Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81839/Gau-31554.inp" -scrdir="/home/scan-user-1/run/81839/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31555. 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 30-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5519389.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.68222 0.88669 -0.52489 C 1.65841 0.19146 0.39231 C 2.24341 -0.95995 0.13694 C -2.46494 -0.75921 -0.33888 C -1.3668 -0.36843 0.27353 C -0.73314 0.99031 0.10734 H 1.04146 1.89084 -0.73333 H 1.86221 0.69957 1.32009 H -0.84742 -1.04633 0.92705 H -1.35997 1.61347 -0.5209 H -0.64887 1.47863 1.07478 H 0.61043 0.35603 -1.4669 H 2.92758 -1.41365 0.82862 H 2.0633 -1.49546 -0.77702 H -3.00709 -0.11162 -1.00451 H -2.86975 -1.74368 -0.19968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 estimate D2E/DX2 ! ! R2 R(1,6) 1.5536 estimate D2E/DX2 ! ! R3 R(1,7) 1.0866 estimate D2E/DX2 ! ! R4 R(1,12) 1.0836 estimate D2E/DX2 ! ! R5 R(2,3) 1.3165 estimate D2E/DX2 ! ! R6 R(2,8) 1.0773 estimate D2E/DX2 ! ! R7 R(3,13) 1.0735 estimate D2E/DX2 ! ! R8 R(3,14) 1.0745 estimate D2E/DX2 ! ! R9 R(4,5) 1.3167 estimate D2E/DX2 ! ! R10 R(4,15) 1.0753 estimate D2E/DX2 ! ! R11 R(4,16) 1.0735 estimate D2E/DX2 ! ! R12 R(5,6) 1.5084 estimate D2E/DX2 ! ! R13 R(5,9) 1.0754 estimate D2E/DX2 ! ! R14 R(6,10) 1.0844 estimate D2E/DX2 ! ! R15 R(6,11) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8812 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.1733 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.2185 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.5184 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.0313 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.9207 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9206 estimate D2E/DX2 ! ! A8 A(1,2,8) 115.3731 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.7042 estimate D2E/DX2 ! ! A10 A(2,3,13) 121.8609 estimate D2E/DX2 ! ! A11 A(2,3,14) 121.7625 estimate D2E/DX2 ! ! A12 A(13,3,14) 116.3765 estimate D2E/DX2 ! ! A13 A(5,4,15) 121.9823 estimate D2E/DX2 ! ! A14 A(5,4,16) 121.7596 estimate D2E/DX2 ! ! A15 A(15,4,16) 116.2581 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.5031 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.8931 estimate D2E/DX2 ! ! A18 A(6,5,9) 115.5887 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.559 estimate D2E/DX2 ! ! A20 A(1,6,10) 109.2187 estimate D2E/DX2 ! ! A21 A(1,6,11) 108.7558 estimate D2E/DX2 ! ! A22 A(5,6,10) 109.7943 estimate D2E/DX2 ! ! A23 A(5,6,11) 109.8265 estimate D2E/DX2 ! ! A24 A(10,6,11) 107.5944 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 115.5987 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -63.8683 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -124.2679 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 56.2651 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -5.894 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 174.6391 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -66.2821 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 172.1613 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 55.0033 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 173.2024 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 51.6457 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -65.5122 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 55.8925 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -65.6642 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 177.1779 estimate D2E/DX2 ! ! D16 D(1,2,3,13) -179.6656 estimate D2E/DX2 ! ! D17 D(1,2,3,14) 0.4828 estimate D2E/DX2 ! ! D18 D(8,2,3,13) -0.2201 estimate D2E/DX2 ! ! D19 D(8,2,3,14) 179.9283 estimate D2E/DX2 ! ! D20 D(15,4,5,6) -1.0539 estimate D2E/DX2 ! ! D21 D(15,4,5,9) -179.575 estimate D2E/DX2 ! ! D22 D(16,4,5,6) 179.0284 estimate D2E/DX2 ! ! D23 D(16,4,5,9) 0.5072 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -116.5505 estimate D2E/DX2 ! ! D25 D(4,5,6,10) 4.672 estimate D2E/DX2 ! ! D26 D(4,5,6,11) 122.7884 estimate D2E/DX2 ! ! D27 D(9,5,6,1) 62.028 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -176.7495 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -58.6331 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682217 0.886693 -0.524893 2 6 0 1.658407 0.191459 0.392314 3 6 0 2.243407 -0.959952 0.136936 4 6 0 -2.464939 -0.759208 -0.338878 5 6 0 -1.366797 -0.368433 0.273526 6 6 0 -0.733137 0.990310 0.107336 7 1 0 1.041464 1.890835 -0.733325 8 1 0 1.862209 0.699573 1.320087 9 1 0 -0.847423 -1.046331 0.927054 10 1 0 -1.359965 1.613474 -0.520895 11 1 0 -0.648874 1.478626 1.074783 12 1 0 0.610430 0.356029 -1.466902 13 1 0 2.927576 -1.413652 0.828620 14 1 0 2.063297 -1.495456 -0.777015 15 1 0 -3.007090 -0.111624 -1.004506 16 1 0 -2.869746 -1.743682 -0.199675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509161 0.000000 3 C 2.507076 1.316507 0.000000 4 C 3.556428 4.294228 4.736583 0.000000 5 C 2.532049 3.078871 3.660891 1.316685 0.000000 6 C 1.553601 2.537491 3.558681 2.501811 1.508419 7 H 1.086648 2.129686 3.213877 4.412842 3.452211 8 H 2.198032 1.077255 2.073447 4.858438 3.558428 9 H 2.860862 2.845568 3.191391 2.073977 1.075358 10 H 2.167656 3.459284 4.476556 2.623684 2.135206 11 H 2.163597 2.728756 3.897629 3.210051 2.137534 12 H 1.083577 2.140566 2.640211 3.460359 2.731915 13 H 3.487868 2.092256 1.073479 5.556129 4.454464 14 H 2.765064 2.092116 1.074482 4.608573 3.760234 15 H 3.851967 4.879532 5.439694 1.075339 2.095204 16 H 4.431826 4.959777 5.183809 1.073515 2.091431 6 7 8 9 10 6 C 0.000000 7 H 2.160293 0.000000 8 H 2.879429 2.511818 0.000000 9 H 2.198387 3.866742 3.247270 0.000000 10 H 1.084399 2.426709 3.821889 3.071452 0.000000 11 H 1.086971 2.509266 2.640575 2.537056 1.752148 12 H 2.164650 1.754866 3.074456 3.134162 2.521617 13 H 4.438480 4.112995 2.417078 3.794105 5.419196 14 H 3.844626 3.537374 3.042437 3.402625 4.631389 15 H 2.760673 4.524839 5.456358 3.044464 2.433693 16 H 3.483399 5.365823 5.538102 2.417769 3.695012 11 12 13 14 15 11 H 0.000000 12 H 3.050612 0.000000 13 H 4.606177 3.710843 0.000000 14 H 4.430597 2.452501 1.825304 0.000000 15 H 3.523283 3.676814 6.346329 5.260757 0.000000 16 H 4.115797 4.257496 5.897055 4.972912 1.824892 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 -0.654579 0.923450 0.488594 2 6 0 -1.690591 0.136243 -0.275965 3 6 0 -2.234065 -0.990827 0.133351 4 6 0 2.493473 -0.705625 0.198651 5 6 0 1.342987 -0.383949 -0.355034 6 6 0 0.702859 0.978939 -0.265037 7 1 0 -1.012026 1.939687 0.631063 8 1 0 -1.977344 0.552568 -1.227240 9 1 0 0.783359 -1.125045 -0.897240 10 1 0 1.368409 1.664076 0.248334 11 1 0 0.532334 1.372827 -1.263676 12 1 0 -0.497863 0.484892 1.466983 13 1 0 -2.964676 -1.513759 -0.454107 14 1 0 -1.971599 -1.435928 1.075427 15 1 0 3.077277 0.006634 0.753822 16 1 0 2.901627 -1.695344 0.119277 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7934878 1.9765460 1.6879045 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 218.0319420862 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= 9.73D-03 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=4723089. 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) = -231.692612855 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17320 -11.16846 -11.16826 -11.16781 -11.15849 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04954 -0.97669 -0.86568 Alpha occ. eigenvalues -- -0.76645 -0.74682 -0.65348 -0.63733 -0.59993 Alpha occ. eigenvalues -- -0.59628 -0.54881 -0.52211 -0.50761 -0.47379 Alpha occ. eigenvalues -- -0.46443 -0.36952 -0.35244 Alpha virt. eigenvalues -- 0.18485 0.19559 0.29143 0.30096 0.30554 Alpha virt. eigenvalues -- 0.31028 0.33363 0.36056 0.36347 0.37431 Alpha virt. eigenvalues -- 0.38096 0.38872 0.43635 0.50426 0.52540 Alpha virt. eigenvalues -- 0.59897 0.60608 0.86495 0.87542 0.94218 Alpha virt. eigenvalues -- 0.94839 0.96896 1.01333 1.02911 1.04111 Alpha virt. eigenvalues -- 1.09030 1.10091 1.11536 1.11932 1.14168 Alpha virt. eigenvalues -- 1.17361 1.19457 1.29440 1.31545 1.34775 Alpha virt. eigenvalues -- 1.34895 1.38393 1.39932 1.40446 1.43534 Alpha virt. eigenvalues -- 1.44720 1.53192 1.59821 1.64018 1.65509 Alpha virt. eigenvalues -- 1.74180 1.76922 2.00729 2.08889 2.33333 Alpha virt. eigenvalues -- 2.48616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455349 0.270570 -0.079364 0.000418 -0.091931 0.248764 2 C 0.270570 5.289746 0.541809 0.000187 -0.000745 -0.091301 3 C -0.079364 0.541809 5.195450 0.000062 0.000199 0.000487 4 C 0.000418 0.000187 0.000062 5.196533 0.543795 -0.080824 5 C -0.091931 -0.000745 0.000199 0.543795 5.290583 0.266631 6 C 0.248764 -0.091301 0.000487 -0.080824 0.266631 5.462432 7 H 0.386550 -0.048388 0.001182 -0.000026 0.004135 -0.044775 8 H -0.040463 0.397858 -0.041089 0.000001 0.000151 0.000131 9 H -0.001389 0.004078 0.001574 -0.039212 0.395388 -0.039345 10 H -0.037740 0.003550 -0.000049 0.001852 -0.050310 0.393745 11 H -0.048346 -0.001293 0.000176 0.000995 -0.047854 0.384012 12 H 0.388843 -0.048940 0.001795 0.001049 -0.000299 -0.041723 13 H 0.002585 -0.051582 0.395944 0.000000 0.000004 -0.000072 14 H -0.001819 -0.054317 0.399428 0.000007 0.000090 0.000002 15 H 0.000020 -0.000002 -0.000001 0.399696 -0.054722 -0.001864 16 H -0.000070 0.000001 0.000001 0.396730 -0.051681 0.002661 7 8 9 10 11 12 1 C 0.386550 -0.040463 -0.001389 -0.037740 -0.048346 0.388843 2 C -0.048388 0.397858 0.004078 0.003550 -0.001293 -0.048940 3 C 0.001182 -0.041089 0.001574 -0.000049 0.000176 0.001795 4 C -0.000026 0.000001 -0.039212 0.001852 0.000995 0.001049 5 C 0.004135 0.000151 0.395388 -0.050310 -0.047854 -0.000299 6 C -0.044775 0.000131 -0.039345 0.393745 0.384012 -0.041723 7 H 0.504541 -0.000744 0.000011 -0.002077 -0.000532 -0.021915 8 H -0.000744 0.460513 0.000067 -0.000039 0.001843 0.002209 9 H 0.000011 0.000067 0.442229 0.002169 -0.000260 0.000294 10 H -0.002077 -0.000039 0.002169 0.491850 -0.023269 -0.000863 11 H -0.000532 0.001843 -0.000260 -0.023269 0.513917 0.003157 12 H -0.021915 0.002209 0.000294 -0.000863 0.003157 0.489740 13 H -0.000062 -0.002088 0.000034 0.000001 0.000001 0.000056 14 H 0.000054 0.002295 0.000040 -0.000001 0.000006 0.002255 15 H -0.000002 0.000000 0.002189 0.002380 0.000071 0.000059 16 H 0.000001 0.000000 -0.001952 0.000056 -0.000064 -0.000012 13 14 15 16 1 C 0.002585 -0.001819 0.000020 -0.000070 2 C -0.051582 -0.054317 -0.000002 0.000001 3 C 0.395944 0.399428 -0.000001 0.000001 4 C 0.000000 0.000007 0.399696 0.396730 5 C 0.000004 0.000090 -0.054722 -0.051681 6 C -0.000072 0.000002 -0.001864 0.002661 7 H -0.000062 0.000054 -0.000002 0.000001 8 H -0.002088 0.002295 0.000000 0.000000 9 H 0.000034 0.000040 0.002189 -0.001952 10 H 0.000001 -0.000001 0.002380 0.000056 11 H 0.000001 0.000006 0.000071 -0.000064 12 H 0.000056 0.002255 0.000059 -0.000012 13 H 0.466672 -0.021378 0.000000 0.000000 14 H -0.021378 0.464638 0.000000 0.000000 15 H 0.000000 0.000000 0.472737 -0.021985 16 H 0.000000 0.000000 -0.021985 0.467822 Mulliken charges: 1 1 C -0.451977 2 C -0.211232 3 C -0.417604 4 C -0.421261 5 C -0.203435 6 C -0.458961 7 H 0.222048 8 H 0.219355 9 H 0.234085 10 H 0.218744 11 H 0.217439 12 H 0.224296 13 H 0.209886 14 H 0.208700 15 H 0.201423 16 H 0.208493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005633 2 C 0.008124 3 C 0.000983 4 C -0.011345 5 C 0.030650 6 C -0.022777 Electronic spatial extent (au): = 762.9114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1539 Y= 0.2917 Z= -0.0515 Tot= 0.3338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2113 YY= -37.4198 ZZ= -39.0772 XY= 0.7475 XZ= 2.2634 YZ= -0.1054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3086 YY= 1.4830 ZZ= -0.1744 XY= 0.7475 XZ= 2.2634 YZ= -0.1054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9405 YYY= -0.5672 ZZZ= -0.0690 XYY= -0.0552 XXY= -4.8970 XXZ= 1.1768 XZZ= -3.4088 YZZ= 0.7099 YYZ= 0.0405 XYZ= 1.8342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -753.4451 YYYY= -217.7193 ZZZZ= -92.0191 XXXY= 9.3668 XXXZ= 31.5687 YYYX= -2.6813 YYYZ= 1.4361 ZZZX= 3.0224 ZZZY= -2.7069 XXYY= -146.0642 XXZZ= -142.1296 YYZZ= -51.8573 XXYZ= 1.5004 YYXZ= -0.0880 ZZXY= 3.0190 N-N= 2.180319420862D+02 E-N=-9.742862529172D+02 KE= 2.312794063995D+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 0.000033481 -0.000054796 -0.000007698 2 6 0.000064661 -0.000030663 0.000025603 3 6 0.000140283 0.000124049 0.000056286 4 6 0.000095455 0.000359222 0.000196503 5 6 -0.000363479 -0.000330222 -0.000272862 6 6 0.000019118 -0.000072854 -0.000010859 7 1 -0.000001627 -0.000010260 -0.000003050 8 1 -0.000006130 -0.000011857 -0.000014054 9 1 -0.000211905 0.000167077 -0.000278511 10 1 0.000012697 -0.000019765 0.000019887 11 1 -0.000002796 -0.000025322 -0.000025692 12 1 0.000006990 -0.000002619 0.000006698 13 1 0.000004096 0.000020901 -0.000001070 14 1 0.000024043 0.000023160 0.000024815 15 1 0.000209979 -0.000167660 0.000295835 16 1 -0.000024866 0.000031609 -0.000011830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363479 RMS 0.000134107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774191 RMS 0.000183350 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00645 0.00655 0.01713 0.01719 Eigenvalues --- 0.03191 0.03191 0.03193 0.03193 0.04159 Eigenvalues --- 0.04182 0.05432 0.05441 0.09141 0.09171 Eigenvalues --- 0.12702 0.12727 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21978 Eigenvalues --- 0.22000 0.22001 0.27347 0.31435 0.31510 Eigenvalues --- 0.35165 0.35203 0.35468 0.35566 0.36328 Eigenvalues --- 0.36561 0.36563 0.36669 0.36789 0.36794 Eigenvalues --- 0.62765 0.62810 RFO step: Lambda=-6.99172957D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03890164 RMS(Int)= 0.00036565 Iteration 2 RMS(Cart)= 0.00055696 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85190 0.00014 0.00000 0.00046 0.00046 2.85236 R2 2.93588 0.00020 0.00000 0.00074 0.00074 2.93662 R3 2.05347 -0.00001 0.00000 -0.00003 -0.00003 2.05344 R4 2.04766 -0.00001 0.00000 -0.00001 -0.00001 2.04765 R5 2.48784 -0.00009 0.00000 -0.00014 -0.00014 2.48770 R6 2.03572 -0.00002 0.00000 -0.00005 -0.00005 2.03566 R7 2.02858 -0.00001 0.00000 -0.00002 -0.00002 2.02856 R8 2.03048 -0.00004 0.00000 -0.00010 -0.00010 2.03038 R9 2.48817 -0.00052 0.00000 -0.00083 -0.00083 2.48734 R10 2.03210 -0.00039 0.00000 -0.00107 -0.00107 2.03103 R11 2.02865 -0.00002 0.00000 -0.00006 -0.00006 2.02859 R12 2.85050 0.00006 0.00000 0.00020 0.00020 2.85069 R13 2.03213 -0.00038 0.00000 -0.00103 -0.00103 2.03110 R14 2.04922 -0.00003 0.00000 -0.00009 -0.00009 2.04913 R15 2.05408 -0.00003 0.00000 -0.00010 -0.00010 2.05398 A1 1.95270 0.00026 0.00000 0.00130 0.00130 1.95399 A2 1.90543 -0.00019 0.00000 -0.00293 -0.00293 1.90251 A3 1.92368 0.00003 0.00000 0.00228 0.00228 1.92595 A4 1.89400 -0.00015 0.00000 -0.00230 -0.00230 1.89170 A5 1.90296 0.00001 0.00000 0.00179 0.00179 1.90474 A6 1.88357 0.00003 0.00000 -0.00028 -0.00027 1.88330 A7 2.18028 0.00029 0.00000 0.00133 0.00133 2.18160 A8 2.01364 -0.00014 0.00000 -0.00065 -0.00065 2.01299 A9 2.08923 -0.00015 0.00000 -0.00065 -0.00065 2.08858 A10 2.12687 -0.00002 0.00000 -0.00015 -0.00015 2.12672 A11 2.12516 0.00002 0.00000 0.00011 0.00011 2.12527 A12 2.03115 0.00001 0.00000 0.00004 0.00004 2.03119 A13 2.12899 -0.00011 0.00000 -0.00070 -0.00070 2.12829 A14 2.12511 0.00009 0.00000 0.00056 0.00056 2.12566 A15 2.02909 0.00002 0.00000 0.00014 0.00014 2.02923 A16 2.17299 -0.00012 0.00000 -0.00054 -0.00054 2.17245 A17 2.09253 -0.00001 0.00000 -0.00014 -0.00015 2.09238 A18 2.01740 0.00014 0.00000 0.00081 0.00080 2.01821 A19 1.94707 0.00077 0.00000 0.00385 0.00385 1.95092 A20 1.90623 -0.00009 0.00000 0.00008 0.00008 1.90631 A21 1.89815 -0.00034 0.00000 -0.00169 -0.00169 1.89646 A22 1.91627 -0.00036 0.00000 -0.00199 -0.00199 1.91428 A23 1.91683 -0.00011 0.00000 0.00024 0.00024 1.91707 A24 1.87788 0.00010 0.00000 -0.00065 -0.00065 1.87723 D1 2.01758 0.00022 0.00000 0.01511 0.01511 2.03269 D2 -1.11471 0.00015 0.00000 0.01093 0.01093 -1.10378 D3 -2.16888 0.00007 0.00000 0.01111 0.01111 -2.15777 D4 0.98201 0.00000 0.00000 0.00693 0.00693 0.98894 D5 -0.10287 0.00001 0.00000 0.01035 0.01035 -0.09252 D6 3.04803 -0.00006 0.00000 0.00617 0.00617 3.05419 D7 -1.15684 -0.00028 0.00000 -0.04481 -0.04481 -1.20165 D8 3.00478 -0.00027 0.00000 -0.04487 -0.04487 2.95991 D9 0.95999 -0.00015 0.00000 -0.04319 -0.04319 0.91680 D10 3.02295 -0.00010 0.00000 -0.04045 -0.04045 2.98250 D11 0.90139 -0.00009 0.00000 -0.04051 -0.04051 0.86087 D12 -1.14340 0.00003 0.00000 -0.03883 -0.03883 -1.18223 D13 0.97551 -0.00006 0.00000 -0.03982 -0.03982 0.93569 D14 -1.14606 -0.00005 0.00000 -0.03989 -0.03989 -1.18594 D15 3.09234 0.00007 0.00000 -0.03820 -0.03820 3.05414 D16 -3.13576 -0.00005 0.00000 -0.00254 -0.00254 -3.13830 D17 0.00843 -0.00002 0.00000 -0.00167 -0.00167 0.00676 D18 -0.00384 0.00003 0.00000 0.00181 0.00181 -0.00203 D19 3.14034 0.00005 0.00000 0.00268 0.00268 -3.14016 D20 -0.01839 0.00001 0.00000 0.00163 0.00163 -0.01676 D21 -3.13418 -0.00010 0.00000 -0.00470 -0.00470 -3.13887 D22 3.12463 0.00007 0.00000 0.00357 0.00357 3.12820 D23 0.00885 -0.00004 0.00000 -0.00276 -0.00276 0.00610 D24 -2.03419 -0.00023 0.00000 -0.02309 -0.02309 -2.05728 D25 0.08154 -0.00008 0.00000 -0.02180 -0.02180 0.05974 D26 2.14306 -0.00024 0.00000 -0.02364 -0.02364 2.11942 D27 1.08259 -0.00013 0.00000 -0.01702 -0.01702 1.06557 D28 -3.08486 0.00002 0.00000 -0.01573 -0.01573 -3.10059 D29 -1.02334 -0.00013 0.00000 -0.01757 -0.01757 -1.04091 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.093534 0.001800 NO RMS Displacement 0.038790 0.001200 NO Predicted change in Energy=-3.560997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681331 0.866770 -0.530023 2 6 0 1.671625 0.199830 0.393454 3 6 0 2.278501 -0.943010 0.151353 4 6 0 -2.500089 -0.738323 -0.340638 5 6 0 -1.381400 -0.382155 0.254490 6 6 0 -0.730849 0.971201 0.110086 7 1 0 1.029808 1.870648 -0.757104 8 1 0 1.869646 0.724285 1.313320 9 1 0 -0.860459 -1.084159 0.879814 10 1 0 -1.354238 1.612485 -0.503072 11 1 0 -0.636577 1.441164 1.085607 12 1 0 0.608905 0.320298 -1.462892 13 1 0 2.973389 -1.373907 0.846907 14 1 0 2.107142 -1.493553 -0.755253 15 1 0 -3.046456 -0.064112 -0.974722 16 1 0 -2.919242 -1.718800 -0.216762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509404 0.000000 3 C 2.508093 1.316433 0.000000 4 C 3.568420 4.338458 4.808209 0.000000 5 C 2.535771 3.111105 3.704062 1.316244 0.000000 6 C 1.553993 2.539131 3.566804 2.501167 1.508523 7 H 1.086634 2.127756 3.209549 4.409121 3.451430 8 H 2.197796 1.077227 2.072969 4.895853 3.593693 9 H 2.858476 2.880386 3.225469 2.073039 1.074812 10 H 2.168030 3.457629 4.489501 2.620240 2.133829 11 H 2.162653 2.710679 3.880051 3.202657 2.137758 12 H 1.083569 2.142406 2.643726 3.470732 2.721058 13 H 3.488567 2.092094 1.073469 5.636771 4.505410 14 H 2.766730 2.092068 1.074429 4.687095 3.797988 15 H 3.867906 4.919538 5.513228 1.074774 2.093926 16 H 4.443808 5.012939 5.268196 1.073485 2.091329 6 7 8 9 10 6 C 0.000000 7 H 2.158920 0.000000 8 H 2.875988 2.511201 0.000000 9 H 2.198587 3.870852 3.303312 0.000000 10 H 1.084354 2.411401 3.805470 3.070519 0.000000 11 H 1.086919 2.521285 2.616662 2.543567 1.751654 12 H 2.166304 1.754674 3.075715 3.101581 2.538687 13 H 4.445651 4.108223 2.416237 3.844922 5.428567 14 H 3.857203 3.532492 3.042073 3.412874 4.657491 15 H 2.758754 4.517365 5.479486 3.042759 2.428381 16 H 3.483102 5.363870 5.589567 2.417403 3.691703 11 12 13 14 15 11 H 0.000000 12 H 3.049986 0.000000 13 H 4.584044 3.714335 0.000000 14 H 4.419200 2.456730 1.825272 0.000000 15 H 3.509748 3.707796 6.424362 5.352667 0.000000 16 H 4.110000 4.261289 5.997786 5.060163 1.824467 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 -0.651820 0.906607 0.492772 2 6 0 -1.704641 0.144308 -0.274540 3 6 0 -2.270476 -0.974155 0.127785 4 6 0 2.528514 -0.683497 0.191667 5 6 0 1.358434 -0.396490 -0.338461 6 6 0 0.700176 0.959189 -0.271581 7 1 0 -0.996495 1.925061 0.650011 8 1 0 -1.987207 0.574393 -1.220903 9 1 0 0.798701 -1.160638 -0.846395 10 1 0 1.361965 1.662549 0.221516 11 1 0 0.517235 1.330429 -1.276622 12 1 0 -0.492952 0.454870 1.464789 13 1 0 -3.013810 -1.476810 -0.461393 14 1 0 -2.015156 -1.431718 1.065785 15 1 0 3.114766 0.054058 0.708834 16 1 0 2.951833 -1.667969 0.128527 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9820550 1.9326348 1.6640115 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 217.6578672842 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= 9.81D-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 0.001296 -0.000386 0.000285 Ang= 0.16 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=4723034. 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) = -231.692633996 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 0.000011476 0.000192225 0.000272239 2 6 -0.000259942 -0.000203583 -0.000129241 3 6 0.000032720 -0.000040490 0.000007146 4 6 -0.000208027 0.000045063 0.000154248 5 6 0.000240152 0.000158519 0.000120270 6 6 0.000029887 0.000017256 -0.000256108 7 1 0.000042149 0.000036715 -0.000093064 8 1 -0.000140991 -0.000016373 0.000023223 9 1 0.000320549 -0.000167126 -0.000036604 10 1 -0.000010578 -0.000000439 -0.000042874 11 1 -0.000121372 0.000011154 0.000032317 12 1 0.000061738 0.000004507 0.000042066 13 1 0.000002847 0.000012530 -0.000011688 14 1 -0.000019848 -0.000041003 0.000002060 15 1 0.000007415 -0.000012052 -0.000075340 16 1 0.000011825 0.000003096 -0.000008650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320549 RMS 0.000118079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611619 RMS 0.000156685 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.11D-05 DEPred=-3.56D-05 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0809D-01 Trust test= 5.94D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 ITU= 1 0 Eigenvalues --- 0.00332 0.00502 0.00655 0.01713 0.01738 Eigenvalues --- 0.03191 0.03192 0.03193 0.03205 0.04102 Eigenvalues --- 0.04577 0.05436 0.05498 0.09171 0.09183 Eigenvalues --- 0.12699 0.12805 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.21726 0.21988 Eigenvalues --- 0.22000 0.24260 0.27661 0.31473 0.31659 Eigenvalues --- 0.35167 0.35209 0.35471 0.35567 0.36327 Eigenvalues --- 0.36517 0.36668 0.36788 0.36793 0.36851 Eigenvalues --- 0.62773 0.62857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.05210621D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72039 0.27961 Iteration 1 RMS(Cart)= 0.01296277 RMS(Int)= 0.00006095 Iteration 2 RMS(Cart)= 0.00008768 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85236 -0.00019 -0.00013 -0.00016 -0.00029 2.85207 R2 2.93662 -0.00029 -0.00021 -0.00032 -0.00052 2.93610 R3 2.05344 0.00007 0.00001 0.00012 0.00013 2.05357 R4 2.04765 -0.00004 0.00000 -0.00009 -0.00009 2.04756 R5 2.48770 0.00007 0.00004 -0.00001 0.00003 2.48773 R6 2.03566 -0.00001 0.00001 -0.00006 -0.00004 2.03562 R7 2.02856 -0.00001 0.00001 -0.00003 -0.00003 2.02854 R8 2.03038 0.00002 0.00003 -0.00002 0.00001 2.03039 R9 2.48734 0.00012 0.00023 -0.00036 -0.00013 2.48721 R10 2.03103 0.00003 0.00030 -0.00057 -0.00027 2.03076 R11 2.02859 -0.00001 0.00002 -0.00005 -0.00003 2.02856 R12 2.85069 -0.00017 -0.00005 -0.00027 -0.00033 2.85037 R13 2.03110 0.00024 0.00029 -0.00014 0.00015 2.03125 R14 2.04913 0.00003 0.00002 0.00001 0.00003 2.04917 R15 2.05398 0.00002 0.00003 -0.00001 0.00002 2.05400 A1 1.95399 -0.00061 -0.00036 -0.00137 -0.00173 1.95227 A2 1.90251 0.00031 0.00082 0.00035 0.00117 1.90368 A3 1.92595 0.00002 -0.00064 -0.00006 -0.00069 1.92526 A4 1.89170 0.00019 0.00064 0.00011 0.00076 1.89246 A5 1.90474 0.00022 -0.00050 0.00107 0.00057 1.90532 A6 1.88330 -0.00011 0.00008 -0.00007 0.00001 1.88330 A7 2.18160 0.00008 -0.00037 0.00104 0.00067 2.18227 A8 2.01299 -0.00011 0.00018 -0.00084 -0.00066 2.01233 A9 2.08858 0.00004 0.00018 -0.00019 -0.00001 2.08857 A10 2.12672 -0.00001 0.00004 -0.00015 -0.00011 2.12661 A11 2.12527 0.00002 -0.00003 0.00018 0.00014 2.12541 A12 2.03119 -0.00001 -0.00001 -0.00002 -0.00003 2.03116 A13 2.12829 0.00002 0.00020 -0.00031 -0.00012 2.12817 A14 2.12566 -0.00001 -0.00016 0.00027 0.00011 2.12578 A15 2.02923 -0.00001 -0.00004 0.00005 0.00001 2.02923 A16 2.17245 0.00007 0.00015 -0.00009 0.00007 2.17251 A17 2.09238 0.00007 0.00004 0.00027 0.00031 2.09269 A18 2.01821 -0.00015 -0.00023 -0.00014 -0.00036 2.01785 A19 1.95092 -0.00054 -0.00108 0.00040 -0.00068 1.95025 A20 1.90631 0.00023 -0.00002 0.00192 0.00189 1.90820 A21 1.89646 0.00015 0.00047 -0.00148 -0.00101 1.89544 A22 1.91428 0.00026 0.00056 0.00084 0.00140 1.91568 A23 1.91707 0.00000 -0.00007 -0.00152 -0.00159 1.91548 A24 1.87723 -0.00009 0.00018 -0.00018 0.00000 1.87723 D1 2.03269 -0.00007 -0.00423 0.00875 0.00453 2.03722 D2 -1.10378 -0.00002 -0.00306 0.00829 0.00523 -1.09855 D3 -2.15777 -0.00001 -0.00311 0.00827 0.00516 -2.15261 D4 0.98894 0.00004 -0.00194 0.00780 0.00587 0.99481 D5 -0.09252 0.00006 -0.00289 0.00836 0.00547 -0.08705 D6 3.05419 0.00011 -0.00172 0.00790 0.00617 3.06037 D7 -1.20165 0.00033 0.01253 0.00400 0.01652 -1.18512 D8 2.95991 0.00020 0.01255 0.00136 0.01391 2.97381 D9 0.91680 0.00009 0.01208 0.00135 0.01342 0.93022 D10 2.98250 0.00020 0.01131 0.00433 0.01564 2.99815 D11 0.86087 0.00007 0.01133 0.00170 0.01302 0.87390 D12 -1.18223 -0.00004 0.01086 0.00168 0.01254 -1.16969 D13 0.93569 0.00010 0.01113 0.00376 0.01489 0.95058 D14 -1.18594 -0.00003 0.01115 0.00112 0.01227 -1.17367 D15 3.05414 -0.00014 0.01068 0.00111 0.01179 3.06593 D16 -3.13830 0.00001 0.00071 -0.00072 -0.00001 -3.13831 D17 0.00676 -0.00001 0.00047 -0.00064 -0.00017 0.00658 D18 -0.00203 -0.00004 -0.00051 -0.00024 -0.00075 -0.00278 D19 -3.14016 -0.00006 -0.00075 -0.00016 -0.00091 -3.14107 D20 -0.01676 0.00004 -0.00046 0.00169 0.00123 -0.01553 D21 -3.13887 0.00007 0.00131 -0.00091 0.00041 -3.13846 D22 3.12820 -0.00003 -0.00100 0.00131 0.00031 3.12851 D23 0.00610 0.00000 0.00077 -0.00129 -0.00052 0.00558 D24 -2.05728 -0.00019 0.00646 -0.02740 -0.02094 -2.07822 D25 0.05974 -0.00008 0.00610 -0.02413 -0.01803 0.04171 D26 2.11942 -0.00002 0.00661 -0.02476 -0.01815 2.10127 D27 1.06557 -0.00022 0.00476 -0.02490 -0.02014 1.04544 D28 -3.10059 -0.00010 0.00440 -0.02163 -0.01723 -3.11782 D29 -1.04091 -0.00005 0.00491 -0.02226 -0.01734 -1.05826 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.032435 0.001800 NO RMS Displacement 0.012966 0.001200 NO Predicted change in Energy=-1.480566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685136 0.871387 -0.530422 2 6 0 1.665395 0.195131 0.396725 3 6 0 2.275203 -0.945266 0.150412 4 6 0 -2.500426 -0.740096 -0.330850 5 6 0 -1.375441 -0.381364 0.250560 6 6 0 -0.731090 0.974123 0.100282 7 1 0 1.037744 1.875869 -0.748607 8 1 0 1.852631 0.710448 1.323958 9 1 0 -0.844468 -1.082325 0.868713 10 1 0 -1.354475 1.609787 -0.518737 11 1 0 -0.643357 1.449063 1.074010 12 1 0 0.619053 0.330738 -1.467092 13 1 0 2.962490 -1.382577 0.849483 14 1 0 2.113950 -1.487342 -0.763132 15 1 0 -3.056232 -0.066935 -0.957558 16 1 0 -2.915077 -1.721979 -0.203177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509249 0.000000 3 C 2.508401 1.316450 0.000000 4 C 3.575544 4.331060 4.804200 0.000000 5 C 2.534817 3.098451 3.695297 1.316175 0.000000 6 C 1.553717 2.537291 3.567122 2.500995 1.508350 7 H 1.086702 2.128524 3.209103 4.420004 3.452086 8 H 2.197196 1.077204 2.072961 4.877660 3.572770 9 H 2.848554 2.855535 3.204229 2.073227 1.074892 10 H 2.169189 3.458170 4.488944 2.621155 2.134699 11 H 2.161668 2.713190 3.886366 3.196053 2.136465 12 H 1.083521 2.141737 2.643357 3.488392 2.726797 13 H 3.488673 2.092034 1.073455 5.625782 4.492080 14 H 2.767538 2.092172 1.074435 4.694434 3.798237 15 H 3.880815 4.918996 5.515728 1.074629 2.093674 16 H 4.449064 5.001592 5.259973 1.073467 2.091316 6 7 8 9 10 6 C 0.000000 7 H 2.159289 0.000000 8 H 2.870978 2.513518 0.000000 9 H 2.198254 3.861264 3.270416 0.000000 10 H 1.084372 2.417923 3.806555 3.071253 0.000000 11 H 1.086928 2.515989 2.614953 2.547650 1.751675 12 H 2.166446 1.754694 3.075037 3.097519 2.535775 13 H 4.444983 4.108042 2.416126 3.818828 5.427933 14 H 3.859863 3.531234 3.042123 3.402821 4.656383 15 H 2.758462 4.536385 5.468690 3.042726 2.428979 16 H 3.482938 5.372783 5.565957 2.417753 3.692658 11 12 13 14 15 11 H 0.000000 12 H 3.049841 0.000000 13 H 4.590287 3.713983 0.000000 14 H 4.427224 2.456764 1.825246 0.000000 15 H 3.499641 3.731687 6.420384 5.365271 0.000000 16 H 4.104562 4.277990 5.980726 5.065542 1.824331 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 -0.655702 0.914175 0.487353 2 6 0 -1.698309 0.138904 -0.280604 3 6 0 -2.267832 -0.974270 0.131137 4 6 0 2.527414 -0.686691 0.188160 5 6 0 1.352879 -0.397867 -0.330844 6 6 0 0.701967 0.961292 -0.266670 7 1 0 -1.004810 1.933288 0.630359 8 1 0 -1.969338 0.554420 -1.236772 9 1 0 0.783817 -1.162633 -0.827528 10 1 0 1.364208 1.661856 0.229828 11 1 0 0.526892 1.332555 -1.273112 12 1 0 -0.504225 0.473578 1.465589 13 1 0 -3.003449 -1.486260 -0.459659 14 1 0 -2.023403 -1.417999 1.078644 15 1 0 3.122360 0.051483 0.694091 16 1 0 2.945450 -1.673545 0.127378 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9658074 1.9383131 1.6657883 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 217.7306405606 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= 9.79D-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= 0.999998 0.002035 0.000422 0.000150 Ang= 0.24 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=4723089. 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) = -231.692653943 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000105234 0.000072847 0.000101385 2 6 -0.000010755 -0.000017226 -0.000037881 3 6 0.000008491 0.000009699 -0.000025674 4 6 -0.000178834 -0.000080621 0.000090691 5 6 0.000030562 0.000102698 -0.000016789 6 6 0.000179917 -0.000040449 0.000068099 7 1 0.000039495 -0.000025113 -0.000035459 8 1 -0.000043350 -0.000003361 0.000051025 9 1 0.000204762 -0.000083281 -0.000066179 10 1 0.000054147 -0.000057772 -0.000061575 11 1 -0.000102435 0.000115750 0.000081279 12 1 0.000009876 -0.000017524 -0.000029238 13 1 0.000001003 0.000004906 -0.000000832 14 1 -0.000012032 -0.000020589 -0.000008717 15 1 -0.000055115 0.000036603 -0.000153764 16 1 -0.000020499 0.000003434 0.000043630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204762 RMS 0.000073665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237137 RMS 0.000059494 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-05 DEPred=-1.48D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 6.8632D-01 1.9028D-01 Trust test= 1.35D+00 RLast= 6.34D-02 DXMaxT set to 4.08D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00358 0.00650 0.01714 0.01736 Eigenvalues --- 0.03190 0.03193 0.03196 0.03216 0.04225 Eigenvalues --- 0.04784 0.05437 0.05552 0.09152 0.09178 Eigenvalues --- 0.12750 0.12791 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16062 0.21798 0.21989 Eigenvalues --- 0.22256 0.24311 0.27499 0.31466 0.31739 Eigenvalues --- 0.35187 0.35258 0.35485 0.35611 0.36339 Eigenvalues --- 0.36668 0.36684 0.36787 0.36794 0.36873 Eigenvalues --- 0.62824 0.63247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.04587222D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80260 -0.60570 -0.19690 Iteration 1 RMS(Cart)= 0.01485161 RMS(Int)= 0.00009941 Iteration 2 RMS(Cart)= 0.00014623 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85207 -0.00004 -0.00014 0.00000 -0.00014 2.85193 R2 2.93610 -0.00011 -0.00027 -0.00033 -0.00060 2.93550 R3 2.05357 0.00000 0.00010 -0.00010 0.00000 2.05357 R4 2.04756 0.00003 -0.00008 0.00022 0.00015 2.04771 R5 2.48773 0.00001 0.00000 -0.00001 -0.00001 2.48772 R6 2.03562 0.00003 -0.00005 0.00019 0.00015 2.03577 R7 2.02854 0.00000 -0.00003 0.00000 -0.00002 2.02851 R8 2.03039 0.00002 -0.00001 0.00008 0.00007 2.03046 R9 2.48721 0.00024 -0.00027 0.00066 0.00039 2.48760 R10 2.03076 0.00014 -0.00043 0.00073 0.00030 2.03106 R11 2.02856 0.00001 -0.00004 0.00006 0.00002 2.02858 R12 2.85037 0.00002 -0.00022 0.00031 0.00009 2.85046 R13 2.03125 0.00012 -0.00008 0.00037 0.00029 2.03154 R14 2.04917 -0.00003 0.00001 -0.00018 -0.00017 2.04899 R15 2.05400 0.00012 -0.00001 0.00058 0.00057 2.05457 A1 1.95227 -0.00008 -0.00113 0.00054 -0.00059 1.95167 A2 1.90368 0.00003 0.00036 -0.00039 -0.00003 1.90364 A3 1.92526 -0.00001 -0.00011 -0.00016 -0.00027 1.92499 A4 1.89246 0.00005 0.00016 0.00042 0.00058 1.89304 A5 1.90532 0.00003 0.00081 -0.00010 0.00071 1.90603 A6 1.88330 -0.00003 -0.00005 -0.00033 -0.00038 1.88293 A7 2.18227 -0.00004 0.00080 -0.00053 0.00027 2.18254 A8 2.01233 0.00001 -0.00066 0.00032 -0.00034 2.01199 A9 2.08857 0.00003 -0.00014 0.00020 0.00006 2.08864 A10 2.12661 -0.00001 -0.00012 -0.00003 -0.00015 2.12646 A11 2.12541 0.00001 0.00014 0.00002 0.00016 2.12557 A12 2.03116 0.00000 -0.00002 0.00002 0.00000 2.03115 A13 2.12817 0.00005 -0.00023 0.00061 0.00037 2.12855 A14 2.12578 -0.00004 0.00020 -0.00042 -0.00022 2.12556 A15 2.02923 -0.00002 0.00003 -0.00019 -0.00016 2.02908 A16 2.17251 0.00013 -0.00005 0.00098 0.00092 2.17344 A17 2.09269 0.00001 0.00022 0.00013 0.00035 2.09304 A18 2.01785 -0.00014 -0.00013 -0.00113 -0.00126 2.01659 A19 1.95025 -0.00009 0.00021 0.00016 0.00037 1.95062 A20 1.90820 0.00000 0.00154 -0.00158 -0.00004 1.90816 A21 1.89544 0.00007 -0.00114 0.00154 0.00039 1.89584 A22 1.91568 0.00003 0.00073 -0.00116 -0.00043 1.91525 A23 1.91548 0.00001 -0.00123 0.00128 0.00005 1.91553 A24 1.87723 -0.00002 -0.00013 -0.00024 -0.00036 1.87687 D1 2.03722 -0.00001 0.00661 0.00211 0.00872 2.04594 D2 -1.09855 0.00001 0.00635 0.00278 0.00913 -1.08942 D3 -2.15261 0.00003 0.00633 0.00272 0.00905 -2.14357 D4 0.99481 0.00004 0.00607 0.00338 0.00946 1.00426 D5 -0.08705 0.00001 0.00643 0.00198 0.00841 -0.07864 D6 3.06037 0.00002 0.00617 0.00265 0.00882 3.06919 D7 -1.18512 0.00003 0.00444 -0.00076 0.00368 -1.18145 D8 2.97381 0.00005 0.00233 0.00168 0.00400 2.97782 D9 0.93022 0.00004 0.00227 0.00197 0.00424 0.93446 D10 2.99815 0.00001 0.00459 -0.00088 0.00371 3.00185 D11 0.87390 0.00003 0.00248 0.00155 0.00403 0.87793 D12 -1.16969 0.00001 0.00242 0.00185 0.00427 -1.16543 D13 0.95058 -0.00001 0.00411 -0.00067 0.00344 0.95402 D14 -1.17367 0.00001 0.00200 0.00176 0.00376 -1.16991 D15 3.06593 0.00000 0.00194 0.00206 0.00400 3.06992 D16 -3.13831 0.00000 -0.00051 0.00035 -0.00016 -3.13847 D17 0.00658 -0.00001 -0.00047 -0.00004 -0.00051 0.00607 D18 -0.00278 -0.00001 -0.00024 -0.00035 -0.00059 -0.00337 D19 -3.14107 -0.00002 -0.00020 -0.00074 -0.00094 3.14118 D20 -0.01553 0.00007 0.00131 0.00297 0.00428 -0.01125 D21 -3.13846 0.00008 -0.00060 0.00384 0.00324 -3.13523 D22 3.12851 0.00003 0.00095 0.00197 0.00292 3.13143 D23 0.00558 0.00005 -0.00096 0.00283 0.00187 0.00745 D24 -2.07822 -0.00003 -0.02135 -0.00725 -0.02860 -2.10682 D25 0.04171 -0.00007 -0.01876 -0.00993 -0.02870 0.01301 D26 2.10127 -0.00007 -0.01922 -0.01015 -0.02937 2.07191 D27 1.04544 -0.00004 -0.01951 -0.00807 -0.02758 1.01786 D28 -3.11782 -0.00008 -0.01693 -0.01075 -0.02768 3.13769 D29 -1.05826 -0.00008 -0.01738 -0.01097 -0.02835 -1.08660 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.050715 0.001800 NO RMS Displacement 0.014846 0.001200 NO Predicted change in Energy=-6.778891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688980 0.870586 -0.531051 2 6 0 1.663384 0.192760 0.400989 3 6 0 2.281838 -0.942585 0.152919 4 6 0 -2.511210 -0.736208 -0.320807 5 6 0 -1.373955 -0.384067 0.240899 6 6 0 -0.730505 0.972021 0.091699 7 1 0 1.043228 1.875258 -0.745679 8 1 0 1.838027 0.702373 1.333905 9 1 0 -0.831136 -1.091098 0.841876 10 1 0 -1.351567 1.605372 -0.531849 11 1 0 -0.649270 1.449274 1.065197 12 1 0 0.629048 0.331400 -1.469067 13 1 0 2.964399 -1.380955 0.855930 14 1 0 2.132596 -1.479400 -0.765800 15 1 0 -3.077621 -0.057818 -0.932474 16 1 0 -2.925200 -1.718251 -0.192121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509176 0.000000 3 C 2.508506 1.316447 0.000000 4 C 3.587088 4.337189 4.820821 0.000000 5 C 2.534909 3.095770 3.699258 1.316383 0.000000 6 C 1.553398 2.536458 3.569829 2.501822 1.508397 7 H 1.086703 2.128436 3.206536 4.431061 3.452631 8 H 2.196967 1.077282 2.073061 4.870673 3.562562 9 H 2.836174 2.839948 3.191759 2.073747 1.075044 10 H 2.168811 3.457686 4.490281 2.621508 2.134363 11 H 2.161898 2.714474 3.891611 3.188127 2.136767 12 H 1.083599 2.141538 2.643027 3.509916 2.729084 13 H 3.488650 2.091934 1.073444 5.637615 4.493703 14 H 2.767954 2.092290 1.074471 4.723906 3.809081 15 H 3.900046 4.931333 5.539376 1.074788 2.094210 16 H 4.458615 5.005882 5.275790 1.073479 2.091390 6 7 8 9 10 6 C 0.000000 7 H 2.159437 0.000000 8 H 2.865858 2.516353 0.000000 9 H 2.197579 3.851343 3.253162 0.000000 10 H 1.084280 2.419422 3.803939 3.070654 0.000000 11 H 1.087230 2.515012 2.610884 2.556646 1.751612 12 H 2.166742 1.754518 3.075045 3.081574 2.534603 13 H 4.446669 4.105968 2.416077 3.806613 5.428778 14 H 3.865504 3.527160 3.042313 3.393981 4.659392 15 H 2.760154 4.555554 5.466074 3.043465 2.430219 16 H 3.483504 5.382207 5.556664 2.418176 3.692994 11 12 13 14 15 11 H 0.000000 12 H 3.050612 0.000000 13 H 4.594844 3.713709 0.000000 14 H 4.434914 2.456469 1.825266 0.000000 15 H 3.486962 3.765477 6.438562 5.403243 0.000000 16 H 4.098038 4.297016 5.991624 5.095828 1.824388 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 -0.659342 0.916571 0.482673 2 6 0 -1.696436 0.135497 -0.286723 3 6 0 -2.275295 -0.969927 0.132789 4 6 0 2.536783 -0.683912 0.181935 5 6 0 1.352175 -0.401887 -0.318095 6 6 0 0.702702 0.958415 -0.263068 7 1 0 -1.009955 1.936430 0.616397 8 1 0 -1.954540 0.539611 -1.251406 9 1 0 0.772712 -1.173364 -0.792190 10 1 0 1.363095 1.659582 0.234836 11 1 0 0.534848 1.326521 -1.272221 12 1 0 -0.514687 0.482913 1.465120 13 1 0 -3.006423 -1.486286 -0.459753 14 1 0 -2.043256 -1.402779 1.088449 15 1 0 3.141062 0.060400 0.667750 16 1 0 2.953625 -1.671568 0.125953 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0032009 1.9312622 1.6603882 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 217.6766307109 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= 9.80D-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= 0.999998 0.002139 0.000349 0.000151 Ang= 0.25 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=4723103. 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) = -231.692661002 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000045528 -0.000002004 0.000070483 2 6 0.000036795 0.000029965 0.000043560 3 6 -0.000006431 -0.000025740 -0.000009441 4 6 0.000098797 0.000019097 0.000024251 5 6 -0.000075911 -0.000030571 -0.000030072 6 6 0.000063024 0.000024050 -0.000047709 7 1 -0.000006975 0.000001132 -0.000004734 8 1 0.000022408 -0.000008827 -0.000012164 9 1 -0.000021758 -0.000025911 0.000023369 10 1 -0.000012297 0.000052539 -0.000035236 11 1 -0.000040064 -0.000046651 -0.000033703 12 1 -0.000021999 -0.000007323 -0.000007149 13 1 0.000013368 -0.000004677 -0.000006490 14 1 0.000002858 0.000009478 -0.000001047 15 1 -0.000021211 0.000020682 0.000015680 16 1 0.000014924 -0.000005240 0.000010403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098797 RMS 0.000032629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144965 RMS 0.000032532 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.06D-06 DEPred=-6.78D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 6.8632D-01 2.2247D-01 Trust test= 1.04D+00 RLast= 7.42D-02 DXMaxT set to 4.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00359 0.00650 0.01715 0.01746 Eigenvalues --- 0.03189 0.03193 0.03201 0.03254 0.04254 Eigenvalues --- 0.04745 0.05441 0.05539 0.09152 0.09186 Eigenvalues --- 0.12783 0.12815 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16047 0.16086 0.21975 0.22004 Eigenvalues --- 0.22389 0.24599 0.27483 0.31485 0.31795 Eigenvalues --- 0.35207 0.35272 0.35531 0.35609 0.36341 Eigenvalues --- 0.36667 0.36673 0.36789 0.36795 0.36976 Eigenvalues --- 0.62826 0.63559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.50852592D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95871 0.12250 -0.04377 -0.03744 Iteration 1 RMS(Cart)= 0.00126627 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85193 0.00005 0.00000 0.00015 0.00015 2.85208 R2 2.93550 -0.00003 0.00001 -0.00016 -0.00015 2.93535 R3 2.05357 0.00000 0.00001 -0.00001 0.00000 2.05357 R4 2.04771 0.00001 -0.00001 0.00005 0.00003 2.04774 R5 2.48772 0.00003 0.00000 0.00004 0.00004 2.48776 R6 2.03577 -0.00001 -0.00001 -0.00001 -0.00003 2.03574 R7 2.02851 0.00001 0.00000 0.00002 0.00001 2.02853 R8 2.03046 0.00000 -0.00001 0.00000 -0.00001 2.03045 R9 2.48760 -0.00011 -0.00006 -0.00010 -0.00016 2.48744 R10 2.03106 0.00002 -0.00007 0.00012 0.00004 2.03110 R11 2.02858 0.00000 -0.00001 0.00001 0.00000 2.02858 R12 2.85046 0.00003 -0.00002 0.00010 0.00007 2.85053 R13 2.03154 0.00002 -0.00004 0.00010 0.00006 2.03160 R14 2.04899 0.00006 0.00001 0.00014 0.00015 2.04914 R15 2.05457 -0.00005 -0.00003 -0.00010 -0.00013 2.05444 A1 1.95167 0.00014 -0.00007 0.00069 0.00062 1.95229 A2 1.90364 -0.00004 -0.00001 0.00000 -0.00001 1.90363 A3 1.92499 -0.00003 0.00004 -0.00015 -0.00011 1.92488 A4 1.89304 -0.00004 -0.00005 -0.00003 -0.00008 1.89296 A5 1.90603 -0.00006 0.00008 -0.00042 -0.00034 1.90569 A6 1.88293 0.00002 0.00001 -0.00011 -0.00011 1.88282 A7 2.18254 -0.00005 0.00009 -0.00029 -0.00019 2.18234 A8 2.01199 0.00004 -0.00006 0.00025 0.00019 2.01218 A9 2.08864 0.00001 -0.00003 0.00004 0.00001 2.08865 A10 2.12646 0.00002 -0.00001 0.00010 0.00009 2.12655 A11 2.12557 -0.00001 0.00001 -0.00008 -0.00007 2.12550 A12 2.03115 0.00000 0.00000 -0.00002 -0.00002 2.03113 A13 2.12855 0.00001 -0.00005 0.00012 0.00007 2.12861 A14 2.12556 -0.00002 0.00004 -0.00019 -0.00015 2.12541 A15 2.02908 0.00001 0.00001 0.00007 0.00008 2.02916 A16 2.17344 0.00000 -0.00005 0.00007 0.00002 2.17346 A17 2.09304 -0.00003 0.00001 -0.00015 -0.00015 2.09289 A18 2.01659 0.00003 0.00005 0.00008 0.00013 2.01672 A19 1.95062 0.00003 0.00007 0.00007 0.00015 1.95076 A20 1.90816 -0.00003 0.00016 -0.00022 -0.00006 1.90810 A21 1.89584 0.00003 -0.00016 0.00033 0.00017 1.89601 A22 1.91525 0.00002 0.00006 0.00018 0.00024 1.91549 A23 1.91553 -0.00005 -0.00012 -0.00031 -0.00043 1.91510 A24 1.87687 0.00000 -0.00001 -0.00006 -0.00007 1.87679 D1 2.04594 0.00000 0.00057 -0.00022 0.00035 2.04629 D2 -1.08942 -0.00002 0.00046 -0.00071 -0.00025 -1.08967 D3 -2.14357 0.00002 0.00046 0.00018 0.00064 -2.14293 D4 1.00426 0.00000 0.00035 -0.00031 0.00004 1.00430 D5 -0.07864 0.00000 0.00048 -0.00005 0.00044 -0.07821 D6 3.06919 -0.00001 0.00037 -0.00053 -0.00016 3.06902 D7 -1.18145 0.00001 -0.00049 0.00065 0.00017 -1.18128 D8 2.97782 -0.00001 -0.00072 0.00053 -0.00019 2.97763 D9 0.93446 -0.00001 -0.00070 0.00054 -0.00016 0.93430 D10 3.00185 0.00000 -0.00040 0.00024 -0.00015 3.00170 D11 0.87793 -0.00002 -0.00063 0.00012 -0.00051 0.87742 D12 -1.16543 -0.00002 -0.00061 0.00013 -0.00048 -1.16591 D13 0.95402 0.00003 -0.00042 0.00063 0.00020 0.95422 D14 -1.16991 0.00001 -0.00065 0.00050 -0.00015 -1.17006 D15 3.06992 0.00001 -0.00064 0.00051 -0.00013 3.06980 D16 -3.13847 -0.00001 -0.00009 -0.00052 -0.00061 -3.13908 D17 0.00607 0.00000 -0.00006 -0.00011 -0.00016 0.00591 D18 -0.00337 0.00000 0.00003 -0.00001 0.00002 -0.00335 D19 3.14118 0.00001 0.00007 0.00040 0.00046 -3.14154 D20 -0.01125 -0.00002 -0.00002 -0.00028 -0.00029 -0.01154 D21 -3.13523 -0.00003 -0.00028 -0.00066 -0.00094 -3.13617 D22 3.13143 0.00000 0.00004 0.00035 0.00039 3.13181 D23 0.00745 -0.00001 -0.00022 -0.00004 -0.00026 0.00719 D24 -2.10682 0.00000 -0.00138 -0.00112 -0.00250 -2.10932 D25 0.01301 -0.00001 -0.00110 -0.00122 -0.00232 0.01069 D26 2.07191 -0.00002 -0.00115 -0.00138 -0.00252 2.06938 D27 1.01786 0.00001 -0.00113 -0.00075 -0.00189 1.01597 D28 3.13769 0.00000 -0.00085 -0.00086 -0.00170 3.13599 D29 -1.08660 -0.00001 -0.00090 -0.00101 -0.00191 -1.08851 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003834 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-2.163392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689294 0.870313 -0.530684 2 6 0 1.663709 0.192665 0.401602 3 6 0 2.282758 -0.942308 0.153201 4 6 0 -2.512309 -0.735799 -0.320356 5 6 0 -1.374222 -0.384393 0.239924 6 6 0 -0.730632 0.971688 0.090873 7 1 0 1.043450 1.875011 -0.745350 8 1 0 1.838255 0.702217 1.334554 9 1 0 -0.831080 -1.091973 0.840024 10 1 0 -1.351165 1.605176 -0.533201 11 1 0 -0.650388 1.448804 1.064446 12 1 0 0.629793 0.331061 -1.468708 13 1 0 2.965720 -1.380502 0.855944 14 1 0 2.133895 -1.478778 -0.765775 15 1 0 -3.079650 -0.056744 -0.930459 16 1 0 -2.926393 -1.717777 -0.191468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509255 0.000000 3 C 2.508470 1.316468 0.000000 4 C 3.588049 4.338478 4.822817 0.000000 5 C 2.534999 3.096475 3.700309 1.316299 0.000000 6 C 1.553318 2.536986 3.570404 2.501798 1.508436 7 H 1.086704 2.128499 3.206332 4.431746 3.452653 8 H 2.197153 1.077269 2.073074 4.871758 3.563558 9 H 2.835655 2.840155 3.192195 2.073613 1.075077 10 H 2.168756 3.458108 4.490681 2.621778 2.134629 11 H 2.161906 2.715197 3.892445 3.186992 2.136442 12 H 1.083616 2.141541 2.642792 3.511368 2.728988 13 H 3.488699 2.092011 1.073451 5.639869 4.495198 14 H 2.767737 2.092263 1.074467 4.726269 3.809985 15 H 3.901819 4.933158 5.542017 1.074810 2.094191 16 H 4.459424 5.007050 5.277821 1.073479 2.091231 6 7 8 9 10 6 C 0.000000 7 H 2.159312 0.000000 8 H 2.866800 2.516577 0.000000 9 H 2.197729 3.851008 3.254079 0.000000 10 H 1.084359 2.419091 3.804766 3.070968 0.000000 11 H 1.087163 2.515174 2.612220 2.557061 1.751575 12 H 2.166438 1.754464 3.075129 3.080490 2.534312 13 H 4.447600 4.105804 2.416187 3.807781 5.429502 14 H 3.865765 3.526668 3.042289 3.394007 4.659453 15 H 2.760194 4.556961 5.467366 3.043415 2.430524 16 H 3.483432 5.382802 5.557606 2.417838 3.693256 11 12 13 14 15 11 H 0.000000 12 H 3.050424 0.000000 13 H 4.596159 3.713490 0.000000 14 H 4.435389 2.456003 1.825257 0.000000 15 H 3.485345 3.768298 6.441278 5.406510 0.000000 16 H 4.096920 4.298318 5.993982 5.098378 1.824452 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 -0.659610 0.916468 0.482110 2 6 0 -1.696808 0.135368 -0.287275 3 6 0 -2.276275 -0.969502 0.132922 4 6 0 2.537815 -0.683583 0.181432 5 6 0 1.352498 -0.402227 -0.317070 6 6 0 0.702943 0.958099 -0.262548 7 1 0 -1.010073 1.936413 0.615578 8 1 0 -1.954839 0.539147 -1.252102 9 1 0 0.772736 -1.174266 -0.789958 10 1 0 1.362906 1.659570 0.235672 11 1 0 0.536047 1.325780 -1.271944 12 1 0 -0.515362 0.483022 1.464729 13 1 0 -3.007834 -1.485797 -0.459158 14 1 0 -2.044578 -1.401716 1.088948 15 1 0 3.142940 0.061339 0.665304 16 1 0 2.954682 -1.671233 0.125507 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080967 1.9300621 1.6595296 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 217.6628321878 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= 9.80D-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 0.000118 0.000016 0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723103. 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) = -231.692661206 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 -0.000034803 -0.000014013 0.000012605 2 6 0.000010589 0.000031863 0.000009959 3 6 0.000002858 0.000003076 -0.000014420 4 6 -0.000021614 0.000001547 0.000009964 5 6 -0.000005036 0.000010033 -0.000002091 6 6 0.000041077 -0.000000046 0.000004761 7 1 0.000004312 -0.000000642 0.000003317 8 1 0.000000493 -0.000007849 -0.000001943 9 1 0.000004570 0.000000836 -0.000005954 10 1 0.000004206 -0.000006000 -0.000006090 11 1 -0.000009184 0.000002533 0.000005645 12 1 0.000005476 -0.000005109 -0.000007389 13 1 -0.000003356 -0.000002571 -0.000000026 14 1 -0.000005996 -0.000003030 0.000002533 15 1 0.000006170 -0.000006945 -0.000007724 16 1 0.000000237 -0.000003684 -0.000003146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041077 RMS 0.000011313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029611 RMS 0.000008188 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.03D-07 DEPred=-2.16D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 5.70D-03 DXMaxT set to 4.08D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00210 0.00357 0.00638 0.01715 0.01795 Eigenvalues --- 0.03188 0.03192 0.03205 0.03516 0.04248 Eigenvalues --- 0.05041 0.05438 0.05521 0.09107 0.09285 Eigenvalues --- 0.12479 0.12795 0.15919 0.15999 0.16000 Eigenvalues --- 0.16005 0.16041 0.16191 0.20590 0.22029 Eigenvalues --- 0.22410 0.23506 0.27466 0.31546 0.31970 Eigenvalues --- 0.35217 0.35314 0.35500 0.35974 0.36329 Eigenvalues --- 0.36672 0.36679 0.36792 0.36813 0.36998 Eigenvalues --- 0.62815 0.64844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.14071483D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06318 -0.02430 -0.09424 0.04000 0.01535 Iteration 1 RMS(Cart)= 0.00026510 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 -0.00001 0.00001 -0.00003 -0.00002 2.85206 R2 2.93535 -0.00002 -0.00002 -0.00008 -0.00009 2.93525 R3 2.05357 0.00000 -0.00001 0.00001 0.00000 2.05358 R4 2.04774 0.00001 0.00001 0.00001 0.00003 2.04776 R5 2.48776 0.00000 0.00000 0.00000 0.00001 2.48777 R6 2.03574 -0.00001 0.00001 -0.00003 -0.00002 2.03572 R7 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.48744 0.00002 0.00003 -0.00002 0.00001 2.48745 R10 2.03110 0.00000 0.00005 -0.00006 -0.00001 2.03109 R11 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R12 2.85053 0.00000 0.00002 -0.00001 0.00002 2.85055 R13 2.03160 0.00000 0.00002 -0.00002 0.00000 2.03160 R14 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R15 2.05444 0.00001 0.00001 -0.00002 0.00000 2.05444 A1 1.95229 0.00002 0.00009 0.00008 0.00017 1.95246 A2 1.90363 -0.00001 -0.00002 -0.00005 -0.00007 1.90356 A3 1.92488 -0.00001 -0.00001 -0.00006 -0.00007 1.92481 A4 1.89296 0.00000 0.00001 -0.00001 0.00000 1.89296 A5 1.90569 0.00000 -0.00005 0.00004 -0.00001 1.90568 A6 1.88282 0.00000 -0.00002 0.00000 -0.00002 1.88280 A7 2.18234 -0.00003 -0.00006 -0.00010 -0.00016 2.18219 A8 2.01218 0.00002 0.00005 0.00008 0.00012 2.01230 A9 2.08865 0.00001 0.00001 0.00002 0.00003 2.08868 A10 2.12655 0.00000 0.00001 0.00002 0.00003 2.12658 A11 2.12550 0.00000 -0.00001 -0.00001 -0.00002 2.12547 A12 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A13 2.12861 0.00000 0.00004 -0.00002 0.00001 2.12863 A14 2.12541 0.00000 -0.00003 0.00002 -0.00001 2.12540 A15 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 A16 2.17346 0.00001 0.00004 0.00002 0.00006 2.17352 A17 2.09289 0.00000 -0.00001 -0.00002 -0.00003 2.09286 A18 2.01672 -0.00001 -0.00003 0.00000 -0.00003 2.01669 A19 1.95076 0.00001 0.00000 0.00004 0.00004 1.95080 A20 1.90810 -0.00001 -0.00011 0.00000 -0.00011 1.90799 A21 1.89601 0.00001 0.00011 0.00004 0.00015 1.89615 A22 1.91549 0.00000 -0.00005 -0.00001 -0.00006 1.91543 A23 1.91510 -0.00001 0.00006 -0.00009 -0.00003 1.91507 A24 1.87679 0.00000 -0.00001 0.00002 0.00001 1.87680 D1 2.04629 0.00000 -0.00012 -0.00026 -0.00038 2.04591 D2 -1.08967 0.00000 -0.00012 -0.00014 -0.00025 -1.08992 D3 -2.14293 0.00000 -0.00006 -0.00026 -0.00032 -2.14325 D4 1.00430 0.00000 -0.00006 -0.00013 -0.00020 1.00411 D5 -0.07821 -0.00001 -0.00011 -0.00032 -0.00043 -0.07864 D6 3.06902 -0.00001 -0.00010 -0.00020 -0.00030 3.06872 D7 -1.18128 0.00000 -0.00007 -0.00001 -0.00009 -1.18136 D8 2.97763 0.00000 0.00006 -0.00003 0.00003 2.97766 D9 0.93430 0.00000 0.00007 -0.00007 0.00000 0.93430 D10 3.00170 0.00000 -0.00011 0.00001 -0.00010 3.00160 D11 0.87742 0.00000 0.00003 -0.00001 0.00002 0.87744 D12 -1.16591 0.00000 0.00004 -0.00005 -0.00001 -1.16592 D13 0.95422 0.00000 -0.00007 -0.00001 -0.00007 0.95415 D14 -1.17006 0.00000 0.00007 -0.00002 0.00005 -1.17001 D15 3.06980 0.00000 0.00008 -0.00006 0.00002 3.06982 D16 -3.13908 0.00000 0.00000 0.00016 0.00015 -3.13893 D17 0.00591 0.00000 0.00001 -0.00013 -0.00012 0.00579 D18 -0.00335 0.00000 -0.00001 0.00003 0.00002 -0.00333 D19 -3.14154 -0.00001 0.00000 -0.00026 -0.00025 3.14139 D20 -0.01154 0.00001 0.00005 0.00014 0.00019 -0.01135 D21 -3.13617 0.00001 0.00012 0.00017 0.00029 -3.13588 D22 3.13181 0.00000 0.00007 -0.00025 -0.00019 3.13163 D23 0.00719 0.00000 0.00013 -0.00021 -0.00009 0.00710 D24 -2.10932 0.00001 0.00024 -0.00011 0.00014 -2.10919 D25 0.01069 0.00000 0.00007 -0.00009 -0.00002 0.01068 D26 2.06938 0.00000 0.00007 -0.00012 -0.00005 2.06933 D27 1.01597 0.00001 0.00018 -0.00014 0.00004 1.01601 D28 3.13599 0.00000 0.00001 -0.00012 -0.00011 3.13588 D29 -1.08851 -0.00001 0.00001 -0.00016 -0.00015 -1.08866 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.775442D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0735 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0748 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0735 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8581 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0701 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2875 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4586 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.188 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.8776 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0392 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2895 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.6705 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.8424 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.7819 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.3754 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.9605 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.7773 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.2621 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.53 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.9139 -DE/DX = 0.0 ! ! A18 A(6,5,9) 115.5496 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.7704 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.3263 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.6332 -DE/DX = 0.0 ! ! A22 A(5,6,10) 109.7495 -DE/DX = 0.0 ! ! A23 A(5,6,11) 109.7272 -DE/DX = 0.0 ! ! A24 A(10,6,11) 107.5323 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 117.2438 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -62.4333 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -122.7807 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.5422 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -4.4809 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 175.842 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -67.6822 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.6057 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 53.5314 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 171.9846 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 50.2725 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -66.8017 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 54.6728 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -67.0393 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 175.8865 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) -179.856 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) 0.3387 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) -0.1919 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 180.0028 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) -0.6612 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) -179.6891 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) 179.4398 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) 0.4118 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -120.8553 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) 0.6126 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 118.567 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) 58.2108 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 179.6787 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -62.3669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689294 0.870313 -0.530684 2 6 0 1.663709 0.192665 0.401602 3 6 0 2.282758 -0.942308 0.153201 4 6 0 -2.512309 -0.735799 -0.320356 5 6 0 -1.374222 -0.384393 0.239924 6 6 0 -0.730632 0.971688 0.090873 7 1 0 1.043450 1.875011 -0.745350 8 1 0 1.838255 0.702217 1.334554 9 1 0 -0.831080 -1.091973 0.840024 10 1 0 -1.351165 1.605176 -0.533201 11 1 0 -0.650388 1.448804 1.064446 12 1 0 0.629793 0.331061 -1.468708 13 1 0 2.965720 -1.380502 0.855944 14 1 0 2.133895 -1.478778 -0.765775 15 1 0 -3.079650 -0.056744 -0.930459 16 1 0 -2.926393 -1.717777 -0.191468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509255 0.000000 3 C 2.508470 1.316468 0.000000 4 C 3.588049 4.338478 4.822817 0.000000 5 C 2.534999 3.096475 3.700309 1.316299 0.000000 6 C 1.553318 2.536986 3.570404 2.501798 1.508436 7 H 1.086704 2.128499 3.206332 4.431746 3.452653 8 H 2.197153 1.077269 2.073074 4.871758 3.563558 9 H 2.835655 2.840155 3.192195 2.073613 1.075077 10 H 2.168756 3.458108 4.490681 2.621778 2.134629 11 H 2.161906 2.715197 3.892445 3.186992 2.136442 12 H 1.083616 2.141541 2.642792 3.511368 2.728988 13 H 3.488699 2.092011 1.073451 5.639869 4.495198 14 H 2.767737 2.092263 1.074467 4.726269 3.809985 15 H 3.901819 4.933158 5.542017 1.074810 2.094191 16 H 4.459424 5.007050 5.277821 1.073479 2.091231 6 7 8 9 10 6 C 0.000000 7 H 2.159312 0.000000 8 H 2.866800 2.516577 0.000000 9 H 2.197729 3.851008 3.254079 0.000000 10 H 1.084359 2.419091 3.804766 3.070968 0.000000 11 H 1.087163 2.515174 2.612220 2.557061 1.751575 12 H 2.166438 1.754464 3.075129 3.080490 2.534312 13 H 4.447600 4.105804 2.416187 3.807781 5.429502 14 H 3.865765 3.526668 3.042289 3.394007 4.659453 15 H 2.760194 4.556961 5.467366 3.043415 2.430524 16 H 3.483432 5.382802 5.557606 2.417838 3.693256 11 12 13 14 15 11 H 0.000000 12 H 3.050424 0.000000 13 H 4.596159 3.713490 0.000000 14 H 4.435389 2.456003 1.825257 0.000000 15 H 3.485345 3.768298 6.441278 5.406510 0.000000 16 H 4.096920 4.298318 5.993982 5.098378 1.824452 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 -0.659610 0.916468 0.482110 2 6 0 -1.696808 0.135368 -0.287275 3 6 0 -2.276275 -0.969502 0.132922 4 6 0 2.537815 -0.683583 0.181432 5 6 0 1.352498 -0.402227 -0.317070 6 6 0 0.702943 0.958099 -0.262548 7 1 0 -1.010073 1.936413 0.615578 8 1 0 -1.954839 0.539147 -1.252102 9 1 0 0.772736 -1.174266 -0.789958 10 1 0 1.362906 1.659570 0.235672 11 1 0 0.536047 1.325780 -1.271944 12 1 0 -0.515362 0.483022 1.464729 13 1 0 -3.007834 -1.485797 -0.459158 14 1 0 -2.044578 -1.401716 1.088948 15 1 0 3.142940 0.061339 0.665304 16 1 0 2.954682 -1.671233 0.125507 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080967 1.9300621 1.6595296 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59748 -0.54805 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46480 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29150 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33290 0.35809 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43548 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86675 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01302 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08674 1.10365 1.11576 1.11996 1.14076 Alpha virt. eigenvalues -- 1.17224 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40007 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53750 1.59656 1.63883 1.66021 Alpha virt. eigenvalues -- 1.73928 1.77059 2.01325 2.08159 2.33002 Alpha virt. eigenvalues -- 2.48419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455928 0.270150 -0.078863 0.000540 -0.090471 0.248894 2 C 0.270150 5.288862 0.542002 0.000198 -0.000169 -0.091491 3 C -0.078863 0.542002 5.195620 0.000054 0.000108 0.000615 4 C 0.000540 0.000198 0.000054 5.195736 0.544561 -0.080375 5 C -0.090471 -0.000169 0.000108 0.544561 5.290728 0.265654 6 C 0.248894 -0.091491 0.000615 -0.080375 0.265654 5.462605 7 H 0.386850 -0.048688 0.001056 -0.000026 0.004085 -0.044831 8 H -0.040648 0.397752 -0.041062 0.000000 0.000155 0.000035 9 H -0.001728 0.004261 0.001672 -0.038965 0.394988 -0.039524 10 H -0.037492 0.003524 -0.000048 0.001973 -0.050598 0.393973 11 H -0.048730 -0.001456 0.000180 0.000664 -0.048374 0.383737 12 H 0.388719 -0.048849 0.001850 0.000863 -0.000312 -0.041339 13 H 0.002578 -0.051583 0.395998 0.000000 0.000002 -0.000071 14 H -0.001785 -0.054376 0.399404 0.000004 0.000066 0.000001 15 H 0.000012 -0.000001 0.000000 0.399801 -0.054823 -0.001840 16 H -0.000070 0.000001 0.000000 0.396779 -0.051774 0.002671 7 8 9 10 11 12 1 C 0.386850 -0.040648 -0.001728 -0.037492 -0.048730 0.388719 2 C -0.048688 0.397752 0.004261 0.003524 -0.001456 -0.048849 3 C 0.001056 -0.041062 0.001672 -0.000048 0.000180 0.001850 4 C -0.000026 0.000000 -0.038965 0.001973 0.000664 0.000863 5 C 0.004085 0.000155 0.394988 -0.050598 -0.048374 -0.000312 6 C -0.044831 0.000035 -0.039524 0.393973 0.383737 -0.041339 7 H 0.503804 -0.000652 0.000020 -0.002190 -0.000457 -0.021917 8 H -0.000652 0.460437 0.000078 -0.000037 0.001982 0.002209 9 H 0.000020 0.000078 0.441856 0.002172 -0.000047 0.000339 10 H -0.002190 -0.000037 0.002172 0.491637 -0.023285 -0.000744 11 H -0.000457 0.001982 -0.000047 -0.023285 0.514287 0.003158 12 H -0.021917 0.002209 0.000339 -0.000744 0.003158 0.489415 13 H -0.000063 -0.002097 0.000035 0.000001 0.000000 0.000054 14 H 0.000055 0.002299 0.000050 0.000000 0.000006 0.002246 15 H -0.000001 0.000000 0.002189 0.002396 0.000083 0.000046 16 H 0.000001 0.000000 -0.001941 0.000058 -0.000066 -0.000011 13 14 15 16 1 C 0.002578 -0.001785 0.000012 -0.000070 2 C -0.051583 -0.054376 -0.000001 0.000001 3 C 0.395998 0.399404 0.000000 0.000000 4 C 0.000000 0.000004 0.399801 0.396779 5 C 0.000002 0.000066 -0.054823 -0.051774 6 C -0.000071 0.000001 -0.001840 0.002671 7 H -0.000063 0.000055 -0.000001 0.000001 8 H -0.002097 0.002299 0.000000 0.000000 9 H 0.000035 0.000050 0.002189 -0.001941 10 H 0.000001 0.000000 0.002396 0.000058 11 H 0.000000 0.000006 0.000083 -0.000066 12 H 0.000054 0.002246 0.000046 -0.000011 13 H 0.466342 -0.021369 0.000000 0.000000 14 H -0.021369 0.464954 0.000000 0.000000 15 H 0.000000 0.000000 0.472547 -0.021971 16 H 0.000000 0.000000 -0.021971 0.467843 Mulliken charges: 1 1 C -0.453885 2 C -0.210138 3 C -0.418589 4 C -0.421808 5 C -0.203825 6 C -0.458714 7 H 0.222955 8 H 0.219549 9 H 0.234544 10 H 0.218662 11 H 0.218318 12 H 0.224273 13 H 0.210171 14 H 0.208445 15 H 0.201564 16 H 0.208479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006657 2 C 0.009410 3 C 0.000027 4 C -0.011766 5 C 0.030719 6 C -0.021734 Electronic spatial extent (au): = 772.0604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2970 Z= -0.0518 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0485 YY= -37.4388 ZZ= -39.2180 XY= 0.8915 XZ= 2.0991 YZ= -0.1629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1467 YY= 1.4629 ZZ= -0.3162 XY= 0.8915 XZ= 2.0991 YZ= -0.1629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7533 YYY= -0.4702 ZZZ= -0.0856 XYY= 0.1332 XXY= -4.9294 XXZ= 1.0568 XZZ= -4.0107 YZZ= 0.8143 YYZ= 0.1325 XYZ= 1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8709 YYYY= -212.8774 ZZZZ= -90.0060 XXXY= 11.2439 XXXZ= 30.2658 YYYX= -2.8102 YYYZ= 1.4252 ZZZX= 2.5738 ZZZY= -2.9700 XXYY= -148.5350 XXZZ= -145.8794 YYZZ= -50.9588 XXYZ= 1.2977 YYXZ= -0.0223 ZZXY= 3.3581 N-N= 2.176628321878D+02 E-N=-9.735423813452D+02 KE= 2.312809799799D+02 1\1\GINC-CX1-29-9-4\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\30-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,0.689293677 2,0.8703131557,-0.5306836768\C,1.6637091147,0.1926647078,0.4016022456\ C,2.2827577391,-0.9423080353,0.1532014787\C,-2.5123088734,-0.735799215 1,-0.3203560923\C,-1.3742216419,-0.3843932688,0.2399243304\C,-0.730632 1216,0.9716880124,0.0908725844\H,1.0434501275,1.875011083,-0.745349834 \H,1.8382552891,0.7022167526,1.3345538554\H,-0.8310800228,-1.091972696 1,0.8400235214\H,-1.351164892,1.6051756928,-0.5332010784\H,-0.65038785 14,1.4488040756,1.0644459037\H,0.6297931779,0.3310607458,-1.4687083712 \H,2.9657200044,-1.3805016826,0.8559436506\H,2.1338945861,-1.478778029 2,-0.7657752506\H,-3.0796496419,-0.0567435933,-0.9304587319\H,-2.92639 26712,-1.7177767053,-0.1914675351\\Version=ES64L-G09RevD.01\State=1-A\ HF=-231.6926612\RMSD=5.337e-09\RMSF=1.131e-05\Dipole=0.0598315,0.11928 36,0.0125527\Quadrupole=-1.0984468,1.0830218,0.015425,-0.5176456,1.553 2082,-0.0420284\PG=C01 [X(C6H10)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 36.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 30 18:48:56 2013.