 -3.13840 -0.00012 0.00392 -0.01175 -0.00782 3.13696 D2 0.01146 0.00009 0.01352 -0.01387 -0.00036 0.01111 D3 0.00299 -0.00020 -0.00101 -0.00779 -0.00880 -0.00581 D4 -3.13033 0.00001 0.00859 -0.00992 -0.00133 -3.13166 D5 -2.14587 -0.00014 -0.03484 0.01463 -0.02022 -2.16608 D6 -0.07884 -0.00008 -0.03314 0.01388 -0.01927 -0.09811 D7 2.03653 -0.00022 -0.03584 0.01685 -0.01900 2.01754 D8 1.00368 0.00007 -0.02561 0.01260 -0.01301 0.99067 D9 3.07071 0.00012 -0.02391 0.01185 -0.01206 3.05865 D10 -1.09710 -0.00001 -0.02661 0.01482 -0.01179 -1.10889 D11 0.98075 0.00005 -0.00322 -0.00075 -0.00397 0.97678 D12 -1.06494 0.00010 -0.00450 0.00279 -0.00171 -1.06665 D13 3.09640 -0.00034 -0.00436 -0.00355 -0.00791 3.08850 D14 -1.12917 0.00009 -0.00448 0.00141 -0.00306 -1.13223 D15 3.10833 0.00014 -0.00576 0.00496 -0.00081 3.10752 D16 0.98649 -0.00030 -0.00562 -0.00139 -0.00700 0.97948 D17 3.10875 0.00013 -0.00385 0.00114 -0.00271 3.10604 D18 1.06306 0.00018 -0.00513 0.00468 -0.00045 1.06260 D19 -1.05878 -0.00025 -0.00499 -0.00166 -0.00665 -1.06543 D20 -1.16505 0.00040 0.03174 0.02903 0.06077 -1.10428 D21 1.97418 -0.00004 0.01651 0.02430 0.04081 2.01500 D22 0.94082 0.00011 0.02965 0.02728 0.05694 0.99776 D23 -2.20312 -0.00033 0.01441 0.02256 0.03698 -2.16614 D24 3.00682 0.00043 0.03347 0.02459 0.05805 3.06487 D25 -0.13712 -0.00001 0.01823 0.01987 0.03809 -0.09904 D26 0.02225 -0.00017 -0.00161 -0.00531 -0.00692 0.01534 D27 -3.11538 -0.00044 0.00506 -0.02669 -0.02163 -3.13701 D28 -3.12179 -0.00063 -0.01742 -0.01023 -0.02765 3.13375 D29 0.02377 -0.00090 -0.01075 -0.03161 -0.04236 -0.01859 Item Value Threshold Converged? Maximum Force 0.004265 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.098007 0.001800 NO RMS Displacement 0.021507 0.001200 NO Predicted change in Energy=-8.458506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931802 -0.295526 0.081763 2 1 0 -2.427965 0.407982 0.719056 3 1 0 -3.994063 -0.174855 -0.014515 4 6 0 -2.281711 -1.250430 -0.546104 5 1 0 -2.821751 -1.939743 -1.173232 6 6 0 -0.794483 -1.486354 -0.447751 7 1 0 -0.356238 -1.469780 -1.442012 8 1 0 -0.325788 -0.700377 0.132730 9 6 0 -0.481098 -2.857242 0.211097 10 1 0 -0.983101 -3.638348 -0.353805 11 1 0 -0.886763 -2.864861 1.215926 12 6 0 1.003317 -3.128623 0.243827 13 1 0 1.479937 -3.213276 -0.718467 14 6 0 1.724608 -3.238753 1.339511 15 1 0 1.287092 -3.153122 2.317293 16 1 0 2.780760 -3.428703 1.307496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074671 0.000000 3 H 1.073420 1.824963 0.000000 4 C 1.314791 2.091017 2.090836 0.000000 5 H 2.071370 3.040993 2.414905 1.077073 0.000000 6 C 2.503315 2.760111 3.484973 1.509033 2.200387 7 H 3.214700 3.533874 4.116837 2.134997 2.524255 8 H 2.637766 2.447731 3.708651 2.142197 3.077564 9 C 3.547544 3.835363 4.425723 2.529309 2.869988 10 H 3.893791 4.428482 4.601824 2.724980 2.633885 11 H 3.474189 3.651532 4.290155 2.767131 3.210623 12 C 4.851583 4.950466 5.810791 3.865618 4.248839 13 H 5.349492 5.518304 6.300176 4.246465 4.509237 14 C 5.650369 5.561250 6.627523 4.853819 5.354502 15 H 5.564397 5.388643 6.495999 4.955364 5.526178 16 H 6.629674 6.495940 7.631086 5.814578 6.305485 6 7 8 9 10 6 C 0.000000 7 H 1.086687 0.000000 8 H 1.083694 1.752918 0.000000 9 C 1.552941 2.161807 2.163870 0.000000 10 H 2.162286 2.505960 3.049664 1.086852 0.000000 11 H 2.162549 3.048334 2.484552 1.083653 1.752603 12 C 2.531286 2.728040 2.770423 1.509373 2.136080 13 H 2.868542 2.633407 3.209337 2.199206 2.525910 14 C 3.551201 3.898211 3.479051 2.506792 3.218491 15 H 3.841424 4.434698 3.659188 2.765882 3.538924 16 H 4.431250 4.608463 4.298195 3.488320 4.119530 11 12 13 14 15 11 H 0.000000 12 C 2.141717 0.000000 13 H 3.076449 1.077192 0.000000 14 C 2.640896 1.316402 2.072628 0.000000 15 H 2.453926 2.092938 3.042473 1.074621 0.000000 16 H 3.711742 2.093023 2.417245 1.073575 1.823918 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 -2.824136 -0.615461 -0.000509 2 1 0 -2.633623 -1.514508 0.556570 3 1 0 -3.783682 -0.544546 -0.476399 4 6 0 -1.930808 0.344847 -0.092429 5 1 0 -2.156282 1.229811 -0.663468 6 6 0 -0.560604 0.307713 0.538717 7 1 0 -0.429663 1.177276 1.177155 8 1 0 -0.454675 -0.575359 1.157876 9 6 0 0.558721 0.307977 -0.537729 10 1 0 0.426280 1.176102 -1.178094 11 1 0 0.452311 -0.576159 -1.155211 12 6 0 1.930463 0.345425 0.090863 13 1 0 2.152891 1.229441 0.664783 14 6 0 2.826233 -0.615029 0.001214 15 1 0 2.638964 -1.514758 -0.555769 16 1 0 3.788264 -0.540130 0.471796 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4650235 1.4188622 1.3751036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2396000380 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.018317 0.000116 -0.000851 Ang= 2.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692586752 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0018 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 -0.000863938 0.001219709 0.001068050 2 1 -0.000058585 0.000146380 -0.000184362 3 1 -0.000000925 -0.000061806 0.000130290 4 6 0.000938786 -0.001040322 -0.000912574 5 1 0.000188004 -0.000005615 -0.000121312 6 6 0.000168414 -0.000632218 0.000140599 7 1 0.000044736 0.000202066 -0.000148920 8 1 -0.000087023 -0.000007212 -0.000085590 9 6 0.000012961 0.000498489 0.000514883 10 1 0.000162662 -0.000122113 0.000035746 11 1 0.000007365 -0.000177647 0.000026192 12 6 0.000261829 0.000682376 -0.000276802 13 1 -0.000098130 -0.000525273 0.000062972 14 6 -0.000446760 -0.000659407 0.000061067 15 1 -0.000174169 -0.000121913 -0.000050251 16 1 -0.000055228 0.000604507 -0.000259988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219709 RMS 0.000443464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001888082 RMS 0.000297746 Search for a local minimum. Step number 20 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 17 18 19 20 DE= -5.36D-05 DEPred=-8.46D-05 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.7838D-01 4.2351D-01 Trust test= 6.34D-01 RLast= 1.41D-01 DXMaxT set to 1.78D-01 ITU= 1 0 1 -1 1 -1 1 0 -1 0 -1 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00186 0.00204 0.00243 0.02107 0.02214 Eigenvalues --- 0.03146 0.03540 0.04039 0.04200 0.04821 Eigenvalues --- 0.05011 0.05328 0.05404 0.09015 0.09126 Eigenvalues --- 0.12469 0.12688 0.15177 0.15728 0.15958 Eigenvalues --- 0.16024 0.16066 0.16832 0.21033 0.21782 Eigenvalues --- 0.21966 0.22298 0.27984 0.28355 0.29081 Eigenvalues --- 0.36539 0.36985 0.37122 0.37213 0.37222 Eigenvalues --- 0.37229 0.37235 0.37238 0.37302 0.37360 Eigenvalues --- 0.68335 0.72871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.11011047D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59376 0.24915 0.15708 Iteration 1 RMS(Cart)= 0.00639582 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 -0.00004 0.00012 -0.00026 -0.00014 2.03069 R2 2.02847 -0.00002 -0.00020 0.00013 -0.00006 2.02841 R3 2.48460 0.00189 0.00271 -0.00023 0.00248 2.48708 R4 2.03537 -0.00002 0.00011 -0.00018 -0.00007 2.03530 R5 2.85166 -0.00016 -0.00057 0.00010 -0.00047 2.85119 R6 2.05354 0.00016 -0.00012 0.00044 0.00032 2.05386 R7 2.04789 -0.00009 -0.00015 -0.00008 -0.00023 2.04765 R8 2.93463 -0.00018 0.00136 -0.00182 -0.00045 2.93418 R9 2.05385 -0.00001 -0.00030 0.00015 -0.00015 2.05370 R10 2.04781 0.00002 -0.00045 0.00050 0.00005 2.04785 R11 2.85230 -0.00051 -0.00054 -0.00055 -0.00109 2.85122 R12 2.03560 -0.00006 -0.00035 0.00014 -0.00021 2.03539 R13 2.48764 -0.00056 -0.00010 -0.00037 -0.00047 2.48717 R14 2.03074 0.00002 -0.00009 0.00008 -0.00001 2.03073 R15 2.02876 -0.00015 -0.00018 -0.00016 -0.00034 2.02842 A1 2.03036 -0.00008 -0.00049 0.00034 -0.00015 2.03021 A2 2.12565 0.00009 0.00032 0.00002 0.00034 2.12599 A3 2.12718 -0.00001 0.00016 -0.00036 -0.00020 2.12698 A4 2.08857 0.00012 0.00043 0.00013 0.00056 2.08913 A5 2.17696 0.00014 0.00079 -0.00032 0.00047 2.17744 A6 2.01755 -0.00026 -0.00125 0.00018 -0.00107 2.01648 A7 1.91287 -0.00005 0.00065 -0.00028 0.00037 1.91324 A8 1.92599 -0.00005 0.00006 -0.00061 -0.00054 1.92545 A9 1.94395 -0.00003 -0.00062 0.00032 -0.00030 1.94365 A10 1.88033 -0.00006 -0.00011 -0.00050 -0.00061 1.87971 A11 1.89679 0.00017 0.00070 0.00082 0.00152 1.89831 A12 1.90257 0.00003 -0.00066 0.00024 -0.00042 1.90215 A13 1.89728 0.00022 0.00093 -0.00028 0.00064 1.89792 A14 1.90081 0.00023 0.00038 0.00120 0.00159 1.90240 A15 1.94592 -0.00038 -0.00238 0.00023 -0.00215 1.94377 A16 1.87968 -0.00009 0.00059 -0.00062 -0.00003 1.87965 A17 1.91378 -0.00006 0.00162 -0.00268 -0.00105 1.91273 A18 1.92494 0.00009 -0.00104 0.00209 0.00107 1.92601 A19 2.01519 0.00028 0.00062 0.00070 0.00134 2.01653 A20 2.17969 -0.00053 -0.00158 -0.00063 -0.00219 2.17749 A21 2.08810 0.00025 0.00093 -0.00002 0.00093 2.08903 A22 2.12655 -0.00004 0.00011 -0.00042 -0.00029 2.12625 A23 2.12824 -0.00024 -0.00046 -0.00079 -0.00124 2.12700 A24 2.02836 0.00028 0.00034 0.00121 0.00157 2.02993 D1 3.13696 0.00017 0.00477 -0.00109 0.00367 3.14063 D2 0.01111 0.00022 0.00563 0.00079 0.00642 0.01752 D3 -0.00581 0.00009 0.00316 -0.00040 0.00276 -0.00305 D4 -3.13166 0.00015 0.00403 0.00148 0.00551 -3.12616 D5 -2.16608 0.00007 -0.00592 0.00129 -0.00463 -2.17071 D6 -0.09811 -0.00007 -0.00561 0.00014 -0.00548 -0.10359 D7 2.01754 -0.00009 -0.00682 0.00024 -0.00658 2.01095 D8 0.99067 0.00012 -0.00510 0.00310 -0.00200 0.98867 D9 3.05865 -0.00002 -0.00480 0.00195 -0.00285 3.05579 D10 -1.10889 -0.00004 -0.00601 0.00205 -0.00395 -1.11285 D11 0.97678 0.00013 0.00030 0.00024 0.00055 0.97733 D12 -1.06665 -0.00001 -0.00113 0.00046 -0.00067 -1.06732 D13 3.08850 -0.00004 0.00144 -0.00313 -0.00169 3.08681 D14 -1.13223 0.00010 -0.00057 -0.00016 -0.00073 -1.13296 D15 3.10752 -0.00004 -0.00201 0.00007 -0.00194 3.10558 D16 0.97948 -0.00006 0.00057 -0.00353 -0.00296 0.97652 D17 3.10604 0.00006 -0.00046 -0.00015 -0.00061 3.10543 D18 1.06260 -0.00008 -0.00190 0.00007 -0.00182 1.06078 D19 -1.06543 -0.00010 0.00068 -0.00352 -0.00285 -1.06828 D20 -1.10428 -0.00003 -0.01181 0.00022 -0.01160 -1.11588 D21 2.01500 0.00008 -0.00988 0.00266 -0.00722 2.00777 D22 0.99776 -0.00003 -0.01111 -0.00176 -0.01287 0.98490 D23 -2.16614 0.00008 -0.00918 0.00068 -0.00849 -2.17464 D24 3.06487 -0.00013 -0.01001 -0.00289 -0.01290 3.05197 D25 -0.09904 -0.00002 -0.00808 -0.00045 -0.00852 -0.10756 D26 0.01534 0.00007 0.00216 0.00009 0.00225 0.01758 D27 -3.13701 0.00045 0.01084 -0.00047 0.01037 -3.12663 D28 3.13375 0.00019 0.00417 0.00263 0.00679 3.14054 D29 -0.01859 0.00057 0.01285 0.00207 0.01492 -0.00368 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.026901 0.001800 NO RMS Displacement 0.006398 0.001200 NO Predicted change in Energy=-1.536497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930296 -0.296758 0.085173 2 1 0 -2.427197 0.405456 0.724346 3 1 0 -3.992837 -0.177634 -0.009567 4 6 0 -2.278629 -1.248784 -0.548159 5 1 0 -2.817306 -1.934964 -1.179817 6 6 0 -0.792218 -1.487340 -0.447618 7 1 0 -0.351627 -1.468995 -1.440996 8 1 0 -0.323802 -0.702988 0.135055 9 6 0 -0.482784 -2.859069 0.210784 10 1 0 -0.984648 -3.639277 -0.355330 11 1 0 -0.889023 -2.867866 1.215398 12 6 0 1.000866 -3.131578 0.242305 13 1 0 1.475900 -3.227512 -0.719591 14 6 0 1.721781 -3.234612 1.338629 15 1 0 1.283596 -3.143651 2.315625 16 1 0 2.779176 -3.416440 1.306575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.073386 1.824788 0.000000 4 C 1.316105 2.092332 2.091878 0.000000 5 H 2.072845 3.042300 2.416520 1.077037 0.000000 6 C 2.504542 2.762125 3.485854 1.508787 2.199424 7 H 3.217587 3.536985 4.120074 2.135179 2.522879 8 H 2.638432 2.449527 3.709276 2.141501 3.076397 9 C 3.545636 3.834268 4.422569 2.528650 2.870145 10 H 3.892560 4.427924 4.599101 2.725074 2.634976 11 H 3.472002 3.649896 4.286204 2.768134 3.213353 12 C 4.849219 4.949200 5.807434 3.863267 4.246499 13 H 5.352712 5.524271 6.301823 4.247498 4.507117 14 C 5.643046 5.553508 6.619638 4.848378 5.351166 15 H 5.553072 5.375715 6.484174 4.947851 5.522358 16 H 6.619842 6.484766 7.621171 5.806907 6.300598 6 7 8 9 10 6 C 0.000000 7 H 1.086857 0.000000 8 H 1.083572 1.752564 0.000000 9 C 1.552702 2.162842 2.163261 0.000000 10 H 2.162494 2.507890 3.049424 1.086774 0.000000 11 H 2.163527 3.049929 2.484615 1.083678 1.752543 12 C 2.528767 2.725238 2.768446 1.508798 2.134758 13 H 2.871676 2.636790 3.215986 2.199498 2.521216 14 C 3.544549 3.891368 3.470176 2.504631 3.218387 15 H 3.832477 4.426130 3.646292 2.762506 3.539008 16 H 4.421931 4.598219 4.285295 3.485944 4.120431 11 12 13 14 15 11 H 0.000000 12 C 2.141993 0.000000 13 H 3.076750 1.077082 0.000000 14 C 2.639316 1.316154 2.072868 0.000000 15 H 2.450884 2.092543 3.042458 1.074617 0.000000 16 H 3.710112 2.091938 2.416521 1.073393 1.824652 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 -2.821827 -0.616818 -0.002981 2 1 0 -2.631244 -1.518229 0.550095 3 1 0 -3.780442 -0.545108 -0.480550 4 6 0 -1.929447 0.346818 -0.087819 5 1 0 -2.156030 1.235734 -0.652174 6 6 0 -0.558047 0.306896 0.539958 7 1 0 -0.425442 1.173377 1.182518 8 1 0 -0.451418 -0.578778 1.155051 9 6 0 0.558312 0.309814 -0.539218 10 1 0 0.425646 1.180048 -1.176531 11 1 0 0.451531 -0.572223 -1.159674 12 6 0 1.929790 0.346861 0.088593 13 1 0 2.157342 1.234223 0.655087 14 6 0 2.821217 -0.617530 0.001587 15 1 0 2.629975 -1.517601 -0.553479 16 1 0 3.780089 -0.547696 0.478934 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4177564 1.4218991 1.3774238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2920686258 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001048 -0.000108 0.000170 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602136 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0018 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 -0.000025309 -0.000023335 0.000074581 2 1 0.000010395 0.000003830 -0.000018963 3 1 0.000004649 0.000008194 -0.000032449 4 6 -0.000012975 0.000028886 -0.000018975 5 1 0.000000603 0.000000973 0.000000216 6 6 0.000022353 -0.000126636 0.000084617 7 1 0.000014677 0.000007848 -0.000004591 8 1 0.000012378 0.000041069 -0.000014039 9 6 -0.000027458 0.000111292 -0.000110055 10 1 -0.000070281 -0.000069921 0.000005310 11 1 0.000067123 -0.000002976 -0.000036408 12 6 0.000062279 0.000010859 0.000102976 13 1 -0.000029857 0.000002868 0.000030130 14 6 0.000013521 0.000022052 0.000007215 15 1 -0.000040589 -0.000015572 -0.000037479 16 1 -0.000001508 0.000000570 -0.000032086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126636 RMS 0.000045224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087466 RMS 0.000026391 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -1.54D-05 DEPred=-1.54D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 3.0000D-01 1.0913D-01 Trust test= 1.00D+00 RLast= 3.64D-02 DXMaxT set to 1.78D-01 ITU= 1 1 0 1 -1 1 -1 1 0 -1 0 -1 0 -1 -1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00186 0.00206 0.00243 0.02109 0.02239 Eigenvalues --- 0.03144 0.03522 0.04151 0.04379 0.04812 Eigenvalues --- 0.04987 0.05330 0.05385 0.08987 0.09038 Eigenvalues --- 0.12478 0.12754 0.15193 0.15675 0.15940 Eigenvalues --- 0.15996 0.16061 0.16794 0.21056 0.21820 Eigenvalues --- 0.21977 0.22294 0.27586 0.28351 0.29084 Eigenvalues --- 0.36541 0.36983 0.37126 0.37201 0.37215 Eigenvalues --- 0.37226 0.37231 0.37237 0.37333 0.37539 Eigenvalues --- 0.68167 0.72261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.23535512D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89409 0.05515 0.02725 0.02351 Iteration 1 RMS(Cart)= 0.00124663 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00003 -0.00003 0.00000 2.03069 R2 2.02841 0.00000 -0.00002 0.00001 0.00000 2.02840 R3 2.48708 0.00001 0.00006 -0.00002 0.00004 2.48712 R4 2.03530 0.00000 0.00002 -0.00002 0.00000 2.03530 R5 2.85119 0.00002 -0.00003 0.00010 0.00007 2.85126 R6 2.05386 0.00001 -0.00005 0.00008 0.00003 2.05389 R7 2.04765 0.00003 0.00000 0.00006 0.00007 2.04772 R8 2.93418 -0.00009 0.00023 -0.00050 -0.00027 2.93391 R9 2.05370 0.00008 -0.00003 0.00023 0.00020 2.05390 R10 2.04785 -0.00006 -0.00006 -0.00008 -0.00015 2.04770 R11 2.85122 0.00000 0.00005 -0.00007 -0.00002 2.85120 R12 2.03539 -0.00004 -0.00003 -0.00007 -0.00009 2.03530 R13 2.48717 -0.00007 0.00003 -0.00009 -0.00006 2.48711 R14 2.03073 -0.00002 -0.00001 -0.00004 -0.00004 2.03069 R15 2.02842 0.00000 0.00001 -0.00002 0.00000 2.02842 A1 2.03021 0.00002 -0.00005 0.00011 0.00006 2.03027 A2 2.12599 -0.00001 0.00000 -0.00004 -0.00004 2.12595 A3 2.12698 -0.00001 0.00005 -0.00007 -0.00002 2.12696 A4 2.08913 0.00000 -0.00001 -0.00002 -0.00002 2.08911 A5 2.17744 0.00001 0.00005 0.00001 0.00006 2.17750 A6 2.01648 0.00000 -0.00005 0.00000 -0.00005 2.01644 A7 1.91324 0.00000 0.00006 -0.00005 0.00001 1.91325 A8 1.92545 -0.00002 0.00008 -0.00015 -0.00007 1.92538 A9 1.94365 0.00001 -0.00006 0.00015 0.00009 1.94373 A10 1.87971 -0.00001 0.00005 -0.00026 -0.00021 1.87951 A11 1.89831 -0.00001 -0.00006 0.00006 -0.00001 1.89830 A12 1.90215 0.00002 -0.00006 0.00024 0.00018 1.90233 A13 1.89792 0.00002 0.00005 0.00044 0.00049 1.89841 A14 1.90240 0.00002 -0.00012 -0.00003 -0.00015 1.90225 A15 1.94377 -0.00001 -0.00012 0.00005 -0.00007 1.94369 A16 1.87965 -0.00001 0.00009 -0.00021 -0.00012 1.87953 A17 1.91273 0.00003 0.00033 0.00024 0.00057 1.91330 A18 1.92601 -0.00005 -0.00022 -0.00048 -0.00070 1.92531 A19 2.01653 -0.00001 -0.00003 -0.00008 -0.00010 2.01642 A20 2.17749 0.00000 -0.00001 0.00002 0.00001 2.17750 A21 2.08903 0.00001 0.00003 0.00006 0.00009 2.08912 A22 2.12625 -0.00005 0.00004 -0.00029 -0.00025 2.12601 A23 2.12700 -0.00001 0.00007 -0.00013 -0.00005 2.12695 A24 2.02993 0.00006 -0.00012 0.00041 0.00030 2.03023 D1 3.14063 0.00002 0.00025 0.00001 0.00026 3.14089 D2 0.01752 0.00002 0.00016 0.00030 0.00046 0.01798 D3 -0.00305 -0.00003 0.00009 -0.00065 -0.00056 -0.00361 D4 -3.12616 -0.00003 0.00001 -0.00036 -0.00036 -3.12652 D5 -2.17071 0.00000 -0.00060 -0.00119 -0.00179 -2.17250 D6 -0.10359 -0.00002 -0.00045 -0.00163 -0.00208 -0.10567 D7 2.01095 0.00000 -0.00051 -0.00133 -0.00184 2.00911 D8 0.98867 0.00000 -0.00068 -0.00092 -0.00160 0.98707 D9 3.05579 -0.00002 -0.00054 -0.00135 -0.00189 3.05390 D10 -1.11285 0.00000 -0.00060 -0.00105 -0.00165 -1.11450 D11 0.97733 -0.00001 -0.00005 0.00017 0.00011 0.97745 D12 -1.06732 -0.00002 -0.00012 0.00019 0.00007 -1.06725 D13 3.08681 0.00004 0.00032 0.00078 0.00110 3.08790 D14 -1.13296 -0.00002 -0.00004 0.00010 0.00006 -1.13290 D15 3.10558 -0.00002 -0.00010 0.00012 0.00001 3.10559 D16 0.97652 0.00003 0.00033 0.00071 0.00104 0.97756 D17 3.10543 -0.00001 -0.00003 0.00024 0.00021 3.10564 D18 1.06078 -0.00002 -0.00010 0.00026 0.00016 1.06094 D19 -1.06828 0.00004 0.00034 0.00085 0.00119 -1.06709 D20 -1.11588 -0.00001 0.00007 0.00151 0.00158 -1.11430 D21 2.00777 -0.00001 -0.00030 0.00193 0.00163 2.00940 D22 0.98490 0.00003 0.00027 0.00225 0.00252 0.98741 D23 -2.17464 0.00003 -0.00010 0.00267 0.00257 -2.17207 D24 3.05197 0.00000 0.00045 0.00184 0.00229 3.05427 D25 -0.10756 0.00000 0.00008 0.00227 0.00234 -0.10522 D26 0.01758 0.00002 0.00002 0.00032 0.00034 0.01792 D27 -3.12663 0.00000 0.00031 -0.00024 0.00006 -3.12657 D28 3.14054 0.00002 -0.00037 0.00076 0.00039 3.14093 D29 -0.00368 0.00000 -0.00008 0.00019 0.00011 -0.00357 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004170 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-2.541523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930031 -0.297247 0.086039 2 1 0 -2.426536 0.404494 0.725417 3 1 0 -3.992541 -0.177705 -0.008502 4 6 0 -2.278685 -1.248737 -0.548472 5 1 0 -2.817703 -1.934315 -1.180493 6 6 0 -0.792246 -1.487668 -0.448713 7 1 0 -0.352284 -1.470203 -1.442401 8 1 0 -0.323225 -0.702806 0.132848 9 6 0 -0.482693 -2.858814 0.210513 10 1 0 -0.984885 -3.639814 -0.354419 11 1 0 -0.888324 -2.866588 1.215296 12 6 0 1.001023 -3.130847 0.242550 13 1 0 1.476477 -3.225660 -0.719195 14 6 0 1.721378 -3.234755 1.339119 15 1 0 1.282368 -3.145214 2.315850 16 1 0 2.778858 -3.416135 1.307375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073385 1.824819 0.000000 4 C 1.316127 2.092325 2.091884 0.000000 5 H 2.072852 3.042291 2.416502 1.077037 0.000000 6 C 2.504634 2.762203 3.485925 1.508821 2.199425 7 H 3.218189 3.537859 4.120448 2.135223 2.522358 8 H 2.638581 2.449728 3.709392 2.141509 3.076346 9 C 3.544938 3.833123 4.422142 2.528635 2.870865 10 H 3.892345 4.427282 4.599114 2.725587 2.636351 11 H 3.470634 3.647746 4.285316 2.767928 3.214256 12 C 4.848399 4.947722 5.806871 3.863229 4.247282 13 H 5.351759 5.522539 6.301212 4.247189 4.507810 14 C 5.642232 5.552113 6.618951 4.848482 5.351901 15 H 5.552233 5.374559 6.483316 4.947936 5.522796 16 H 6.618954 6.483210 7.620420 5.806938 6.301331 6 7 8 9 10 6 C 0.000000 7 H 1.086870 0.000000 8 H 1.083607 1.752471 0.000000 9 C 1.552560 2.162723 2.163292 0.000000 10 H 2.162807 2.508207 3.049794 1.086879 0.000000 11 H 2.163233 3.049686 2.484549 1.083599 1.752486 12 C 2.528575 2.725479 2.767860 1.508788 2.135240 13 H 2.870694 2.636100 3.213985 2.199382 2.522477 14 C 3.544992 3.892373 3.470772 2.504599 3.218075 15 H 3.833314 4.427437 3.648121 2.762229 3.537712 16 H 4.422173 4.599127 4.285393 3.485890 4.120359 11 12 13 14 15 11 H 0.000000 12 C 2.141424 0.000000 13 H 3.076276 1.077033 0.000000 14 C 2.638452 1.316120 2.072852 0.000000 15 H 2.449644 2.092351 3.042309 1.074593 0.000000 16 H 3.709273 2.091875 2.416498 1.073392 1.824801 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 -2.821097 -0.617677 -0.002163 2 1 0 -2.629793 -1.517899 0.552593 3 1 0 -3.779880 -0.547423 -0.479608 4 6 0 -1.929620 0.346701 -0.088382 5 1 0 -2.156980 1.234485 -0.654204 6 6 0 -0.558155 0.309095 0.539480 7 1 0 -0.425747 1.177618 1.179341 8 1 0 -0.451437 -0.574529 1.157561 9 6 0 0.558152 0.308864 -0.539548 10 1 0 0.425788 1.177048 -1.179894 11 1 0 0.451448 -0.575103 -1.157127 12 6 0 1.929565 0.346685 0.088335 13 1 0 2.156840 1.234609 0.653964 14 6 0 2.821133 -0.617613 0.002274 15 1 0 2.629967 -1.517972 -0.552307 16 1 0 3.779917 -0.547165 0.479706 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4105799 1.4221703 1.3776015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966193322 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000999 -0.000002 -0.000037 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602357 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0018 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 0.000016915 -0.000003452 0.000002271 2 1 0.000004003 -0.000002674 -0.000002380 3 1 0.000001248 -0.000007471 -0.000006885 4 6 -0.000024507 0.000009036 -0.000005150 5 1 -0.000002173 0.000001492 0.000001632 6 6 0.000002545 -0.000051195 0.000020271 7 1 -0.000001268 0.000008972 -0.000005739 8 1 0.000002646 0.000004348 0.000003070 9 6 -0.000017132 0.000067285 -0.000003287 10 1 0.000004405 0.000002163 0.000001275 11 1 -0.000011538 -0.000009305 0.000010527 12 6 0.000029262 -0.000025515 -0.000004355 13 1 0.000008225 0.000000983 0.000000555 14 6 0.000002943 0.000003992 0.000005426 15 1 -0.000009831 0.000000993 -0.000006319 16 1 -0.000005743 0.000000348 -0.000010914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067285 RMS 0.000015459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039050 RMS 0.000009064 Search for a local minimum. Step number 22 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 17 18 19 20 21 22 DE= -2.21D-07 DEPred=-2.54D-07 R= 8.70D-01 Trust test= 8.70D-01 RLast= 7.41D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 0 1 -1 1 -1 1 0 -1 0 -1 0 -1 -1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00186 0.00220 0.00242 0.02108 0.02231 Eigenvalues --- 0.03150 0.03580 0.04166 0.04760 0.04880 Eigenvalues --- 0.05026 0.05232 0.05386 0.08707 0.09047 Eigenvalues --- 0.12441 0.12905 0.15042 0.15476 0.15935 Eigenvalues --- 0.15988 0.16082 0.16706 0.21106 0.21808 Eigenvalues --- 0.22134 0.22390 0.26426 0.28480 0.29257 Eigenvalues --- 0.36541 0.36911 0.37120 0.37206 0.37213 Eigenvalues --- 0.37226 0.37233 0.37295 0.37338 0.38238 Eigenvalues --- 0.68476 0.71848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.16440176D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01164 0.03324 -0.02286 -0.01354 -0.00848 Iteration 1 RMS(Cart)= 0.00023740 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 -0.00001 0.00001 0.00000 2.03068 R2 2.02840 0.00000 0.00001 -0.00001 0.00000 2.02840 R3 2.48712 -0.00002 -0.00004 0.00001 -0.00002 2.48709 R4 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R5 2.85126 0.00000 0.00001 0.00002 0.00003 2.85129 R6 2.05389 0.00000 0.00002 0.00000 0.00002 2.05390 R7 2.04772 0.00001 0.00000 0.00002 0.00002 2.04774 R8 2.93391 -0.00004 -0.00010 -0.00009 -0.00018 2.93373 R9 2.05390 0.00000 0.00001 -0.00001 0.00001 2.05391 R10 2.04770 0.00001 0.00002 0.00001 0.00003 2.04774 R11 2.85120 0.00003 -0.00002 0.00012 0.00010 2.85130 R12 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R13 2.48711 -0.00002 -0.00002 -0.00001 -0.00003 2.48708 R14 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R15 2.02842 -0.00001 -0.00001 -0.00001 -0.00002 2.02840 A1 2.03027 0.00001 0.00002 0.00004 0.00007 2.03034 A2 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A3 2.12696 -0.00001 -0.00002 -0.00005 -0.00007 2.12690 A4 2.08911 0.00000 0.00000 0.00002 0.00002 2.08913 A5 2.17750 -0.00001 -0.00002 -0.00005 -0.00007 2.17743 A6 2.01644 0.00001 0.00002 0.00003 0.00005 2.01649 A7 1.91325 -0.00001 -0.00002 -0.00005 -0.00007 1.91318 A8 1.92538 0.00000 -0.00003 -0.00001 -0.00003 1.92534 A9 1.94373 0.00001 0.00002 0.00004 0.00006 1.94379 A10 1.87951 0.00000 -0.00002 -0.00003 -0.00005 1.87945 A11 1.89830 0.00001 0.00003 0.00005 0.00008 1.89838 A12 1.90233 0.00000 0.00002 0.00000 0.00002 1.90234 A13 1.89841 -0.00001 -0.00002 -0.00003 -0.00004 1.89837 A14 1.90225 0.00000 0.00005 0.00004 0.00009 1.90234 A15 1.94369 0.00001 0.00003 0.00007 0.00010 1.94380 A16 1.87953 0.00000 -0.00003 -0.00005 -0.00009 1.87944 A17 1.91330 -0.00001 -0.00013 0.00003 -0.00010 1.91320 A18 1.92531 0.00000 0.00010 -0.00007 0.00003 1.92534 A19 2.01642 0.00001 0.00003 0.00003 0.00005 2.01648 A20 2.17750 -0.00001 -0.00001 -0.00003 -0.00004 2.17746 A21 2.08912 0.00000 -0.00001 0.00000 -0.00001 2.08911 A22 2.12601 -0.00001 -0.00002 -0.00004 -0.00007 2.12594 A23 2.12695 -0.00001 -0.00003 -0.00002 -0.00006 2.12689 A24 2.03023 0.00002 0.00006 0.00007 0.00012 2.03035 D1 3.14089 0.00000 -0.00009 0.00012 0.00003 3.14092 D2 0.01798 0.00000 -0.00001 0.00002 0.00001 0.01800 D3 -0.00361 0.00000 -0.00005 0.00004 -0.00001 -0.00362 D4 -3.12652 0.00000 0.00003 -0.00006 -0.00003 -3.12655 D5 -2.17250 0.00001 0.00009 0.00026 0.00035 -2.17216 D6 -0.10567 0.00000 0.00003 0.00019 0.00022 -0.10545 D7 2.00911 0.00000 0.00005 0.00021 0.00026 2.00937 D8 0.98707 0.00000 0.00017 0.00017 0.00033 0.98740 D9 3.05390 0.00000 0.00011 0.00010 0.00020 3.05411 D10 -1.11450 0.00000 0.00013 0.00012 0.00024 -1.11426 D11 0.97745 0.00000 0.00001 -0.00027 -0.00026 0.97719 D12 -1.06725 0.00000 0.00003 -0.00021 -0.00018 -1.06743 D13 3.08790 -0.00001 -0.00014 -0.00020 -0.00035 3.08756 D14 -1.13290 0.00000 0.00000 -0.00026 -0.00026 -1.13316 D15 3.10559 0.00000 0.00002 -0.00021 -0.00018 3.10540 D16 0.97756 -0.00001 -0.00015 -0.00020 -0.00035 0.97721 D17 3.10564 0.00000 0.00000 -0.00025 -0.00025 3.10539 D18 1.06094 0.00000 0.00002 -0.00020 -0.00018 1.06077 D19 -1.06709 -0.00001 -0.00015 -0.00019 -0.00034 -1.06743 D20 -1.11430 0.00001 0.00014 -0.00006 0.00008 -1.11422 D21 2.00940 0.00000 0.00023 -0.00025 -0.00002 2.00938 D22 0.98741 0.00000 0.00006 -0.00003 0.00003 0.98744 D23 -2.17207 0.00000 0.00015 -0.00022 -0.00007 -2.17214 D24 3.05427 0.00000 -0.00001 -0.00012 -0.00012 3.05414 D25 -0.10522 -0.00001 0.00008 -0.00031 -0.00022 -0.10544 D26 0.01792 0.00000 -0.00001 0.00008 0.00007 0.01799 D27 -3.12657 0.00000 -0.00012 0.00016 0.00004 -3.12653 D28 3.14093 0.00000 0.00008 -0.00012 -0.00003 3.14090 D29 -0.00357 0.00000 -0.00003 -0.00004 -0.00006 -0.00363 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.509506D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5526 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3259 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.808 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8659 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.697 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7616 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5335 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6212 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3161 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3676 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6877 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7648 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9953 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7708 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9911 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3655 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6891 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6243 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3121 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5326 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7617 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.698 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8112 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8651 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3236 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9599 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0303 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2066 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1363 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -124.4754 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.0546 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1135 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.5551 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.9758 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8561 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.0035 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1489 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.9239 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.9105 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.9372 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.01 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.9399 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 60.7875 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1397 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8447 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1302 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.5747 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -124.4505 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.9966 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.0285 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0269 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1394 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.962 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930031 -0.297247 0.086039 2 1 0 -2.426536 0.404494 0.725417 3 1 0 -3.992541 -0.177705 -0.008502 4 6 0 -2.278685 -1.248737 -0.548472 5 1 0 -2.817703 -1.934315 -1.180493 6 6 0 -0.792246 -1.487668 -0.448713 7 1 0 -0.352284 -1.470203 -1.442401 8 1 0 -0.323225 -0.702806 0.132848 9 6 0 -0.482693 -2.858814 0.210513 10 1 0 -0.984885 -3.639814 -0.354419 11 1 0 -0.888324 -2.866588 1.215296 12 6 0 1.001023 -3.130847 0.242550 13 1 0 1.476477 -3.225660 -0.719195 14 6 0 1.721378 -3.234755 1.339119 15 1 0 1.282368 -3.145214 2.315850 16 1 0 2.778858 -3.416135 1.307375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073385 1.824819 0.000000 4 C 1.316127 2.092325 2.091884 0.000000 5 H 2.072852 3.042291 2.416502 1.077037 0.000000 6 C 2.504634 2.762203 3.485925 1.508821 2.199425 7 H 3.218189 3.537859 4.120448 2.135223 2.522358 8 H 2.638581 2.449728 3.709392 2.141509 3.076346 9 C 3.544938 3.833123 4.422142 2.528635 2.870865 10 H 3.892345 4.427282 4.599114 2.725587 2.636351 11 H 3.470634 3.647746 4.285316 2.767928 3.214256 12 C 4.848399 4.947722 5.806871 3.863229 4.247282 13 H 5.351759 5.522539 6.301212 4.247189 4.507810 14 C 5.642232 5.552113 6.618951 4.848482 5.351901 15 H 5.552233 5.374559 6.483316 4.947936 5.522796 16 H 6.618954 6.483210 7.620420 5.806938 6.301331 6 7 8 9 10 6 C 0.000000 7 H 1.086870 0.000000 8 H 1.083607 1.752471 0.000000 9 C 1.552560 2.162723 2.163292 0.000000 10 H 2.162807 2.508207 3.049794 1.086879 0.000000 11 H 2.163233 3.049686 2.484549 1.083599 1.752486 12 C 2.528575 2.725479 2.767860 1.508788 2.135240 13 H 2.870694 2.636100 3.213985 2.199382 2.522477 14 C 3.544992 3.892373 3.470772 2.504599 3.218075 15 H 3.833314 4.427437 3.648121 2.762229 3.537712 16 H 4.422173 4.599127 4.285393 3.485890 4.120359 11 12 13 14 15 11 H 0.000000 12 C 2.141424 0.000000 13 H 3.076276 1.077033 0.000000 14 C 2.638452 1.316120 2.072852 0.000000 15 H 2.449644 2.092351 3.042309 1.074593 0.000000 16 H 3.709273 2.091875 2.416498 1.073392 1.824801 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 -2.821097 -0.617677 -0.002163 2 1 0 -2.629793 -1.517899 0.552593 3 1 0 -3.779880 -0.547423 -0.479608 4 6 0 -1.929620 0.346701 -0.088382 5 1 0 -2.156980 1.234485 -0.654204 6 6 0 -0.558155 0.309095 0.539480 7 1 0 -0.425747 1.177618 1.179341 8 1 0 -0.451437 -0.574529 1.157561 9 6 0 0.558152 0.308864 -0.539548 10 1 0 0.425788 1.177048 -1.179894 11 1 0 0.451448 -0.575103 -1.157127 12 6 0 1.929565 0.346685 0.088335 13 1 0 2.156840 1.234609 0.653964 14 6 0 2.821133 -0.617613 0.002274 15 1 0 2.629967 -1.517972 -0.552307 16 1 0 3.779917 -0.547165 0.479706 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4105799 1.4221703 1.3776015 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16819 -11.16798 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60302 Alpha occ. eigenvalues -- -0.59554 -0.54876 -0.51606 -0.50737 -0.48285 Alpha occ. eigenvalues -- -0.46334 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18366 0.19670 0.27885 0.29811 0.30483 Alpha virt. eigenvalues -- 0.30704 0.33670 0.35885 0.36286 0.36850 Alpha virt. eigenvalues -- 0.38329 0.39352 0.43969 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60498 0.60505 0.86229 0.89317 0.93987 Alpha virt. eigenvalues -- 0.94995 0.97510 0.99923 1.01453 1.01998 Alpha virt. eigenvalues -- 1.08623 1.10567 1.12083 1.12152 1.12705 Alpha virt. eigenvalues -- 1.16561 1.19382 1.28794 1.31661 1.34269 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41123 1.41351 Alpha virt. eigenvalues -- 1.45483 1.47145 1.62023 1.64188 1.73407 Alpha virt. eigenvalues -- 1.73431 1.79839 1.99832 2.14841 2.23393 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194349 0.399765 0.396079 0.545301 -0.040751 -0.079755 2 H 0.399765 0.468216 -0.021618 -0.054732 0.002314 -0.001868 3 H 0.396079 -0.021618 0.466458 -0.051317 -0.002133 0.002630 4 C 0.545301 -0.054732 -0.051317 5.269462 0.397884 0.272567 5 H -0.040751 0.002314 -0.002133 0.397884 0.460085 -0.040301 6 C -0.079755 -0.001868 0.002630 0.272567 -0.040301 5.464840 7 H 0.000967 0.000057 -0.000062 -0.048098 -0.000489 0.385491 8 H 0.001735 0.002199 0.000057 -0.047372 0.002134 0.389213 9 C 0.000816 0.000055 -0.000068 -0.081854 -0.000069 0.233731 10 H 0.000192 0.000004 0.000000 0.000342 0.001575 -0.050074 11 H 0.000844 0.000055 -0.000009 0.000414 0.000191 -0.042669 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081865 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000071 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000818 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000967 0.001735 0.000816 0.000192 0.000844 -0.000035 2 H 0.000057 0.002199 0.000055 0.000004 0.000055 -0.000002 3 H -0.000062 0.000057 -0.000068 0.000000 -0.000009 0.000001 4 C -0.048098 -0.047372 -0.081854 0.000342 0.000414 0.004570 5 H -0.000489 0.002134 -0.000069 0.001575 0.000191 -0.000063 6 C 0.385491 0.389213 0.233731 -0.050074 -0.042669 -0.081865 7 H 0.512167 -0.022511 -0.050088 -0.000965 0.003074 0.000341 8 H -0.022511 0.488015 -0.042659 0.003073 -0.001118 0.000415 9 C -0.050088 -0.042659 5.464859 0.385499 0.389210 0.272543 10 H -0.000965 0.003073 0.385499 0.512136 -0.022508 -0.048095 11 H 0.003074 -0.001118 0.389210 -0.022508 0.488035 -0.047387 12 C 0.000341 0.000415 0.272543 -0.048095 -0.047387 5.269488 13 H 0.001577 0.000191 -0.040307 -0.000488 0.002135 0.397883 14 C 0.000192 0.000843 -0.079755 0.000965 0.001736 0.545318 15 H 0.000004 0.000055 -0.001868 0.000057 0.002199 -0.054726 16 H 0.000000 -0.000009 0.002630 -0.000062 0.000057 -0.051319 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000071 0.000818 0.000055 -0.000068 7 H 0.001577 0.000192 0.000004 0.000000 8 H 0.000191 0.000843 0.000055 -0.000009 9 C -0.040307 -0.079755 -0.001868 0.002630 10 H -0.000488 0.000965 0.000057 -0.000062 11 H 0.002135 0.001736 0.002199 0.000057 12 C 0.397883 0.545318 -0.054726 -0.051319 13 H 0.460084 -0.040747 0.002314 -0.002133 14 C -0.040747 5.194331 0.399763 0.396079 15 H 0.002314 0.399763 0.468212 -0.021621 16 H -0.002133 0.396079 -0.021621 0.466468 Mulliken charges: 1 1 C -0.419507 2 H 0.205558 3 H 0.209982 4 C -0.207068 5 H 0.219620 6 C -0.452672 7 H 0.218343 8 H 0.225741 9 C -0.452674 10 H 0.218348 11 H 0.225741 12 C -0.207065 13 H 0.219623 14 C -0.419506 15 H 0.205559 16 H 0.209977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003967 4 C 0.012552 6 C -0.008588 9 C -0.008584 12 C 0.012558 14 C -0.003970 Electronic spatial extent (au): = 894.9054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1944 YY= -37.1297 ZZ= -40.7051 XY= 0.0001 XZ= 1.8707 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1846 YY= 1.8800 ZZ= -1.6954 XY= 0.0001 XZ= 1.8707 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0820 ZZZ= -0.0003 XYY= 0.0010 XXY= -4.8099 XXZ= -0.0008 XZZ= -0.0009 YZZ= 0.7237 YYZ= -0.0002 XYZ= 5.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2227 YYYY= -120.6771 ZZZZ= -94.9227 XXXY= 0.0034 XXXZ= 41.5881 YYYX= -0.0012 YYYZ= 0.0004 ZZZX= 1.2364 ZZZY= -0.0031 XXYY= -185.2302 XXZZ= -198.6909 YYZZ= -33.6533 XXYZ= -0.0006 YYXZ= -1.9389 ZZXY= 0.0008 N-N= 2.132966193322D+02 E-N=-9.647737649352D+02 KE= 2.312827588678D+02 1\1\GINC-CX1-15-35-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\1,5-hexadiene optimisation anti\\0,1\ C,-2.930031321,-0.2972466399,0.0860392596\H,-2.4265361851,0.4044941523 ,0.7254170857\H,-3.992540782,-0.1777048994,-0.0085024973\C,-2.27868495 51,-1.2487366261,-0.5484719066\H,-2.8177031664,-1.9343149438,-1.180492 7157\C,-0.7922458945,-1.4876679028,-0.4487132906\H,-0.3522835063,-1.47 02026814,-1.4424007879\H,-0.3232249435,-0.702805645,0.1328484785\C,-0. 4826932138,-2.8588138734,0.2105129176\H,-0.984885494,-3.6398137585,-0. 3544191121\H,-0.888324045,-2.8665875737,1.2152960981\C,1.001022624,-3. 1308468232,0.2425500682\H,1.4764769367,-3.2256603799,-0.7191945851\C,1 .7213784577,-3.2347551754,1.3391187918\H,1.2823683011,-3.1452143798,2. 3158498441\H,2.7788581372,-3.41613501,1.3073754517\\Version=ES64L-G09R evD.01\State=1-A\HF=-231.6926024\RMSD=5.249e-09\RMSF=1.546e-05\Dipole= -0.0028426,-0.0349812,-0.0713678\Quadrupole=0.8016058,-1.50243,0.70082 42,-0.0121418,0.0298009,1.4206915\PG=C01 [X(C6H10)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 2 minutes 50.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 22:33:40 2013.