Entering Link 1 = C:\G09W\l1.exe PID= 3168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 23-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Opt reactan ts\Gauche\react gauche 5.chk -------------------------------- # 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=3/1; 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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.35651 3.00511 -0.96868 C 1.05551 2.48123 0.42043 C 0.5742 1.02194 0.51255 C 1.63184 -0.04866 0.33963 C 1.97387 -0.9748 1.20948 C 1.27947 2.34076 -2.10184 H 1.64449 4.04278 -0.99251 H 0.28269 3.11728 0.84603 H 1.93196 2.61254 1.04899 H -0.22096 0.85792 -0.20947 H 0.1246 0.87779 1.49236 H 2.12291 -0.02838 -0.61886 H 2.72732 -1.70362 0.97783 H 1.53635 -1.03903 2.18596 H 1.49644 2.8153 -3.04007 H 1.01589 1.30263 -2.14531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 estimate D2E/DX2 ! ! R2 R(1,6) 1.3158 estimate D2E/DX2 ! ! R3 R(1,7) 1.0772 estimate D2E/DX2 ! ! R4 R(2,3) 1.5394 estimate D2E/DX2 ! ! R5 R(2,8) 1.0876 estimate D2E/DX2 ! ! R6 R(2,9) 1.0865 estimate D2E/DX2 ! ! R7 R(3,4) 1.5148 estimate D2E/DX2 ! ! R8 R(3,10) 1.0865 estimate D2E/DX2 ! ! R9 R(3,11) 1.0876 estimate D2E/DX2 ! ! R10 R(4,5) 1.3158 estimate D2E/DX2 ! ! R11 R(4,12) 1.0772 estimate D2E/DX2 ! ! R12 R(5,13) 1.0736 estimate D2E/DX2 ! ! R13 R(5,14) 1.0719 estimate D2E/DX2 ! ! R14 R(6,15) 1.0736 estimate D2E/DX2 ! ! R15 R(6,16) 1.0719 estimate D2E/DX2 ! ! A1 A(2,1,6) 127.1189 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.9899 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.8812 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.4139 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.3244 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.1729 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.9869 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4004 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.0284 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.4139 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4004 estimate D2E/DX2 ! ! A12 A(2,3,11) 107.9869 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.1729 estimate D2E/DX2 ! ! A14 A(4,3,11) 107.3244 estimate D2E/DX2 ! ! A15 A(10,3,11) 106.0284 estimate D2E/DX2 ! ! A16 A(3,4,5) 127.1189 estimate D2E/DX2 ! ! A17 A(3,4,12) 113.9899 estimate D2E/DX2 ! ! A18 A(5,4,12) 118.8812 estimate D2E/DX2 ! ! A19 A(4,5,13) 121.1726 estimate D2E/DX2 ! ! A20 A(4,5,14) 122.5671 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.2529 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.1726 estimate D2E/DX2 ! ! A23 A(1,6,16) 122.5671 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2529 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.6027 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -122.675 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 122.8257 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 177.2224 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 56.1501 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -58.3492 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 178.6904 estimate D2E/DX2 ! ! D8 D(2,1,6,16) -2.3361 estimate D2E/DX2 ! ! D9 D(7,1,6,15) -0.0837 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 178.8898 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 75.7908 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -48.5212 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -163.4893 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -163.4892 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 72.1987 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -42.7693 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -48.5211 estimate D2E/DX2 ! ! D18 D(9,2,3,10) -172.8332 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 72.1987 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 120.0 estimate D2E/DX2 ! ! D21 D(2,3,4,12) -61.1749 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -115.5716 estimate D2E/DX2 ! ! D23 D(10,3,4,12) 63.2535 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -1.0723 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 177.7528 estimate D2E/DX2 ! ! D26 D(3,4,5,13) 178.6905 estimate D2E/DX2 ! ! D27 D(3,4,5,14) -2.3361 estimate D2E/DX2 ! ! D28 D(12,4,5,13) -0.0837 estimate D2E/DX2 ! ! D29 D(12,4,5,14) 178.8897 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 1.356514 3.005113 -0.968681 2 6 0 1.055508 2.481227 0.420428 3 6 0 0.574204 1.021941 0.512547 4 6 0 1.631841 -0.048660 0.339626 5 6 0 1.973866 -0.974799 1.209478 6 6 0 1.279474 2.340758 -2.101843 7 1 0 1.644490 4.042783 -0.992512 8 1 0 0.282686 3.117281 0.846034 9 1 0 1.931957 2.612543 1.048994 10 1 0 -0.220959 0.857917 -0.209474 11 1 0 0.124599 0.877788 1.492360 12 1 0 2.122911 -0.028382 -0.618860 13 1 0 2.727321 -1.703622 0.977828 14 1 0 1.536351 -1.039029 2.185963 15 1 0 1.496442 2.815296 -3.040074 16 1 0 1.015891 1.302633 -2.145307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514822 0.000000 3 C 2.595962 1.539369 0.000000 4 C 3.333617 2.595962 1.514822 0.000000 5 C 4.578777 3.661980 2.536088 1.315811 0.000000 6 C 1.315811 2.536087 3.011929 3.434275 4.737082 7 H 1.077152 2.186723 3.540650 4.302866 5.489388 8 H 2.111606 1.087639 2.141646 3.478484 4.442668 9 H 2.134540 1.086509 2.159000 2.770428 3.591174 10 H 2.770428 2.159000 1.086509 2.134540 3.192104 11 H 3.478484 2.141646 1.087639 2.111606 2.632848 12 H 3.148306 2.918494 2.186723 1.077152 2.064156 13 H 5.276381 4.540773 3.504440 2.084773 1.073564 14 H 5.132174 3.967434 2.823765 2.097358 1.071946 15 H 2.084773 3.504440 4.085066 4.432037 5.714144 16 H 2.097358 2.823765 2.708886 2.894871 4.166412 6 7 8 9 10 6 C 0.000000 7 H 2.064156 0.000000 8 H 3.207266 2.468059 0.000000 9 H 3.229144 2.509178 1.736677 0.000000 10 H 2.833933 3.773119 2.544108 3.049181 0.000000 11 H 4.048742 4.301378 2.336249 2.544108 1.736677 12 H 2.919494 4.116174 3.927791 3.129327 2.539065 13 H 5.285607 6.170571 5.406914 4.389413 4.082098 14 H 5.465732 5.994933 4.543347 3.844890 3.524864 15 H 1.073564 2.391893 4.082430 4.117191 3.846179 16 H 1.071946 3.038502 3.574726 3.571918 2.339876 11 12 13 14 15 11 H 0.000000 12 H 3.044938 0.000000 13 H 3.701700 2.391893 0.000000 14 H 2.479580 3.038502 1.822001 0.000000 15 H 5.116527 3.786984 6.170836 6.493757 0.000000 16 H 3.769286 2.308058 4.660529 4.951178 1.822001 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 -1.885263 0.140970 -0.337106 2 6 0 -0.704851 1.082082 -0.212125 3 6 0 0.484312 0.581307 0.627381 4 6 0 1.379867 -0.453187 -0.022610 5 6 0 2.667226 -0.344660 -0.272183 6 6 0 -1.993346 -1.068792 0.169010 7 1 0 -2.713382 0.548489 -0.892447 8 1 0 -1.070369 2.002012 0.238524 9 1 0 -0.357082 1.352154 -1.205413 10 1 0 0.119501 0.193037 1.574303 11 1 0 1.106128 1.438909 0.874005 12 1 0 0.875945 -1.370340 -0.277857 13 1 0 3.216138 -1.150732 -0.721051 14 1 0 3.223273 0.546549 -0.058576 15 1 0 -2.887611 -1.648143 0.037933 16 1 0 -1.200212 -1.538250 0.716383 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4898092 1.9187947 1.6751068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2506166636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687654540 A.U. after 12 cycles Convg = 0.3406D-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 -- -11.17524 -11.17138 -11.17082 -11.16802 -11.15689 Alpha occ. eigenvalues -- -11.15644 -1.09895 -1.04904 -0.97771 -0.88014 Alpha occ. eigenvalues -- -0.76288 -0.73769 -0.66444 -0.62902 -0.60633 Alpha occ. eigenvalues -- -0.59803 -0.55058 -0.52840 -0.50513 -0.47567 Alpha occ. eigenvalues -- -0.45970 -0.36390 -0.35977 Alpha virt. eigenvalues -- 0.18996 0.19312 0.27282 0.28900 0.31356 Alpha virt. eigenvalues -- 0.32441 0.33477 0.34795 0.35980 0.38115 Alpha virt. eigenvalues -- 0.38717 0.41610 0.42826 0.51244 0.52284 Alpha virt. eigenvalues -- 0.59889 0.62649 0.84127 0.92289 0.92910 Alpha virt. eigenvalues -- 0.97229 0.98518 1.00387 1.04051 1.05875 Alpha virt. eigenvalues -- 1.07402 1.10292 1.11195 1.12299 1.13469 Alpha virt. eigenvalues -- 1.18635 1.20910 1.28960 1.33422 1.34011 Alpha virt. eigenvalues -- 1.37450 1.38301 1.39174 1.41282 1.43117 Alpha virt. eigenvalues -- 1.44761 1.46474 1.60557 1.64919 1.66592 Alpha virt. eigenvalues -- 1.74284 1.75704 1.99555 2.05103 2.28682 Alpha virt. eigenvalues -- 2.56642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251064 0.267695 -0.071998 0.003312 0.000056 0.545408 2 C 0.267695 5.441893 0.250563 -0.075987 0.000494 -0.069723 3 C -0.071998 0.250563 5.437435 0.267904 -0.070521 -0.003370 4 C 0.003312 -0.075987 0.267904 5.270855 0.548919 -0.001413 5 C 0.000056 0.000494 -0.070521 0.548919 5.192627 0.000085 6 C 0.545408 -0.069723 -0.003370 -0.001413 0.000085 5.210665 7 H 0.403214 -0.041447 0.002226 -0.000060 0.000000 -0.044532 8 H -0.051919 0.386576 -0.041554 0.003598 -0.000016 0.001061 9 H -0.046502 0.379902 -0.040750 -0.001341 0.000594 0.000862 10 H -0.001570 -0.047912 0.385461 -0.048728 0.000307 0.001499 11 H 0.003264 -0.041708 0.394295 -0.055177 0.001368 -0.000046 12 H 0.001212 -0.000342 -0.042375 0.397212 -0.043055 0.000637 13 H 0.000001 -0.000058 0.002496 -0.052622 0.397460 0.000000 14 H 0.000001 0.000011 -0.001354 -0.053558 0.397841 -0.000001 15 H -0.051182 0.002495 0.000020 0.000004 0.000000 0.397732 16 H -0.051876 -0.002690 -0.000540 -0.000323 0.000043 0.398417 7 8 9 10 11 12 1 C 0.403214 -0.051919 -0.046502 -0.001570 0.003264 0.001212 2 C -0.041447 0.386576 0.379902 -0.047912 -0.041708 -0.000342 3 C 0.002226 -0.041554 -0.040750 0.385461 0.394295 -0.042375 4 C -0.000060 0.003598 -0.001341 -0.048728 -0.055177 0.397212 5 C 0.000000 -0.000016 0.000594 0.000307 0.001368 -0.043055 6 C -0.044532 0.001061 0.000862 0.001499 -0.000046 0.000637 7 H 0.461680 -0.000851 -0.000410 0.000021 -0.000030 0.000000 8 H -0.000851 0.510093 -0.027842 -0.000801 -0.003699 -0.000014 9 H -0.000410 -0.027842 0.502207 0.003309 -0.000205 0.000080 10 H 0.000021 -0.000801 0.003309 0.505230 -0.024366 -0.000842 11 H -0.000030 -0.003699 -0.000205 -0.024366 0.501656 0.002482 12 H 0.000000 -0.000014 0.000080 -0.000842 0.002482 0.458036 13 H 0.000000 0.000000 -0.000008 -0.000062 0.000052 -0.002251 14 H 0.000000 -0.000002 0.000040 0.000051 0.002456 0.002343 15 H -0.002682 -0.000057 -0.000049 -0.000030 0.000000 0.000028 16 H 0.002276 0.000009 0.000076 0.000825 0.000046 0.001131 13 14 15 16 1 C 0.000001 0.000001 -0.051182 -0.051876 2 C -0.000058 0.000011 0.002495 -0.002690 3 C 0.002496 -0.001354 0.000020 -0.000540 4 C -0.052622 -0.053558 0.000004 -0.000323 5 C 0.397460 0.397841 0.000000 0.000043 6 C 0.000000 -0.000001 0.397732 0.398417 7 H 0.000000 0.000000 -0.002682 0.002276 8 H 0.000000 -0.000002 -0.000057 0.000009 9 H -0.000008 0.000040 -0.000049 0.000076 10 H -0.000062 0.000051 -0.000030 0.000825 11 H 0.000052 0.002456 0.000000 0.000046 12 H -0.002251 0.002343 0.000028 0.001131 13 H 0.465698 -0.021810 0.000000 -0.000002 14 H -0.021810 0.470295 0.000000 0.000000 15 H 0.000000 0.000000 0.463303 -0.021782 16 H -0.000002 0.000000 -0.021782 0.466417 Mulliken atomic charges: 1 1 C -0.200180 2 C -0.449762 3 C -0.467937 4 C -0.202595 5 C -0.426200 6 C -0.437282 7 H 0.220596 8 H 0.225418 9 H 0.230038 10 H 0.227608 11 H 0.219611 12 H 0.225718 13 H 0.211107 14 H 0.203687 15 H 0.212201 16 H 0.207973 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020416 2 C 0.005694 3 C -0.020718 4 C 0.023123 5 C -0.011407 6 C -0.017108 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 765.6734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2019 Y= 0.4005 Z= -0.0215 Tot= 0.4490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0882 YY= -37.1190 ZZ= -41.0274 XY= 0.2802 XZ= 0.5031 YZ= -0.1549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6567 YY= 1.6259 ZZ= -2.2825 XY= 0.2802 XZ= 0.5031 YZ= -0.1549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2407 YYY= -0.2911 ZZZ= 0.8522 XYY= -0.8545 XXY= 0.0456 XXZ= -6.8012 XZZ= -1.0251 YZZ= 1.3892 YYZ= 0.3819 XYZ= 3.8418 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.8223 YYYY= -201.0194 ZZZZ= -91.6746 XXXY= 8.7699 XXXZ= 3.5826 YYYX= 1.6769 YYYZ= 1.3072 ZZZX= 1.9453 ZZZY= -2.0115 XXYY= -149.6145 XXZZ= -152.9688 YYZZ= -49.6609 XXYZ= 4.7824 YYXZ= -3.5420 ZZXY= -2.2747 N-N= 2.182506166636D+02 E-N=-9.746507127033D+02 KE= 2.312665322791D+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 0.000314240 -0.000313512 0.001178488 2 6 0.003378681 0.000975787 -0.001257426 3 6 -0.007465775 -0.010796488 0.012112143 4 6 0.004254031 0.007212450 -0.012467699 5 6 -0.000472727 0.003391775 0.000897589 6 6 0.001342071 0.000002779 -0.000192200 7 1 0.000100239 -0.000241272 -0.000194732 8 1 -0.000280278 -0.000195082 -0.000203465 9 1 0.000605729 -0.000643838 -0.000495032 10 1 0.001030285 0.000917518 -0.001100507 11 1 -0.000414799 0.001719663 -0.000568931 12 1 0.001546350 -0.001763349 0.001515824 13 1 -0.000124764 0.000105915 0.000280831 14 1 -0.002164202 -0.000277841 0.001477382 15 1 0.000007082 -0.000425811 0.000055383 16 1 -0.001656163 0.000331305 -0.001037649 ------------------------------------------------------------------- Cartesian Forces: Max 0.012467699 RMS 0.003539336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012736851 RMS 0.002645814 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. Eigenvalues --- 0.00245 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03621 Eigenvalues --- 0.03621 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13230 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28575 0.30871 0.30871 Eigenvalues --- 0.35087 0.35087 0.35219 0.35219 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36985 0.36985 Eigenvalues --- 0.62987 0.629871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.06196757D-03 EMin= 2.45177618D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08324576 RMS(Int)= 0.00366714 Iteration 2 RMS(Cart)= 0.00458014 RMS(Int)= 0.00022918 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00022909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86260 -0.00003 0.00000 -0.00009 -0.00009 2.86251 R2 2.48652 0.00108 0.00000 0.00170 0.00170 2.48822 R3 2.03552 -0.00020 0.00000 -0.00055 -0.00055 2.03497 R4 2.90898 0.00084 0.00000 0.00290 0.00290 2.91188 R5 2.05534 0.00001 0.00000 0.00002 0.00002 2.05536 R6 2.05321 0.00012 0.00000 0.00035 0.00035 2.05356 R7 2.86260 -0.00306 0.00000 -0.00981 -0.00981 2.85279 R8 2.05321 -0.00016 0.00000 -0.00045 -0.00045 2.05275 R9 2.05534 -0.00057 0.00000 -0.00161 -0.00161 2.05373 R10 2.48652 -0.00123 0.00000 -0.00194 -0.00194 2.48458 R11 2.03552 -0.00068 0.00000 -0.00185 -0.00185 2.03368 R12 2.02874 -0.00022 0.00000 -0.00059 -0.00059 2.02815 R13 2.02569 0.00225 0.00000 0.00602 0.00602 2.03171 R14 2.02874 -0.00024 0.00000 -0.00063 -0.00063 2.02811 R15 2.02569 0.00013 0.00000 0.00034 0.00034 2.02603 A1 2.21864 0.00125 0.00000 0.00560 0.00559 2.22423 A2 1.98950 -0.00039 0.00000 -0.00138 -0.00138 1.98812 A3 2.07487 -0.00086 0.00000 -0.00431 -0.00431 2.07056 A4 2.03181 0.00011 0.00000 -0.00103 -0.00111 2.03069 A5 1.87316 -0.00010 0.00000 0.00565 0.00561 1.87878 A6 1.90543 0.00002 0.00000 -0.00713 -0.00724 1.89819 A7 1.88473 0.00063 0.00000 0.01053 0.01053 1.89526 A8 1.90940 -0.00101 0.00000 -0.01359 -0.01365 1.89575 A9 1.85055 0.00043 0.00000 0.00719 0.00725 1.85780 A10 2.03181 -0.01274 0.00000 -0.06298 -0.06327 1.96854 A11 1.90940 0.00268 0.00000 -0.00229 -0.00295 1.90644 A12 1.88473 0.00260 0.00000 0.01307 0.01364 1.89837 A13 1.90543 0.00418 0.00000 0.00850 0.00732 1.91274 A14 1.87316 0.00523 0.00000 0.03434 0.03443 1.90760 A15 1.85055 -0.00103 0.00000 0.01719 0.01683 1.86738 A16 2.21864 -0.01093 0.00000 -0.04887 -0.04900 2.16964 A17 1.98950 0.00818 0.00000 0.04128 0.04115 2.03065 A18 2.07487 0.00276 0.00000 0.00811 0.00798 2.08285 A19 2.11486 0.00079 0.00000 0.00494 0.00484 2.11971 A20 2.13920 -0.00111 0.00000 -0.00669 -0.00679 2.13241 A21 2.02900 0.00033 0.00000 0.00214 0.00204 2.03104 A22 2.11486 -0.00014 0.00000 -0.00071 -0.00093 2.11393 A23 2.13920 0.00099 0.00000 0.00621 0.00599 2.14519 A24 2.02900 -0.00083 0.00000 -0.00491 -0.00513 2.02387 D1 -0.02797 0.00148 0.00000 0.10133 0.10132 0.07335 D2 -2.14108 0.00068 0.00000 0.08399 0.08399 -2.05710 D3 2.14371 0.00022 0.00000 0.07619 0.07620 2.21992 D4 3.09311 0.00138 0.00000 0.09606 0.09605 -3.09402 D5 0.98000 0.00057 0.00000 0.07872 0.07871 1.05872 D6 -1.01839 0.00011 0.00000 0.07092 0.07093 -0.94745 D7 3.11874 0.00005 0.00000 0.00017 0.00017 3.11891 D8 -0.04077 0.00146 0.00000 0.04035 0.04035 -0.00042 D9 -0.00146 0.00015 0.00000 0.00563 0.00563 0.00417 D10 3.12222 0.00156 0.00000 0.04581 0.04581 -3.11516 D11 1.32280 -0.00091 0.00000 0.00235 0.00258 1.32538 D12 -0.84685 0.00093 0.00000 0.04098 0.04075 -0.80610 D13 -2.85343 -0.00066 0.00000 0.01481 0.01485 -2.83858 D14 -2.85343 -0.00049 0.00000 0.01714 0.01738 -2.83604 D15 1.26011 0.00135 0.00000 0.05577 0.05555 1.31565 D16 -0.74647 -0.00024 0.00000 0.02960 0.02965 -0.71682 D17 -0.84685 -0.00017 0.00000 0.02422 0.02440 -0.82245 D18 -3.01651 0.00167 0.00000 0.06285 0.06257 -2.95394 D19 1.26011 0.00008 0.00000 0.03669 0.03667 1.29677 D20 2.09440 0.00037 0.00000 0.01837 0.01798 2.11237 D21 -1.06770 0.00096 0.00000 0.04916 0.04895 -1.01875 D22 -2.01711 -0.00220 0.00000 -0.02558 -0.02577 -2.04287 D23 1.10398 -0.00161 0.00000 0.00521 0.00521 1.10919 D24 -0.01872 0.00143 0.00000 0.01681 0.01711 -0.00161 D25 3.10237 0.00202 0.00000 0.04760 0.04808 -3.13273 D26 3.11874 0.00040 0.00000 0.01829 0.01815 3.13689 D27 -0.04077 0.00133 0.00000 0.04487 0.04474 0.00396 D28 -0.00146 -0.00026 0.00000 -0.01414 -0.01400 -0.01546 D29 3.12222 0.00068 0.00000 0.01245 0.01258 3.13479 Item Value Threshold Converged? Maximum Force 0.012737 0.000450 NO RMS Force 0.002646 0.000300 NO Maximum Displacement 0.383469 0.001800 NO RMS Displacement 0.084036 0.001200 NO Predicted change in Energy=-1.646029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388572 2.970527 -0.961277 2 6 0 1.062827 2.446951 0.422306 3 6 0 0.559581 0.992743 0.502309 4 6 0 1.666735 -0.019345 0.332386 5 6 0 1.981826 -0.930259 1.226595 6 6 0 1.219593 2.352173 -2.111412 7 1 0 1.780171 3.973644 -0.967332 8 1 0 0.306523 3.099742 0.852242 9 1 0 1.945145 2.543728 1.049246 10 1 0 -0.198858 0.834200 -0.259015 11 1 0 0.079346 0.841407 1.465419 12 1 0 2.226401 0.034533 -0.585232 13 1 0 2.776440 -1.631203 1.055909 14 1 0 1.457566 -1.020898 2.160858 15 1 0 1.468260 2.829835 -3.039756 16 1 0 0.812968 1.363011 -2.186741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514775 0.000000 3 C 2.596332 1.540902 0.000000 4 C 3.269598 2.540750 1.509631 0.000000 5 C 4.511637 3.591238 2.499061 1.314784 0.000000 6 C 1.316710 2.540332 3.019140 3.434557 4.743169 7 H 1.076862 2.185514 3.540545 4.200726 5.376081 8 H 2.115745 1.087647 2.150800 3.442257 4.380376 9 H 2.129350 1.086695 2.150462 2.675957 3.478705 10 H 2.752635 2.158011 1.086269 2.135119 3.174231 11 H 3.483687 2.152461 1.086788 2.131774 2.610607 12 H 3.076268 2.861608 2.208891 1.076175 2.067210 13 H 5.212594 4.468698 3.479371 2.086388 1.073250 14 H 5.067934 3.899277 2.758969 2.095273 1.075133 15 H 2.084759 3.506687 4.092289 4.419114 5.709974 16 H 2.101711 2.836280 2.726224 2.997637 4.275065 6 7 8 9 10 6 C 0.000000 7 H 2.062119 0.000000 8 H 3.189953 2.499239 0.000000 9 H 3.248519 2.477592 1.741564 0.000000 10 H 2.783454 3.778145 2.573516 3.038221 0.000000 11 H 4.046764 4.315321 2.351100 2.559747 1.746747 12 H 2.952006 3.982678 3.892014 3.007771 2.574445 13 H 5.321934 6.041554 5.340769 4.256894 4.081622 14 H 5.448534 5.902127 4.474042 3.765631 3.470002 15 H 1.073228 2.387578 4.070642 4.126647 3.807146 16 H 1.072129 3.039383 3.536685 3.625953 2.240438 11 12 13 14 15 11 H 0.000000 12 H 3.076696 0.000000 13 H 3.681822 2.402200 0.000000 14 H 2.418947 3.040732 1.825599 0.000000 15 H 5.116594 3.796469 6.195698 6.471062 0.000000 16 H 3.761456 2.515447 4.830664 5.000014 1.818960 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 -1.844413 0.153225 -0.376233 2 6 0 -0.656284 1.077578 -0.207516 3 6 0 0.502100 0.550825 0.661424 4 6 0 1.347431 -0.476837 -0.051535 5 6 0 2.637651 -0.351723 -0.271386 6 6 0 -2.035308 -1.017476 0.195383 7 1 0 -2.609698 0.540490 -1.027382 8 1 0 -1.020138 2.006479 0.225761 9 1 0 -0.266429 1.328523 -1.190341 10 1 0 0.098286 0.120896 1.573606 11 1 0 1.127956 1.389262 0.955424 12 1 0 0.835772 -1.356542 -0.401503 13 1 0 3.195530 -1.114392 -0.780279 14 1 0 3.192722 0.510204 0.052481 15 1 0 -2.930711 -1.581929 0.017997 16 1 0 -1.330348 -1.456535 0.873408 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5489981 1.9338320 1.7097118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9601487483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689293407 A.U. after 12 cycles Convg = 0.9210D-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 -0.000044892 -0.000696980 -0.000087064 2 6 0.000536032 0.002105218 0.000790333 3 6 -0.002496399 -0.002559254 -0.000837023 4 6 0.000782984 0.001243631 -0.001254425 5 6 0.000446943 -0.001951588 0.001054427 6 6 -0.001418949 0.000922307 0.000341473 7 1 0.001058740 -0.000359185 0.000035288 8 1 0.000080343 0.000506374 -0.000171711 9 1 -0.000236649 0.000440368 -0.000042110 10 1 -0.000508531 0.000462244 0.000761093 11 1 0.001351580 -0.000100642 -0.001256735 12 1 -0.000920130 0.000721835 0.000414462 13 1 0.000435765 -0.000075289 0.000744254 14 1 0.000040331 0.000074987 -0.000362998 15 1 0.000253793 -0.000071020 -0.000080833 16 1 0.000639041 -0.000663007 -0.000048433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559254 RMS 0.000921651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002549961 RMS 0.000727792 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 Update second derivatives using D2CorX and points 1 2 DE= -1.64D-03 DEPred=-1.65D-03 R= 9.96D-01 SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4163D-01 Trust test= 9.96D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00567 0.00570 0.01642 0.01685 Eigenvalues --- 0.03155 0.03203 0.03203 0.03376 0.03578 Eigenvalues --- 0.04119 0.05262 0.05327 0.09310 0.09936 Eigenvalues --- 0.12850 0.13184 0.15746 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16323 0.18965 0.21998 Eigenvalues --- 0.22001 0.23346 0.28885 0.30864 0.31054 Eigenvalues --- 0.35087 0.35193 0.35219 0.35248 0.36334 Eigenvalues --- 0.36347 0.36783 0.36791 0.36976 0.37100 Eigenvalues --- 0.62974 0.635461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.86680945D-04 EMin= 2.57957770D-03 Quartic linear search produced a step of 0.05523. Iteration 1 RMS(Cart)= 0.05954748 RMS(Int)= 0.00106698 Iteration 2 RMS(Cart)= 0.00144325 RMS(Int)= 0.00003440 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86251 -0.00034 0.00000 -0.00117 -0.00118 2.86133 R2 2.48822 -0.00021 0.00009 -0.00016 -0.00007 2.48816 R3 2.03497 0.00005 -0.00003 0.00009 0.00006 2.03503 R4 2.91188 0.00231 0.00016 0.00881 0.00897 2.92086 R5 2.05536 0.00018 0.00000 0.00054 0.00054 2.05590 R6 2.05356 -0.00018 0.00002 -0.00049 -0.00047 2.05308 R7 2.85279 0.00050 -0.00054 0.00064 0.00010 2.85289 R8 2.05275 -0.00025 -0.00003 -0.00078 -0.00081 2.05194 R9 2.05373 -0.00170 -0.00009 -0.00527 -0.00536 2.04838 R10 2.48458 0.00255 -0.00011 0.00406 0.00395 2.48853 R11 2.03368 -0.00080 -0.00010 -0.00251 -0.00261 2.03107 R12 2.02815 0.00025 -0.00003 0.00066 0.00063 2.02878 R13 2.03171 -0.00034 0.00033 -0.00032 0.00001 2.03172 R14 2.02811 0.00010 -0.00004 0.00021 0.00017 2.02828 R15 2.02603 0.00037 0.00002 0.00110 0.00112 2.02715 A1 2.22423 -0.00020 0.00031 -0.00026 0.00001 2.22424 A2 1.98812 0.00015 -0.00008 0.00075 0.00064 1.98875 A3 2.07056 0.00006 -0.00024 -0.00012 -0.00040 2.07016 A4 2.03069 -0.00175 -0.00006 -0.00884 -0.00895 2.02174 A5 1.87878 0.00038 0.00031 0.00497 0.00531 1.88409 A6 1.89819 0.00022 -0.00040 -0.00593 -0.00640 1.89178 A7 1.89526 0.00110 0.00058 0.01254 0.01313 1.90839 A8 1.89575 0.00052 -0.00075 -0.00198 -0.00283 1.89292 A9 1.85780 -0.00039 0.00040 0.00002 0.00043 1.85823 A10 1.96854 -0.00216 -0.00349 -0.01786 -0.02138 1.94715 A11 1.90644 0.00039 -0.00016 0.00310 0.00295 1.90939 A12 1.89837 0.00077 0.00075 0.00248 0.00321 1.90158 A13 1.91274 0.00122 0.00040 0.01128 0.01161 1.92436 A14 1.90760 0.00021 0.00190 -0.00051 0.00133 1.90893 A15 1.86738 -0.00034 0.00093 0.00245 0.00332 1.87070 A16 2.16964 0.00041 -0.00271 -0.00337 -0.00611 2.16353 A17 2.03065 -0.00117 0.00227 -0.00296 -0.00073 2.02991 A18 2.08285 0.00076 0.00044 0.00621 0.00660 2.08945 A19 2.11971 0.00093 0.00027 0.00663 0.00688 2.12659 A20 2.13241 -0.00059 -0.00037 -0.00460 -0.00499 2.12742 A21 2.03104 -0.00033 0.00011 -0.00196 -0.00186 2.02918 A22 2.11393 -0.00002 -0.00005 -0.00009 -0.00023 2.11370 A23 2.14519 0.00010 0.00033 0.00142 0.00166 2.14685 A24 2.02387 -0.00007 -0.00028 -0.00087 -0.00124 2.02263 D1 0.07335 0.00044 0.00560 0.05083 0.05639 0.12975 D2 -2.05710 -0.00011 0.00464 0.03657 0.04120 -2.01590 D3 2.21992 0.00003 0.00421 0.03696 0.04120 2.26112 D4 -3.09402 0.00073 0.00531 0.06842 0.07370 -3.02032 D5 1.05872 0.00018 0.00435 0.05416 0.05851 1.11723 D6 -0.94745 0.00033 0.00392 0.05456 0.05851 -0.88895 D7 3.11891 0.00038 0.00001 0.01670 0.01671 3.13562 D8 -0.00042 -0.00056 0.00223 -0.00973 -0.00750 -0.00792 D9 0.00417 0.00007 0.00031 -0.00164 -0.00132 0.00284 D10 -3.11516 -0.00087 0.00253 -0.02807 -0.02553 -3.14069 D11 1.32538 -0.00013 0.00014 -0.08303 -0.08286 1.24252 D12 -0.80610 -0.00050 0.00225 -0.08760 -0.08535 -0.89146 D13 -2.83858 -0.00074 0.00082 -0.09363 -0.09279 -2.93137 D14 -2.83604 0.00002 0.00096 -0.07278 -0.07182 -2.90786 D15 1.31565 -0.00035 0.00307 -0.07735 -0.07431 1.24135 D16 -0.71682 -0.00059 0.00164 -0.08339 -0.08175 -0.79856 D17 -0.82245 0.00043 0.00135 -0.06714 -0.06579 -0.88824 D18 -2.95394 0.00006 0.00346 -0.07171 -0.06828 -3.02222 D19 1.29677 -0.00018 0.00203 -0.07774 -0.07572 1.22105 D20 2.11237 -0.00009 0.00099 0.00142 0.00244 2.11482 D21 -1.01875 0.00008 0.00270 0.01532 0.01804 -1.00071 D22 -2.04287 -0.00020 -0.00142 0.00131 -0.00015 -2.04302 D23 1.10919 -0.00002 0.00029 0.01521 0.01545 1.12464 D24 -0.00161 0.00021 0.00094 0.01045 0.01143 0.00982 D25 -3.13273 0.00039 0.00266 0.02435 0.02702 -3.10571 D26 3.13689 0.00057 0.00100 0.02275 0.02376 -3.12253 D27 0.00396 0.00016 0.00247 0.01220 0.01469 0.01865 D28 -0.01546 0.00038 -0.00077 0.00841 0.00762 -0.00784 D29 3.13479 -0.00003 0.00069 -0.00214 -0.00145 3.13334 Item Value Threshold Converged? Maximum Force 0.002550 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.166219 0.001800 NO RMS Displacement 0.059724 0.001200 NO Predicted change in Energy=-2.675407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411545 2.940628 -0.947296 2 6 0 1.029627 2.455403 0.435219 3 6 0 0.525485 0.996850 0.521801 4 6 0 1.645674 0.008680 0.303067 5 6 0 2.001719 -0.905936 1.181054 6 6 0 1.237591 2.313749 -2.092022 7 1 0 1.868130 3.915881 -0.957601 8 1 0 0.266028 3.124415 0.826296 9 1 0 1.893337 2.559979 1.085935 10 1 0 -0.260352 0.842727 -0.211518 11 1 0 0.087490 0.833221 1.499728 12 1 0 2.182721 0.094996 -0.623924 13 1 0 2.815802 -1.581212 0.997067 14 1 0 1.493982 -1.018078 2.122094 15 1 0 1.544295 2.757991 -3.019706 16 1 0 0.790022 1.341496 -2.163687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514151 0.000000 3 C 2.592609 1.545650 0.000000 4 C 3.196020 2.526546 1.509685 0.000000 5 C 4.435565 3.577686 2.496894 1.316873 0.000000 6 C 1.316675 2.539736 3.012206 3.349078 4.654384 7 H 1.076891 2.185413 3.537240 4.111567 5.276515 8 H 2.119344 1.087935 2.164848 3.447463 4.402523 9 H 2.123922 1.086445 2.152357 2.680177 3.468914 10 H 2.781690 2.164034 1.085841 2.143214 3.180259 11 H 3.490302 2.156914 1.083953 2.130681 2.605857 12 H 2.965957 2.832479 2.207365 1.074794 2.071853 13 H 5.118546 4.449759 3.481068 2.092509 1.073583 14 H 5.009921 3.889248 2.749338 2.094302 1.075141 15 H 2.084673 3.506131 4.084344 4.313909 5.592852 16 H 2.103121 2.837695 2.720405 2.931452 4.207904 6 7 8 9 10 6 C 0.000000 7 H 2.061872 0.000000 8 H 3.180832 2.524963 0.000000 9 H 3.254234 2.452579 1.741877 0.000000 10 H 2.818516 3.812001 2.561296 3.044785 0.000000 11 H 4.051587 4.325729 2.394777 2.532588 1.746267 12 H 2.823375 3.848307 3.867071 3.013885 2.588009 13 H 5.215739 5.910739 5.354758 4.243619 4.098644 14 H 5.378250 5.828247 4.510789 3.746412 3.462085 15 H 1.073321 2.387018 4.069394 4.125206 3.848494 16 H 1.072720 3.040463 3.520422 3.641709 2.272228 11 12 13 14 15 11 H 0.000000 12 H 3.073250 0.000000 13 H 3.677749 2.416211 0.000000 14 H 2.406838 3.042024 1.824832 0.000000 15 H 5.123700 3.638531 6.048130 6.379604 0.000000 16 H 3.764638 2.421620 4.757769 4.942779 1.818834 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 -1.810378 0.124441 -0.394020 2 6 0 -0.661779 1.095227 -0.218100 3 6 0 0.507554 0.602448 0.664433 4 6 0 1.306901 -0.476588 -0.025403 5 6 0 2.594476 -0.385318 -0.286120 6 6 0 -1.987576 -1.025913 0.221543 7 1 0 -2.550960 0.447896 -1.105785 8 1 0 -1.062792 2.017419 0.197054 9 1 0 -0.270066 1.344401 -1.200361 10 1 0 0.116915 0.235374 1.608736 11 1 0 1.155816 1.441274 0.890447 12 1 0 0.761909 -1.350814 -0.331826 13 1 0 3.126303 -1.167213 -0.794432 14 1 0 3.171813 0.476131 -0.002370 15 1 0 -2.848262 -1.635140 0.021346 16 1 0 -1.295864 -1.415120 0.943195 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2639090 1.9973830 1.7522041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6364083513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689426970 A.U. after 11 cycles Convg = 0.3626D-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 0.000604733 -0.000161202 -0.000331901 2 6 -0.000073299 0.000320298 0.000459079 3 6 0.000207627 0.001022795 -0.002213129 4 6 0.000779870 -0.001941383 0.002050658 5 6 0.000120984 0.000037245 -0.000273945 6 6 -0.000286290 0.000273082 -0.000214689 7 1 0.000037728 0.000028944 -0.000140413 8 1 -0.000344968 -0.000415905 -0.000187567 9 1 -0.000296487 0.000029021 0.000324458 10 1 -0.000070151 0.000294081 0.000088510 11 1 0.000216385 0.000029644 0.000246348 12 1 -0.000392222 0.000004965 0.000512298 13 1 -0.000141174 -0.000031498 -0.000091710 14 1 0.000200262 -0.000032137 -0.000179604 15 1 -0.000312419 0.000228458 -0.000084065 16 1 -0.000250580 0.000313593 0.000035673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213129 RMS 0.000599876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002532857 RMS 0.000618319 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-04 DEPred=-2.68D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 2.80D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00299 0.00455 0.00574 0.01651 0.01817 Eigenvalues --- 0.03155 0.03202 0.03220 0.03447 0.03880 Eigenvalues --- 0.04385 0.05302 0.05461 0.09044 0.09952 Eigenvalues --- 0.12520 0.13052 0.15854 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16313 0.21524 0.21992 Eigenvalues --- 0.22911 0.24161 0.28732 0.30954 0.31950 Eigenvalues --- 0.35081 0.35108 0.35218 0.35222 0.36338 Eigenvalues --- 0.36373 0.36786 0.36792 0.37008 0.37115 Eigenvalues --- 0.62973 0.634401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.51169058D-05. DIIS coeffs: 0.66493 0.33507 Iteration 1 RMS(Cart)= 0.07707110 RMS(Int)= 0.00213899 Iteration 2 RMS(Cart)= 0.00296929 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00001456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86133 0.00084 0.00040 0.00063 0.00103 2.86236 R2 2.48816 -0.00005 0.00002 -0.00008 -0.00006 2.48810 R3 2.03503 0.00004 -0.00002 0.00012 0.00011 2.03513 R4 2.92086 0.00029 -0.00301 0.00978 0.00678 2.92763 R5 2.05590 -0.00008 -0.00018 0.00039 0.00021 2.05611 R6 2.05308 -0.00004 0.00016 -0.00054 -0.00038 2.05270 R7 2.85289 0.00141 -0.00003 0.00295 0.00292 2.85581 R8 2.05194 -0.00005 0.00027 -0.00092 -0.00065 2.05129 R9 2.04838 0.00013 0.00180 -0.00518 -0.00339 2.04499 R10 2.48853 -0.00030 -0.00132 0.00362 0.00229 2.49082 R11 2.03107 -0.00064 0.00087 -0.00385 -0.00297 2.02809 R12 2.02878 -0.00007 -0.00021 0.00049 0.00028 2.02906 R13 2.03172 -0.00025 0.00000 -0.00030 -0.00030 2.03142 R14 2.02828 0.00008 -0.00006 0.00030 0.00024 2.02853 R15 2.02715 -0.00018 -0.00037 0.00080 0.00043 2.02758 A1 2.22424 0.00054 0.00000 0.00171 0.00171 2.22595 A2 1.98875 -0.00012 -0.00021 0.00031 0.00009 1.98885 A3 2.07016 -0.00042 0.00013 -0.00206 -0.00193 2.06824 A4 2.02174 0.00146 0.00300 -0.00425 -0.00124 2.02051 A5 1.88409 -0.00085 -0.00178 -0.00043 -0.00222 1.88187 A6 1.89178 0.00032 0.00215 -0.00032 0.00185 1.89363 A7 1.90839 -0.00046 -0.00440 0.00896 0.00455 1.91295 A8 1.89292 -0.00079 0.00095 -0.00382 -0.00284 1.89008 A9 1.85823 0.00025 -0.00015 0.00013 -0.00002 1.85822 A10 1.94715 0.00253 0.00716 -0.01465 -0.00752 1.93963 A11 1.90939 -0.00089 -0.00099 0.00320 0.00221 1.91160 A12 1.90158 -0.00079 -0.00108 -0.00234 -0.00347 1.89811 A13 1.92436 -0.00004 -0.00389 0.01786 0.01399 1.93835 A14 1.90893 -0.00134 -0.00045 -0.00657 -0.00706 1.90187 A15 1.87070 0.00042 -0.00111 0.00298 0.00190 1.87260 A16 2.16353 0.00106 0.00205 -0.00405 -0.00200 2.16153 A17 2.02991 -0.00063 0.00025 -0.00183 -0.00158 2.02833 A18 2.08945 -0.00043 -0.00221 0.00561 0.00341 2.09286 A19 2.12659 -0.00013 -0.00231 0.00648 0.00417 2.13076 A20 2.12742 0.00017 0.00167 -0.00448 -0.00280 2.12462 A21 2.02918 -0.00004 0.00062 -0.00200 -0.00138 2.02780 A22 2.11370 -0.00002 0.00008 -0.00039 -0.00029 2.11342 A23 2.14685 -0.00005 -0.00056 0.00153 0.00100 2.14786 A24 2.02263 0.00007 0.00042 -0.00116 -0.00072 2.02191 D1 0.12975 0.00059 -0.01890 0.12347 0.10459 0.23433 D2 -2.01590 0.00085 -0.01380 0.11502 0.10122 -1.91468 D3 2.26112 0.00083 -0.01380 0.11525 0.10144 2.36256 D4 -3.02032 0.00003 -0.02470 0.11852 0.09383 -2.92649 D5 1.11723 0.00029 -0.01960 0.11006 0.09046 1.20768 D6 -0.88895 0.00027 -0.01960 0.11030 0.09068 -0.79827 D7 3.13562 -0.00063 -0.00560 -0.00174 -0.00734 3.12828 D8 -0.00792 0.00001 0.00251 -0.01191 -0.00939 -0.01731 D9 0.00284 -0.00004 0.00044 0.00340 0.00384 0.00669 D10 -3.14069 0.00059 0.00856 -0.00676 0.00179 -3.13891 D11 1.24252 0.00130 0.02776 0.02180 0.04955 1.29207 D12 -0.89146 0.00028 0.02860 0.00676 0.03535 -0.85610 D13 -2.93137 0.00072 0.03109 0.00271 0.03381 -2.89756 D14 -2.90786 0.00086 0.02406 0.02528 0.04933 -2.85853 D15 1.24135 -0.00016 0.02490 0.01024 0.03514 1.27649 D16 -0.79856 0.00028 0.02739 0.00619 0.03360 -0.76497 D17 -0.88824 0.00048 0.02204 0.02816 0.05020 -0.83805 D18 -3.02222 -0.00054 0.02288 0.01312 0.03601 -2.98622 D19 1.22105 -0.00010 0.02537 0.00908 0.03446 1.25551 D20 2.11482 -0.00019 -0.00082 0.00210 0.00129 2.11611 D21 -1.00071 -0.00030 -0.00604 0.01427 0.00824 -0.99248 D22 -2.04302 0.00037 0.00005 0.00861 0.00868 -2.03434 D23 1.12464 0.00026 -0.00518 0.02078 0.01562 1.14025 D24 0.00982 0.00006 -0.00383 0.01883 0.01497 0.02479 D25 -3.10571 -0.00006 -0.00905 0.03099 0.02191 -3.08380 D26 -3.12253 -0.00018 -0.00796 0.01958 0.01161 -3.11092 D27 0.01865 -0.00008 -0.00492 0.01317 0.00825 0.02690 D28 -0.00784 -0.00007 -0.00255 0.00691 0.00436 -0.00349 D29 3.13334 0.00003 0.00049 0.00050 0.00099 3.13433 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.297784 0.001800 NO RMS Displacement 0.077089 0.001200 NO Predicted change in Energy=-2.179892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428439 2.934867 -0.956971 2 6 0 1.043787 2.435695 0.420407 3 6 0 0.541387 0.971846 0.490197 4 6 0 1.683985 -0.004474 0.331835 5 6 0 2.004250 -0.912092 1.232396 6 6 0 1.163668 2.371604 -2.117224 7 1 0 1.964811 3.868711 -0.949557 8 1 0 0.280359 3.102878 0.815233 9 1 0 1.905342 2.532049 1.074900 10 1 0 -0.216658 0.811776 -0.270097 11 1 0 0.071682 0.810684 1.451694 12 1 0 2.268466 0.090910 -0.563200 13 1 0 2.839701 -1.574020 1.102905 14 1 0 1.443321 -1.028558 2.141999 15 1 0 1.478114 2.824896 -3.038064 16 1 0 0.632442 1.444018 -2.209948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514694 0.000000 3 C 2.595112 1.549235 0.000000 4 C 3.219634 2.524306 1.511228 0.000000 5 C 4.463628 3.576240 2.498009 1.318086 0.000000 6 C 1.316645 2.541269 3.024104 3.451719 4.765417 7 H 1.076947 2.186005 3.534240 4.089301 5.255335 8 H 2.118260 1.088046 2.171424 3.443759 4.389283 9 H 2.125605 1.086242 2.153249 2.652374 3.449158 10 H 2.772301 2.168555 1.085496 2.154305 3.187733 11 H 3.486346 2.156201 1.082160 2.125580 2.598243 12 H 2.991453 2.822293 2.206467 1.073221 2.073641 13 H 5.154106 4.446226 3.484121 2.096117 1.073730 14 H 5.031160 3.889030 2.746553 2.093648 1.074980 15 H 2.084589 3.507298 4.093883 4.404990 5.699011 16 H 2.103852 2.841020 2.742630 3.108783 4.391223 6 7 8 9 10 6 C 0.000000 7 H 2.060729 0.000000 8 H 3.148699 2.557023 0.000000 9 H 3.281078 2.426649 1.741793 0.000000 10 H 2.783926 3.816454 2.583431 3.044871 0.000000 11 H 4.045501 4.324519 2.388049 2.543104 1.745768 12 H 2.972732 3.809627 3.863237 2.962159 2.604112 13 H 5.361555 5.882292 5.339135 4.211130 4.113209 14 H 5.457132 5.814887 4.492388 3.745675 3.458405 15 H 1.073450 2.385013 4.044724 4.145450 3.819233 16 H 1.072947 3.040218 3.468068 3.687046 2.209914 11 12 13 14 15 11 H 0.000000 12 H 3.066551 0.000000 13 H 3.670204 2.423677 0.000000 14 H 2.395982 3.041738 1.824040 0.000000 15 H 5.117912 3.771510 6.192900 6.456266 0.000000 16 H 3.758082 2.686867 4.995552 5.070562 1.818725 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 -1.803958 0.136878 -0.425133 2 6 0 -0.640507 1.081234 -0.204065 3 6 0 0.506879 0.539723 0.684980 4 6 0 1.333424 -0.485286 -0.056634 5 6 0 2.628439 -0.367511 -0.272079 6 6 0 -2.071564 -0.973466 0.229907 7 1 0 -2.478668 0.449235 -1.204244 8 1 0 -1.034122 1.999413 0.227049 9 1 0 -0.225090 1.348644 -1.171454 10 1 0 0.092655 0.121052 1.596811 11 1 0 1.144780 1.365731 0.971101 12 1 0 0.801371 -1.333053 -0.443949 13 1 0 3.183265 -1.100446 -0.826940 14 1 0 3.188813 0.472540 0.096534 15 1 0 -2.937741 -1.561673 -0.006836 16 1 0 -1.451539 -1.350869 1.020066 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5128790 1.9318251 1.7281943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0079558892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689457940 A.U. after 11 cycles Convg = 0.3942D-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 0.000843674 0.000232337 -0.000379069 2 6 -0.000226947 -0.000633408 0.000139979 3 6 0.001726526 0.002679303 -0.001100808 4 6 -0.000679275 -0.002227030 0.002623488 5 6 -0.000269963 0.001275003 -0.001137698 6 6 0.000248709 -0.000673158 0.000021062 7 1 -0.000063419 0.000079675 -0.000145930 8 1 -0.000551848 -0.000774823 -0.000028985 9 1 -0.000507818 0.000094856 0.000177771 10 1 0.000638702 -0.000573340 0.000242613 11 1 -0.001040439 -0.000052748 0.001150292 12 1 0.000257245 0.000217482 -0.001270519 13 1 -0.000356361 0.000095803 -0.000600861 14 1 0.000201181 -0.000070554 0.000016248 15 1 -0.000335395 0.000250961 0.000038677 16 1 0.000115427 0.000079641 0.000253738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679303 RMS 0.000860434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002175379 RMS 0.000665064 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.10D-05 DEPred=-2.18D-04 R= 1.42D-01 Trust test= 1.42D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00213 0.00573 0.00744 0.01701 0.01812 Eigenvalues --- 0.03166 0.03208 0.03266 0.03433 0.04044 Eigenvalues --- 0.04894 0.05332 0.05472 0.09056 0.10048 Eigenvalues --- 0.12913 0.13770 0.15930 0.16000 0.16000 Eigenvalues --- 0.16003 0.16184 0.16300 0.21924 0.22138 Eigenvalues --- 0.23639 0.24411 0.28860 0.31004 0.31754 Eigenvalues --- 0.35088 0.35132 0.35220 0.35702 0.36341 Eigenvalues --- 0.36732 0.36785 0.36931 0.37016 0.37180 Eigenvalues --- 0.62998 0.649501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.76925424D-05. DIIS coeffs: 0.54905 0.34708 0.10387 Iteration 1 RMS(Cart)= 0.03206220 RMS(Int)= 0.00030747 Iteration 2 RMS(Cart)= 0.00042625 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86236 0.00039 -0.00034 0.00136 0.00102 2.86338 R2 2.48810 -0.00014 0.00003 -0.00017 -0.00014 2.48796 R3 2.03513 0.00004 -0.00005 0.00012 0.00006 2.03520 R4 2.92763 -0.00143 -0.00399 0.00042 -0.00356 2.92407 R5 2.05611 -0.00010 -0.00015 -0.00008 -0.00023 2.05588 R6 2.05270 -0.00029 0.00022 -0.00059 -0.00037 2.05233 R7 2.85581 -0.00014 -0.00133 0.00167 0.00034 2.85615 R8 2.05129 -0.00053 0.00038 -0.00104 -0.00066 2.05063 R9 2.04499 0.00148 0.00208 0.00075 0.00283 2.04782 R10 2.49082 -0.00218 -0.00144 -0.00078 -0.00222 2.48860 R11 2.02809 0.00122 0.00161 0.00026 0.00187 2.02997 R12 2.02906 -0.00026 -0.00019 -0.00025 -0.00044 2.02861 R13 2.03142 -0.00008 0.00014 -0.00042 -0.00028 2.03114 R14 2.02853 -0.00003 -0.00013 0.00010 -0.00003 2.02850 R15 2.02758 -0.00015 -0.00031 -0.00008 -0.00039 2.02719 A1 2.22595 -0.00097 -0.00077 -0.00133 -0.00210 2.22385 A2 1.98885 0.00062 -0.00011 0.00153 0.00142 1.99027 A3 2.06824 0.00035 0.00091 -0.00037 0.00054 2.06878 A4 2.02051 -0.00041 0.00149 -0.00072 0.00077 2.02127 A5 1.88187 0.00084 0.00045 0.00037 0.00080 1.88268 A6 1.89363 0.00004 -0.00017 0.00326 0.00310 1.89673 A7 1.91295 -0.00090 -0.00342 -0.00388 -0.00730 1.90564 A8 1.89008 0.00042 0.00158 0.00075 0.00233 1.89241 A9 1.85822 0.00004 -0.00004 0.00036 0.00032 1.85854 A10 1.93963 0.00165 0.00561 0.00343 0.00906 1.94869 A11 1.91160 0.00004 -0.00130 0.00006 -0.00125 1.91035 A12 1.89811 -0.00062 0.00123 -0.00170 -0.00045 1.89766 A13 1.93835 -0.00154 -0.00752 -0.00101 -0.00853 1.92982 A14 1.90187 0.00031 0.00304 -0.00007 0.00299 1.90487 A15 1.87260 0.00012 -0.00120 -0.00089 -0.00210 1.87050 A16 2.16153 0.00165 0.00154 0.00432 0.00585 2.16737 A17 2.02833 -0.00122 0.00079 -0.00469 -0.00391 2.02442 A18 2.09286 -0.00043 -0.00222 0.00057 -0.00166 2.09120 A19 2.13076 -0.00080 -0.00260 -0.00089 -0.00349 2.12727 A20 2.12462 0.00058 0.00178 0.00086 0.00264 2.12726 A21 2.02780 0.00022 0.00081 0.00004 0.00085 2.02865 A22 2.11342 0.00007 0.00015 0.00009 0.00025 2.11366 A23 2.14786 -0.00027 -0.00062 -0.00056 -0.00119 2.14667 A24 2.02191 0.00021 0.00045 0.00048 0.00094 2.02284 D1 0.23433 -0.00047 -0.05302 0.04278 -0.01024 0.22409 D2 -1.91468 0.00033 -0.04992 0.04808 -0.00184 -1.91652 D3 2.36256 -0.00017 -0.05002 0.04580 -0.00422 2.35833 D4 -2.92649 -0.00055 -0.04997 0.03222 -0.01775 -2.94423 D5 1.20768 0.00025 -0.04687 0.03753 -0.00934 1.19834 D6 -0.79827 -0.00025 -0.04697 0.03524 -0.01173 -0.80999 D7 3.12828 -0.00040 0.00157 -0.01300 -0.01143 3.11686 D8 -0.01731 -0.00010 0.00501 -0.00744 -0.00243 -0.01974 D9 0.00669 -0.00032 -0.00160 -0.00204 -0.00363 0.00305 D10 -3.13891 -0.00002 0.00185 0.00352 0.00537 -3.13354 D11 1.29207 -0.00090 -0.01374 -0.02318 -0.03691 1.25516 D12 -0.85610 -0.00009 -0.00708 -0.02425 -0.03134 -0.88744 D13 -2.89756 0.00010 -0.00561 -0.02225 -0.02786 -2.92542 D14 -2.85853 -0.00080 -0.01479 -0.02629 -0.04107 -2.89959 D15 1.27649 0.00001 -0.00813 -0.02737 -0.03550 1.24099 D16 -0.76497 0.00020 -0.00666 -0.02536 -0.03202 -0.79699 D17 -0.83805 -0.00099 -0.01580 -0.02753 -0.04333 -0.88137 D18 -2.98622 -0.00018 -0.00914 -0.02861 -0.03775 -3.02397 D19 1.25551 0.00001 -0.00767 -0.02660 -0.03428 1.22123 D20 2.11611 0.00020 -0.00084 0.00310 0.00225 2.11836 D21 -0.99248 -0.00012 -0.00559 -0.00412 -0.00971 -1.00219 D22 -2.03434 0.00033 -0.00390 0.00487 0.00096 -2.03338 D23 1.14025 0.00001 -0.00865 -0.00236 -0.01099 1.12926 D24 0.02479 -0.00026 -0.00794 0.00313 -0.00481 0.01998 D25 -3.08380 -0.00057 -0.01269 -0.00410 -0.01677 -3.10057 D26 -3.11092 -0.00052 -0.00771 -0.00643 -0.01415 -3.12506 D27 0.02690 -0.00023 -0.00524 -0.00320 -0.00846 0.01844 D28 -0.00349 -0.00021 -0.00276 0.00096 -0.00179 -0.00527 D29 3.13433 0.00009 -0.00030 0.00418 0.00390 3.13823 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.100859 0.001800 NO RMS Displacement 0.032112 0.001200 NO Predicted change in Energy=-1.119589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433391 2.933437 -0.952417 2 6 0 1.033046 2.447163 0.425698 3 6 0 0.537181 0.983617 0.505972 4 6 0 1.670224 0.000129 0.323427 5 6 0 2.008635 -0.911784 1.211203 6 6 0 1.194362 2.348933 -2.107659 7 1 0 1.950105 3.878367 -0.951160 8 1 0 0.255318 3.109211 0.800415 9 1 0 1.881661 2.559260 1.094120 10 1 0 -0.232679 0.821338 -0.241373 11 1 0 0.080567 0.823646 1.475627 12 1 0 2.227559 0.088436 -0.590635 13 1 0 2.830708 -1.582940 1.049533 14 1 0 1.476234 -1.027176 2.137753 15 1 0 1.507349 2.797447 -3.031316 16 1 0 0.679435 1.411706 -2.192682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515235 0.000000 3 C 2.594587 1.547350 0.000000 4 C 3.207517 2.530698 1.511410 0.000000 5 C 4.449480 3.584873 2.501014 1.316910 0.000000 6 C 1.316573 2.540388 3.021099 3.413724 4.723363 7 H 1.076981 2.187482 3.535415 4.091899 5.255928 8 H 2.119239 1.087925 2.164322 3.449039 4.405822 9 H 2.128207 1.086048 2.153182 2.681012 3.475338 10 H 2.782505 2.165722 1.085147 2.148122 3.183893 11 H 3.489520 2.155313 1.083660 2.129027 2.607505 12 H 2.975839 2.832558 2.204830 1.074212 2.072435 13 H 5.134000 4.456736 3.484673 2.092859 1.073495 14 H 5.023687 3.898535 2.754599 2.093983 1.074831 15 H 2.084655 3.506937 4.091895 4.371020 5.657618 16 H 2.102944 2.837802 2.736097 3.050413 4.330336 6 7 8 9 10 6 C 0.000000 7 H 2.061020 0.000000 8 H 3.149083 2.555762 0.000000 9 H 3.281464 2.434727 1.741752 0.000000 10 H 2.802324 3.822796 2.560825 3.045381 0.000000 11 H 4.050554 4.326175 2.389614 2.530186 1.745342 12 H 2.911822 3.817137 3.866502 3.010484 2.590734 13 H 5.301426 5.882526 5.358262 4.249765 4.102601 14 H 5.431490 5.816381 4.515396 3.757134 3.463759 15 H 1.073437 2.385680 4.043136 4.149224 3.836207 16 H 1.072742 3.039802 3.466991 3.683109 2.233403 11 12 13 14 15 11 H 0.000000 12 H 3.069128 0.000000 13 H 3.679197 2.418148 0.000000 14 H 2.410775 3.041904 1.824198 0.000000 15 H 5.122903 3.716768 6.131264 6.430239 0.000000 16 H 3.763103 2.591194 4.909973 5.033457 1.819073 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 -1.802383 0.124545 -0.421469 2 6 0 -0.653621 1.089347 -0.208296 3 6 0 0.507188 0.570444 0.673494 4 6 0 1.324743 -0.480039 -0.042361 5 6 0 2.616281 -0.378340 -0.278666 6 6 0 -2.038941 -0.994292 0.230917 7 1 0 -2.497177 0.431626 -1.184915 8 1 0 -1.058305 1.998212 0.231905 9 1 0 -0.250236 1.369227 -1.177032 10 1 0 0.107272 0.175282 1.601642 11 1 0 1.148424 1.405168 0.931119 12 1 0 0.785601 -1.343980 -0.384212 13 1 0 3.158342 -1.141387 -0.804328 14 1 0 3.187441 0.472544 0.045422 15 1 0 -2.901803 -1.593324 0.009792 16 1 0 -1.399158 -1.363356 1.008891 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3866747 1.9563698 1.7363366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1769544936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689598223 A.U. after 11 cycles Convg = 0.2177D-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 0.000157882 0.000467491 0.000033465 2 6 0.000015379 -0.000625030 0.000107082 3 6 0.001163914 0.001075984 -0.000323823 4 6 -0.000513716 -0.000786236 0.000732211 5 6 -0.000281674 0.000386001 -0.000380124 6 6 -0.000293333 -0.000090225 -0.000085606 7 1 0.000102604 -0.000096319 -0.000021202 8 1 -0.000276254 -0.000202350 -0.000113893 9 1 -0.000192023 -0.000004897 -0.000000596 10 1 0.000104661 -0.000273456 -0.000134453 11 1 -0.000319995 0.000011992 0.000419472 12 1 0.000158609 0.000114433 -0.000278599 13 1 -0.000052129 0.000056962 -0.000196952 14 1 0.000123505 0.000031734 0.000089231 15 1 -0.000000818 0.000007126 0.000033473 16 1 0.000103388 -0.000073210 0.000120314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163914 RMS 0.000351871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000855653 RMS 0.000242264 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.40D-04 DEPred=-1.12D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4853D-01 3.4963D-01 Trust test= 1.25D+00 RLast= 1.17D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00209 0.00571 0.00742 0.01704 0.01836 Eigenvalues --- 0.03152 0.03207 0.03231 0.03453 0.04003 Eigenvalues --- 0.04741 0.05305 0.05425 0.09073 0.09988 Eigenvalues --- 0.12810 0.13417 0.15831 0.15974 0.16000 Eigenvalues --- 0.16003 0.16013 0.16296 0.20468 0.21973 Eigenvalues --- 0.22790 0.24215 0.28903 0.30977 0.31900 Eigenvalues --- 0.35089 0.35186 0.35253 0.35479 0.36347 Eigenvalues --- 0.36592 0.36786 0.36819 0.37023 0.37125 Eigenvalues --- 0.63016 0.641391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.82296963D-06. DIIS coeffs: 1.38781 -0.32044 -0.08142 0.01405 Iteration 1 RMS(Cart)= 0.00914959 RMS(Int)= 0.00004273 Iteration 2 RMS(Cart)= 0.00005335 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86338 0.00001 0.00048 -0.00042 0.00006 2.86344 R2 2.48796 0.00004 -0.00006 0.00014 0.00009 2.48805 R3 2.03520 -0.00004 0.00003 -0.00016 -0.00013 2.03507 R4 2.92407 -0.00071 -0.00105 -0.00186 -0.00291 2.92116 R5 2.05588 0.00004 -0.00008 0.00025 0.00017 2.05605 R6 2.05233 -0.00015 -0.00016 -0.00044 -0.00060 2.05173 R7 2.85615 -0.00029 0.00033 -0.00138 -0.00105 2.85510 R8 2.05063 0.00006 -0.00029 0.00056 0.00027 2.05090 R9 2.04782 0.00051 0.00095 0.00072 0.00167 2.04949 R10 2.48860 -0.00071 -0.00076 -0.00051 -0.00128 2.48732 R11 2.02997 0.00033 0.00056 0.00041 0.00097 2.03094 R12 2.02861 -0.00005 -0.00016 0.00004 -0.00012 2.02849 R13 2.03114 0.00001 -0.00013 0.00010 -0.00003 2.03111 R14 2.02850 -0.00003 0.00000 -0.00008 -0.00008 2.02843 R15 2.02719 0.00000 -0.00014 0.00020 0.00006 2.02725 A1 2.22385 -0.00054 -0.00070 -0.00253 -0.00324 2.22061 A2 1.99027 0.00030 0.00055 0.00137 0.00191 1.99218 A3 2.06878 0.00024 0.00009 0.00128 0.00136 2.07013 A4 2.02127 0.00004 0.00034 -0.00031 0.00002 2.02130 A5 1.88268 0.00007 0.00009 -0.00129 -0.00121 1.88146 A6 1.89673 0.00005 0.00142 0.00126 0.00267 1.89940 A7 1.90564 -0.00026 -0.00271 -0.00136 -0.00408 1.90157 A8 1.89241 0.00002 0.00075 0.00058 0.00133 1.89374 A9 1.85854 0.00008 0.00012 0.00129 0.00141 1.85995 A10 1.94869 0.00086 0.00331 0.00245 0.00575 1.95445 A11 1.91035 -0.00003 -0.00038 0.00042 0.00005 1.91040 A12 1.89766 -0.00032 -0.00045 -0.00058 -0.00105 1.89662 A13 1.92982 -0.00059 -0.00253 -0.00295 -0.00548 1.92434 A14 1.90487 -0.00004 0.00067 0.00068 0.00133 1.90620 A15 1.87050 0.00011 -0.00073 -0.00009 -0.00082 1.86968 A16 2.16737 0.00039 0.00222 0.00037 0.00258 2.16996 A17 2.02442 -0.00027 -0.00161 -0.00054 -0.00216 2.02226 A18 2.09120 -0.00012 -0.00051 0.00010 -0.00042 2.09078 A19 2.12727 -0.00031 -0.00117 -0.00111 -0.00228 2.12499 A20 2.12726 0.00023 0.00091 0.00086 0.00176 2.12902 A21 2.02865 0.00008 0.00026 0.00026 0.00052 2.02918 A22 2.11366 0.00005 0.00008 0.00032 0.00039 2.11405 A23 2.14667 -0.00014 -0.00042 -0.00071 -0.00114 2.14553 A24 2.02284 0.00009 0.00033 0.00044 0.00076 2.02360 D1 0.22409 -0.00010 0.00228 0.00874 0.01102 0.23511 D2 -1.91652 0.00016 0.00553 0.01175 0.01728 -1.89924 D3 2.35833 0.00000 0.00462 0.01027 0.01489 2.37322 D4 -2.94423 -0.00009 -0.00160 0.01404 0.01244 -2.93180 D5 1.19834 0.00018 0.00165 0.01705 0.01870 1.21704 D6 -0.80999 0.00001 0.00074 0.01556 0.01630 -0.79369 D7 3.11686 0.00001 -0.00516 0.00627 0.00111 3.11797 D8 -0.01974 -0.00010 -0.00147 -0.00335 -0.00482 -0.02456 D9 0.00305 -0.00001 -0.00113 0.00077 -0.00036 0.00269 D10 -3.13354 -0.00012 0.00256 -0.00885 -0.00629 -3.13983 D11 1.25516 -0.00012 -0.00981 -0.00204 -0.01185 1.24331 D12 -0.88744 0.00007 -0.00857 -0.00024 -0.00881 -0.89625 D13 -2.92542 0.00015 -0.00722 -0.00004 -0.00726 -2.93269 D14 -2.89959 -0.00021 -0.01159 -0.00504 -0.01663 -2.91622 D15 1.24099 -0.00001 -0.01035 -0.00324 -0.01359 1.22740 D16 -0.79699 0.00006 -0.00901 -0.00304 -0.01204 -0.80903 D17 -0.88137 -0.00024 -0.01250 -0.00392 -0.01642 -0.89779 D18 -3.02397 -0.00004 -0.01126 -0.00212 -0.01338 -3.03735 D19 1.22123 0.00003 -0.00991 -0.00192 -0.01183 1.20940 D20 2.11836 -0.00002 0.00093 -0.00260 -0.00166 2.11670 D21 -1.00219 -0.00004 -0.00346 0.00138 -0.00207 -1.00426 D22 -2.03338 0.00012 0.00096 -0.00245 -0.00149 -2.03487 D23 1.12926 0.00010 -0.00343 0.00153 -0.00190 1.12736 D24 0.01998 -0.00013 -0.00102 -0.00388 -0.00491 0.01507 D25 -3.10057 -0.00015 -0.00541 0.00010 -0.00531 -3.10588 D26 -3.12506 -0.00008 -0.00504 0.00281 -0.00223 -3.12729 D27 0.01844 -0.00013 -0.00293 -0.00226 -0.00519 0.01325 D28 -0.00527 -0.00006 -0.00051 -0.00132 -0.00183 -0.00710 D29 3.13823 -0.00011 0.00160 -0.00639 -0.00479 3.13344 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.025807 0.001800 NO RMS Displacement 0.009139 0.001200 NO Predicted change in Energy=-1.630214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437489 2.933038 -0.950443 2 6 0 1.029400 2.450021 0.426579 3 6 0 0.538387 0.986551 0.508363 4 6 0 1.667297 -0.000003 0.321401 5 6 0 2.010395 -0.911891 1.206397 6 6 0 1.196303 2.346472 -2.104243 7 1 0 1.961818 3.873685 -0.949808 8 1 0 0.242454 3.107600 0.790010 9 1 0 1.869987 2.569756 1.103253 10 1 0 -0.232263 0.821546 -0.237780 11 1 0 0.082178 0.827197 1.479296 12 1 0 2.218496 0.086728 -0.597127 13 1 0 2.829270 -1.584665 1.035876 14 1 0 1.488591 -1.024619 2.139265 15 1 0 1.514602 2.789011 -3.028919 16 1 0 0.678690 1.410362 -2.185616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515266 0.000000 3 C 2.593320 1.545809 0.000000 4 C 3.205172 2.533888 1.510854 0.000000 5 C 4.445634 3.587885 2.501628 1.316235 0.000000 6 C 1.316619 2.538432 3.017938 3.407569 4.715932 7 H 1.076912 2.188758 3.533831 4.087563 5.249126 8 H 2.118433 1.088015 2.160035 3.450647 4.410817 9 H 2.129952 1.085731 2.152578 2.693703 3.486004 10 H 2.784664 2.164508 1.085292 2.143817 3.181190 11 H 3.489278 2.153834 1.084542 2.130160 2.610924 12 H 2.972589 2.836737 2.203306 1.074727 2.072015 13 H 5.127588 4.459760 3.483901 2.090888 1.073433 14 H 5.021151 3.900932 2.758176 2.094374 1.074816 15 H 2.084887 3.505824 4.088303 4.361944 5.646272 16 H 2.102373 2.833275 2.730719 3.041646 4.321117 6 7 8 9 10 6 C 0.000000 7 H 2.061823 0.000000 8 H 3.140995 2.563214 0.000000 9 H 3.285078 2.433870 1.742487 0.000000 10 H 2.801764 3.825771 2.551029 3.045335 0.000000 11 H 4.048607 4.326047 2.387685 2.524714 1.745639 12 H 2.902192 3.811996 3.867113 3.029551 2.583662 13 H 5.289685 5.872733 5.363713 4.264268 4.096955 14 H 5.427434 5.810310 4.522011 3.760096 3.466988 15 H 1.073397 2.387305 4.037831 4.153218 3.835741 16 H 1.072775 3.040000 3.453299 3.685111 2.229485 11 12 13 14 15 11 H 0.000000 12 H 3.069802 0.000000 13 H 3.682420 2.415222 0.000000 14 H 2.417184 3.042317 1.824428 0.000000 15 H 5.120991 3.702892 6.113915 6.422972 0.000000 16 H 3.758655 2.578043 4.896243 5.028883 1.819500 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 -1.800794 0.120642 -0.424270 2 6 0 -0.657514 1.091171 -0.207444 3 6 0 0.506056 0.575350 0.669800 4 6 0 1.324088 -0.478974 -0.038653 5 6 0 2.614234 -0.379665 -0.279766 6 6 0 -2.033010 -0.996346 0.232919 7 1 0 -2.492564 0.419691 -1.193531 8 1 0 -1.067375 1.992514 0.243524 9 1 0 -0.257463 1.382838 -1.173726 10 1 0 0.110142 0.181356 1.600326 11 1 0 1.146516 1.412739 0.924400 12 1 0 0.783929 -1.346556 -0.371172 13 1 0 3.152828 -1.149611 -0.798763 14 1 0 3.187162 0.475294 0.030118 15 1 0 -2.890286 -1.602883 0.010725 16 1 0 -1.391248 -1.358446 1.012581 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3656380 1.9611123 1.7385252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2413295035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689613351 A.U. after 10 cycles Convg = 0.3945D-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 0.000329491 0.000043023 0.000009222 2 6 -0.000232163 -0.000143552 -0.000004824 3 6 0.000114138 -0.000050104 0.000108778 4 6 0.000011460 0.000327225 -0.000044055 5 6 0.000135910 -0.000001107 0.000144228 6 6 0.000188100 -0.000118602 -0.000068992 7 1 -0.000103740 -0.000008458 -0.000040563 8 1 -0.000006787 0.000011487 0.000086839 9 1 -0.000003084 0.000036042 -0.000056952 10 1 -0.000118157 0.000007095 0.000011978 11 1 -0.000010613 -0.000033154 -0.000072722 12 1 -0.000026258 -0.000118018 0.000030512 13 1 -0.000024857 -0.000082883 -0.000017240 14 1 -0.000048310 -0.000038940 -0.000036079 15 1 -0.000110432 0.000044419 -0.000012383 16 1 -0.000094699 0.000125527 -0.000037747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329491 RMS 0.000105019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000286595 RMS 0.000078233 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.51D-05 DEPred=-1.63D-05 R= 9.28D-01 SS= 1.41D+00 RLast= 5.67D-02 DXNew= 8.4853D-01 1.7008D-01 Trust test= 9.28D-01 RLast= 5.67D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00173 0.00568 0.00726 0.01690 0.01867 Eigenvalues --- 0.03150 0.03208 0.03227 0.03893 0.03980 Eigenvalues --- 0.04726 0.05311 0.05438 0.09084 0.10005 Eigenvalues --- 0.12986 0.13215 0.15945 0.15983 0.16001 Eigenvalues --- 0.16005 0.16039 0.16329 0.20582 0.22119 Eigenvalues --- 0.22856 0.24617 0.28948 0.31072 0.32292 Eigenvalues --- 0.35082 0.35167 0.35266 0.35565 0.36362 Eigenvalues --- 0.36635 0.36788 0.36862 0.37041 0.37176 Eigenvalues --- 0.63052 0.644971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.17008703D-06. DIIS coeffs: 0.76408 0.45711 -0.12588 -0.09071 -0.00460 Iteration 1 RMS(Cart)= 0.00346882 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86344 0.00022 0.00030 0.00019 0.00050 2.86394 R2 2.48805 0.00008 -0.00006 0.00016 0.00011 2.48815 R3 2.03507 -0.00006 0.00006 -0.00019 -0.00013 2.03494 R4 2.92116 -0.00001 0.00059 -0.00064 -0.00006 2.92110 R5 2.05605 0.00004 -0.00007 0.00019 0.00013 2.05618 R6 2.05173 -0.00003 0.00002 -0.00019 -0.00016 2.05157 R7 2.85510 -0.00003 0.00060 -0.00081 -0.00021 2.85489 R8 2.05090 0.00007 -0.00028 0.00042 0.00014 2.05104 R9 2.04949 -0.00006 -0.00011 0.00001 -0.00011 2.04938 R10 2.48732 0.00016 0.00005 0.00013 0.00018 2.48750 R11 2.03094 -0.00005 -0.00011 0.00006 -0.00005 2.03089 R12 2.02849 0.00004 -0.00004 0.00012 0.00008 2.02857 R13 2.03111 0.00000 -0.00008 0.00007 -0.00001 2.03110 R14 2.02843 0.00000 0.00004 -0.00005 -0.00001 2.02841 R15 2.02725 -0.00006 -0.00005 -0.00002 -0.00008 2.02718 A1 2.22061 0.00014 0.00046 -0.00041 0.00005 2.22065 A2 1.99218 -0.00004 -0.00013 0.00030 0.00017 1.99235 A3 2.07013 -0.00011 -0.00039 0.00011 -0.00028 2.06985 A4 2.02130 0.00029 0.00001 0.00069 0.00069 2.02199 A5 1.88146 -0.00005 0.00028 0.00024 0.00051 1.88198 A6 1.89940 -0.00013 0.00020 -0.00099 -0.00079 1.89861 A7 1.90157 -0.00007 -0.00016 0.00028 0.00012 1.90169 A8 1.89374 -0.00007 -0.00008 -0.00028 -0.00036 1.89337 A9 1.85995 0.00002 -0.00026 0.00002 -0.00024 1.85971 A10 1.95445 -0.00002 -0.00017 0.00000 -0.00017 1.95428 A11 1.91040 0.00000 -0.00006 0.00039 0.00033 1.91073 A12 1.89662 0.00004 -0.00017 0.00023 0.00006 1.89668 A13 1.92434 0.00007 0.00079 -0.00041 0.00038 1.92472 A14 1.90620 -0.00004 -0.00032 0.00020 -0.00012 1.90607 A15 1.86968 -0.00004 -0.00007 -0.00042 -0.00050 1.86918 A16 2.16996 -0.00005 0.00046 -0.00052 -0.00006 2.16990 A17 2.02226 0.00011 -0.00051 0.00069 0.00017 2.02244 A18 2.09078 -0.00006 0.00009 -0.00016 -0.00008 2.09071 A19 2.12499 0.00004 0.00020 -0.00004 0.00016 2.12514 A20 2.12902 -0.00003 -0.00012 0.00001 -0.00011 2.12892 A21 2.02918 -0.00001 -0.00007 0.00003 -0.00005 2.02913 A22 2.11405 0.00000 -0.00007 0.00009 0.00003 2.11408 A23 2.14553 0.00003 0.00011 -0.00003 0.00008 2.14561 A24 2.02360 -0.00003 -0.00005 -0.00007 -0.00011 2.02349 D1 0.23511 0.00010 0.00536 0.00363 0.00900 0.24411 D2 -1.89924 0.00003 0.00535 0.00261 0.00796 -1.89127 D3 2.37322 0.00010 0.00541 0.00297 0.00838 2.38161 D4 -2.93180 0.00000 0.00242 0.00344 0.00586 -2.92594 D5 1.21704 -0.00006 0.00241 0.00241 0.00483 1.22187 D6 -0.79369 0.00001 0.00247 0.00278 0.00525 -0.78844 D7 3.11797 -0.00015 -0.00341 -0.00038 -0.00379 3.11418 D8 -0.02456 0.00008 -0.00033 0.00027 -0.00006 -0.02461 D9 0.00269 -0.00006 -0.00036 -0.00017 -0.00053 0.00216 D10 -3.13983 0.00017 0.00273 0.00047 0.00320 -3.13663 D11 1.24331 0.00002 -0.00103 -0.00192 -0.00295 1.24036 D12 -0.89625 -0.00006 -0.00188 -0.00167 -0.00355 -0.89980 D13 -2.93269 -0.00002 -0.00165 -0.00151 -0.00317 -2.93585 D14 -2.91622 0.00010 -0.00079 -0.00090 -0.00169 -2.91791 D15 1.22740 0.00002 -0.00164 -0.00065 -0.00229 1.22511 D16 -0.80903 0.00006 -0.00142 -0.00049 -0.00191 -0.81094 D17 -0.89779 0.00004 -0.00123 -0.00088 -0.00211 -0.89990 D18 -3.03735 -0.00003 -0.00208 -0.00063 -0.00271 -3.04006 D19 1.20940 0.00000 -0.00186 -0.00047 -0.00233 1.20707 D20 2.11670 0.00001 0.00102 -0.00054 0.00049 2.11718 D21 -1.00426 -0.00004 -0.00079 -0.00087 -0.00166 -1.00592 D22 -2.03487 0.00005 0.00139 -0.00033 0.00106 -2.03381 D23 1.12736 -0.00001 -0.00042 -0.00066 -0.00109 1.12627 D24 0.01507 0.00001 0.00157 -0.00097 0.00060 0.01567 D25 -3.10588 -0.00004 -0.00024 -0.00130 -0.00155 -3.10743 D26 -3.12729 -0.00010 -0.00139 -0.00100 -0.00239 -3.12968 D27 0.01325 0.00003 0.00021 -0.00019 0.00002 0.01327 D28 -0.00710 -0.00004 0.00049 -0.00064 -0.00016 -0.00726 D29 3.13344 0.00009 0.00208 0.00017 0.00225 3.13569 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.013773 0.001800 NO RMS Displacement 0.003472 0.001200 NO Predicted change in Energy=-2.443000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440339 2.931555 -0.950616 2 6 0 1.028293 2.449332 0.425795 3 6 0 0.538541 0.985522 0.508485 4 6 0 1.668426 0.000082 0.322445 5 6 0 2.011897 -0.911243 1.208015 6 6 0 1.195476 2.348400 -2.105434 7 1 0 1.968573 3.869934 -0.948874 8 1 0 0.240086 3.106747 0.786984 9 1 0 1.867161 2.570423 1.104220 10 1 0 -0.232312 0.819150 -0.237252 11 1 0 0.082465 0.826328 1.479443 12 1 0 2.218823 0.085597 -0.596647 13 1 0 2.830149 -1.584818 1.037410 14 1 0 1.489577 -1.024070 2.140577 15 1 0 1.514200 2.791763 -3.029561 16 1 0 0.671401 1.416086 -2.188485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515529 0.000000 3 C 2.594082 1.545779 0.000000 4 C 3.204098 2.533629 1.510742 0.000000 5 C 4.444487 3.587870 2.501567 1.316329 0.000000 6 C 1.316675 2.538751 3.020194 3.410700 4.719191 7 H 1.076842 2.189053 3.533938 4.084372 5.245351 8 H 2.119092 1.088082 2.160146 3.450698 4.411442 9 H 2.129541 1.085644 2.152218 2.693941 3.486219 10 H 2.787276 2.164775 1.085365 2.144047 3.181121 11 H 3.490128 2.153812 1.084486 2.129929 2.610658 12 H 2.971668 2.837251 2.203299 1.074700 2.072031 13 H 5.126544 4.460395 3.483946 2.091097 1.073474 14 H 5.020445 3.900997 2.758016 2.094392 1.074811 15 H 2.084948 3.506117 4.090500 4.364999 5.649514 16 H 2.102435 2.833625 2.734353 3.050229 4.330081 6 7 8 9 10 6 C 0.000000 7 H 2.061644 0.000000 8 H 3.139099 2.565799 0.000000 9 H 3.286690 2.431915 1.742313 0.000000 10 H 2.804868 3.828522 2.550553 3.045372 0.000000 11 H 4.050536 4.326392 2.388442 2.523450 1.745331 12 H 2.905848 3.808923 3.867451 3.031662 2.583666 13 H 5.293376 5.868728 5.364879 4.265893 4.096645 14 H 5.430346 5.807359 4.522951 3.759918 3.466472 15 H 1.073391 2.387083 4.035913 4.154722 3.839075 16 H 1.072735 3.039846 3.449316 3.688393 2.231668 11 12 13 14 15 11 H 0.000000 12 H 3.069668 0.000000 13 H 3.682226 2.415398 0.000000 14 H 2.416823 3.042294 1.824431 0.000000 15 H 5.122882 3.706603 6.117716 6.425847 0.000000 16 H 3.761431 2.588178 4.906324 5.036323 1.819398 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 -1.799259 0.119651 -0.426847 2 6 0 -0.656882 1.090961 -0.206936 3 6 0 0.506967 0.575270 0.669962 4 6 0 1.324324 -0.479316 -0.038640 5 6 0 2.614556 -0.380488 -0.280004 6 6 0 -2.036239 -0.994294 0.233911 7 1 0 -2.487605 0.416744 -1.199831 8 1 0 -1.067643 1.991613 0.244752 9 1 0 -0.256544 1.384129 -1.172546 10 1 0 0.111751 0.182097 1.601218 11 1 0 1.147792 1.412527 0.923839 12 1 0 0.784263 -1.347630 -0.369312 13 1 0 3.153350 -1.151537 -0.797238 14 1 0 3.187776 0.474273 0.029870 15 1 0 -2.894126 -1.599767 0.011197 16 1 0 -1.399814 -1.353145 1.019372 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3666792 1.9595043 1.7380169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2139060354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615515 A.U. after 9 cycles Convg = 0.3636D-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 -0.000017779 0.000031822 -0.000034232 2 6 -0.000045352 -0.000067051 0.000020975 3 6 0.000087410 0.000019200 0.000036975 4 6 -0.000042835 0.000060985 -0.000070505 5 6 0.000015028 -0.000033031 0.000011571 6 6 -0.000007625 0.000011168 0.000004726 7 1 -0.000002817 -0.000014840 0.000005980 8 1 0.000018255 0.000006836 -0.000004679 9 1 0.000017074 0.000013668 0.000023326 10 1 -0.000021604 -0.000005457 -0.000024684 11 1 -0.000017080 0.000006101 -0.000013547 12 1 0.000017558 -0.000040595 0.000034610 13 1 0.000005728 0.000004054 0.000009405 14 1 -0.000002345 0.000005462 0.000004012 15 1 0.000013031 -0.000011154 -0.000004091 16 1 -0.000016647 0.000012831 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087410 RMS 0.000028304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071111 RMS 0.000018262 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.16D-06 DEPred=-2.44D-06 R= 8.86D-01 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0488D-02 Trust test= 8.86D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00171 0.00563 0.00738 0.01707 0.01944 Eigenvalues --- 0.03173 0.03208 0.03256 0.03966 0.04408 Eigenvalues --- 0.04751 0.05290 0.05450 0.09091 0.10022 Eigenvalues --- 0.12997 0.13468 0.15954 0.15989 0.16002 Eigenvalues --- 0.16022 0.16069 0.16220 0.20556 0.22371 Eigenvalues --- 0.23039 0.24805 0.28855 0.31160 0.32317 Eigenvalues --- 0.35109 0.35202 0.35296 0.35569 0.36350 Eigenvalues --- 0.36639 0.36790 0.36861 0.37059 0.37175 Eigenvalues --- 0.63112 0.644571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.19025544D-08. DIIS coeffs: 1.10543 -0.04513 -0.08946 0.03916 -0.01000 Iteration 1 RMS(Cart)= 0.00195470 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86394 0.00003 0.00004 0.00009 0.00013 2.86407 R2 2.48815 0.00000 0.00002 -0.00003 -0.00001 2.48815 R3 2.03494 -0.00001 -0.00002 -0.00003 -0.00005 2.03489 R4 2.92110 -0.00003 -0.00001 -0.00009 -0.00010 2.92100 R5 2.05618 -0.00001 0.00003 -0.00005 -0.00002 2.05616 R6 2.05157 0.00003 -0.00005 0.00010 0.00005 2.05162 R7 2.85489 0.00000 -0.00007 0.00002 -0.00004 2.85485 R8 2.05104 0.00003 0.00004 0.00002 0.00007 2.05111 R9 2.04938 -0.00001 -0.00003 0.00001 -0.00001 2.04937 R10 2.48750 0.00004 0.00003 0.00004 0.00006 2.48757 R11 2.03089 -0.00002 -0.00003 0.00000 -0.00003 2.03086 R12 2.02857 0.00000 0.00002 -0.00002 0.00000 2.02857 R13 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 R14 2.02841 0.00000 0.00000 0.00001 0.00001 2.02842 R15 2.02718 0.00000 0.00001 -0.00002 0.00000 2.02717 A1 2.22065 0.00000 -0.00011 0.00000 -0.00011 2.22054 A2 1.99235 -0.00001 0.00009 -0.00003 0.00006 1.99241 A3 2.06985 0.00000 0.00002 0.00004 0.00005 2.06990 A4 2.02199 0.00001 0.00004 -0.00013 -0.00009 2.02190 A5 1.88198 -0.00003 -0.00006 0.00002 -0.00004 1.88194 A6 1.89861 0.00001 0.00001 0.00005 0.00006 1.89867 A7 1.90169 0.00002 0.00003 0.00014 0.00016 1.90185 A8 1.89337 -0.00001 -0.00005 0.00008 0.00002 1.89339 A9 1.85971 -0.00001 0.00005 -0.00017 -0.00012 1.85959 A10 1.95428 0.00004 -0.00001 0.00009 0.00008 1.95436 A11 1.91073 -0.00001 0.00010 -0.00004 0.00006 1.91079 A12 1.89668 -0.00001 -0.00008 0.00004 -0.00003 1.89665 A13 1.92472 0.00000 0.00010 -0.00016 -0.00006 1.92466 A14 1.90607 -0.00001 -0.00009 0.00023 0.00014 1.90621 A15 1.86918 0.00000 -0.00002 -0.00017 -0.00019 1.86899 A16 2.16990 -0.00004 -0.00004 -0.00006 -0.00010 2.16979 A17 2.02244 0.00007 -0.00001 0.00030 0.00029 2.02272 A18 2.09071 -0.00003 0.00005 -0.00024 -0.00019 2.09052 A19 2.12514 0.00001 0.00002 0.00005 0.00008 2.12522 A20 2.12892 -0.00001 -0.00001 -0.00006 -0.00007 2.12885 A21 2.02913 0.00000 -0.00001 0.00000 -0.00001 2.02912 A22 2.11408 0.00001 0.00002 0.00005 0.00007 2.11414 A23 2.14561 -0.00001 -0.00002 -0.00004 -0.00005 2.14556 A24 2.02349 0.00000 0.00000 -0.00001 -0.00001 2.02348 D1 0.24411 0.00002 0.00296 0.00029 0.00325 0.24736 D2 -1.89127 0.00000 0.00295 0.00018 0.00313 -1.88814 D3 2.38161 0.00002 0.00292 0.00034 0.00326 2.38487 D4 -2.92594 0.00002 0.00282 0.00051 0.00334 -2.92260 D5 1.22187 0.00000 0.00281 0.00040 0.00322 1.22508 D6 -0.78844 0.00002 0.00279 0.00056 0.00335 -0.78509 D7 3.11418 0.00001 -0.00007 0.00035 0.00028 3.11446 D8 -0.02461 0.00002 -0.00032 0.00070 0.00038 -0.02423 D9 0.00216 0.00001 0.00007 0.00012 0.00019 0.00235 D10 -3.13663 0.00002 -0.00018 0.00047 0.00029 -3.13635 D11 1.24036 0.00003 0.00055 -0.00011 0.00044 1.24080 D12 -0.89980 0.00001 0.00036 0.00006 0.00042 -0.89938 D13 -2.93585 0.00002 0.00038 0.00026 0.00064 -2.93522 D14 -2.91791 0.00001 0.00051 -0.00006 0.00045 -2.91746 D15 1.22511 0.00000 0.00033 0.00011 0.00043 1.22555 D16 -0.81094 0.00001 0.00034 0.00031 0.00065 -0.81029 D17 -0.89990 0.00001 0.00055 -0.00015 0.00041 -0.89949 D18 -3.04006 0.00000 0.00037 0.00002 0.00039 -3.03967 D19 1.20707 0.00001 0.00039 0.00022 0.00061 1.20768 D20 2.11718 -0.00001 -0.00010 -0.00069 -0.00079 2.11639 D21 -1.00592 -0.00001 0.00007 -0.00079 -0.00073 -1.00664 D22 -2.03381 0.00000 0.00008 -0.00079 -0.00071 -2.03452 D23 1.12627 0.00001 0.00025 -0.00089 -0.00064 1.12563 D24 0.01567 -0.00001 0.00006 -0.00095 -0.00090 0.01478 D25 -3.10743 0.00000 0.00022 -0.00105 -0.00083 -3.10826 D26 -3.12968 0.00001 0.00014 0.00010 0.00024 -3.12943 D27 0.01327 0.00000 0.00002 0.00001 0.00003 0.01330 D28 -0.00726 0.00001 -0.00003 0.00021 0.00018 -0.00708 D29 3.13569 -0.00001 -0.00016 0.00012 -0.00003 3.13565 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008607 0.001800 NO RMS Displacement 0.001955 0.001200 NO Predicted change in Energy=-2.111626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440981 2.931263 -0.950656 2 6 0 1.028318 2.448816 0.425567 3 6 0 0.538860 0.984936 0.507744 4 6 0 1.669065 -0.000299 0.322757 5 6 0 2.012307 -0.911007 1.209102 6 6 0 1.193836 2.349795 -2.105835 7 1 0 1.971858 3.868117 -0.948345 8 1 0 0.239892 3.106131 0.786426 9 1 0 1.866800 2.570009 1.104494 10 1 0 -0.231289 0.818339 -0.238723 11 1 0 0.081731 0.825692 1.478191 12 1 0 2.220046 0.084637 -0.596019 13 1 0 2.830918 -1.584402 1.039501 14 1 0 1.489486 -1.023316 2.141448 15 1 0 1.513438 2.792906 -3.029786 16 1 0 0.666847 1.419170 -2.189359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515598 0.000000 3 C 2.594021 1.545726 0.000000 4 C 3.204320 2.533633 1.510719 0.000000 5 C 4.444549 3.587558 2.501509 1.316363 0.000000 6 C 1.316672 2.538740 3.020369 3.412748 4.721391 7 H 1.076815 2.189137 3.533612 4.083140 5.243686 8 H 2.119115 1.088071 2.160212 3.450716 4.411067 9 H 2.129664 1.085671 2.152207 2.693826 3.485627 10 H 2.787075 2.164797 1.085401 2.144009 3.181282 11 H 3.490028 2.153736 1.084479 2.130005 2.610681 12 H 2.972540 2.837816 2.203456 1.074683 2.071937 13 H 5.126781 4.460171 3.483933 2.091173 1.073475 14 H 5.020175 3.900336 2.757853 2.094385 1.074813 15 H 2.084987 3.506166 4.090559 4.366436 5.651196 16 H 2.102402 2.833491 2.734831 3.054515 4.334689 6 7 8 9 10 6 C 0.000000 7 H 2.061651 0.000000 8 H 3.138029 2.567053 0.000000 9 H 3.287489 2.431105 1.742247 0.000000 10 H 2.804006 3.828651 2.550869 3.045416 0.000000 11 H 4.050298 4.326317 2.388296 2.523642 1.745230 12 H 2.909226 3.807946 3.868022 3.032096 2.583607 13 H 5.296327 5.866812 5.364566 4.265311 4.096844 14 H 5.431823 5.805654 4.522157 3.758939 3.466694 15 H 1.073395 2.387178 4.035282 4.155336 3.838362 16 H 1.072733 3.039821 3.447234 3.689686 2.229939 11 12 13 14 15 11 H 0.000000 12 H 3.069838 0.000000 13 H 3.682259 2.415322 0.000000 14 H 2.416715 3.042204 1.824429 0.000000 15 H 5.122653 3.709075 6.120104 6.426957 0.000000 16 H 3.761051 2.594637 4.912249 5.039679 1.819391 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 -1.798821 0.119788 -0.427868 2 6 0 -0.656317 1.090741 -0.206571 3 6 0 0.506924 0.573969 0.670405 4 6 0 1.324785 -0.479740 -0.038872 5 6 0 2.615047 -0.380099 -0.279920 6 6 0 -2.038095 -0.992929 0.234124 7 1 0 -2.484973 0.416004 -1.203099 8 1 0 -1.067177 1.991098 0.245589 9 1 0 -0.255430 1.384728 -1.171735 10 1 0 0.111153 0.179634 1.600975 11 1 0 1.147455 1.410956 0.925880 12 1 0 0.785368 -1.348088 -0.370452 13 1 0 3.154337 -1.150339 -0.797844 14 1 0 3.187743 0.474714 0.030787 15 1 0 -2.895624 -1.598449 0.010146 16 1 0 -1.403988 -1.350639 1.021975 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3709682 1.9583360 1.7377336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2040378468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615739 A.U. after 8 cycles Convg = 0.9448D-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 0.000008068 0.000002546 -0.000008322 2 6 -0.000007987 -0.000012056 0.000007876 3 6 0.000011740 0.000001930 0.000005224 4 6 -0.000013223 0.000014009 -0.000011147 5 6 0.000002806 0.000004700 0.000007568 6 6 -0.000009340 0.000006007 0.000004382 7 1 0.000003556 -0.000000237 0.000000607 8 1 -0.000002163 -0.000002328 0.000001283 9 1 0.000004032 0.000000711 -0.000005464 10 1 -0.000001174 0.000001450 -0.000004015 11 1 0.000001702 -0.000009342 -0.000000581 12 1 -0.000000803 -0.000002348 0.000000850 13 1 -0.000001717 0.000001476 -0.000001218 14 1 -0.000001365 -0.000000715 0.000003368 15 1 0.000001944 -0.000001793 0.000001217 16 1 0.000003925 -0.000004009 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014009 RMS 0.000005696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021792 RMS 0.000004446 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.24D-07 DEPred=-2.11D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.38D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00163 0.00509 0.00760 0.01700 0.01946 Eigenvalues --- 0.03177 0.03204 0.03280 0.04025 0.04429 Eigenvalues --- 0.04694 0.05309 0.05532 0.09093 0.10002 Eigenvalues --- 0.12977 0.13538 0.15948 0.15989 0.16001 Eigenvalues --- 0.16019 0.16096 0.16131 0.20655 0.22444 Eigenvalues --- 0.22816 0.24907 0.28577 0.30929 0.32444 Eigenvalues --- 0.35111 0.35141 0.35308 0.35563 0.36352 Eigenvalues --- 0.36622 0.36794 0.36868 0.37062 0.37195 Eigenvalues --- 0.63135 0.644291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.95080 0.07860 -0.01593 -0.02118 0.00770 Iteration 1 RMS(Cart)= 0.00036993 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86407 0.00001 0.00000 0.00003 0.00004 2.86410 R2 2.48815 0.00000 0.00001 -0.00001 0.00000 2.48814 R3 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R4 2.92100 -0.00001 -0.00001 -0.00003 -0.00004 2.92096 R5 2.05616 0.00000 0.00001 -0.00001 0.00000 2.05616 R6 2.05162 0.00000 -0.00001 0.00001 0.00000 2.05162 R7 2.85485 -0.00002 -0.00002 -0.00005 -0.00007 2.85478 R8 2.05111 0.00000 0.00001 0.00000 0.00001 2.05112 R9 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R10 2.48757 0.00000 0.00000 0.00000 0.00001 2.48757 R11 2.03086 0.00000 0.00000 0.00000 -0.00001 2.03085 R12 2.02857 0.00000 0.00000 -0.00001 -0.00001 2.02857 R13 2.03110 0.00000 0.00000 0.00001 0.00001 2.03111 R14 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R15 2.02717 0.00000 0.00000 0.00000 0.00000 2.02717 A1 2.22054 0.00000 -0.00002 0.00000 -0.00002 2.22052 A2 1.99241 0.00000 0.00002 -0.00001 0.00001 1.99242 A3 2.06990 0.00000 0.00000 0.00000 0.00001 2.06991 A4 2.02190 0.00000 0.00002 -0.00001 0.00001 2.02191 A5 1.88194 0.00000 -0.00001 0.00005 0.00004 1.88198 A6 1.89867 -0.00001 -0.00001 -0.00005 -0.00006 1.89860 A7 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A8 1.89339 0.00000 -0.00001 0.00001 0.00000 1.89339 A9 1.85959 0.00000 0.00002 0.00000 0.00002 1.85961 A10 1.95436 -0.00001 0.00000 -0.00003 -0.00003 1.95433 A11 1.91079 0.00000 0.00002 0.00001 0.00003 1.91082 A12 1.89665 0.00001 -0.00001 0.00005 0.00004 1.89669 A13 1.92466 0.00000 0.00001 0.00001 0.00002 1.92467 A14 1.90621 0.00000 -0.00002 -0.00004 -0.00005 1.90616 A15 1.86899 0.00000 0.00000 0.00000 0.00000 1.86898 A16 2.16979 -0.00001 -0.00001 -0.00004 -0.00005 2.16975 A17 2.02272 0.00001 -0.00001 0.00005 0.00004 2.02277 A18 2.09052 0.00000 0.00001 -0.00001 0.00000 2.09052 A19 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A20 2.12885 0.00000 0.00000 0.00000 0.00001 2.12885 A21 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A22 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A23 2.14556 0.00000 0.00000 0.00001 0.00001 2.14558 A24 2.02348 0.00000 0.00000 -0.00001 -0.00001 2.02347 D1 0.24736 0.00000 0.00033 0.00008 0.00041 0.24777 D2 -1.88814 0.00000 0.00033 0.00005 0.00038 -1.88777 D3 2.38487 0.00000 0.00032 0.00004 0.00036 2.38523 D4 -2.92260 0.00000 0.00031 0.00010 0.00041 -2.92219 D5 1.22508 0.00000 0.00031 0.00007 0.00037 1.22546 D6 -0.78509 0.00000 0.00030 0.00006 0.00036 -0.78473 D7 3.11446 0.00000 -0.00002 0.00006 0.00004 3.11450 D8 -0.02423 0.00000 -0.00007 -0.00003 -0.00009 -0.02433 D9 0.00235 0.00000 0.00000 0.00004 0.00004 0.00239 D10 -3.13635 -0.00001 -0.00005 -0.00004 -0.00009 -3.13644 D11 1.24080 0.00000 0.00002 -0.00007 -0.00005 1.24075 D12 -0.89938 0.00000 0.00000 -0.00007 -0.00007 -0.89945 D13 -2.93522 -0.00001 -0.00001 -0.00010 -0.00011 -2.93533 D14 -2.91746 0.00000 0.00002 -0.00001 0.00001 -2.91746 D15 1.22555 0.00000 0.00000 -0.00002 -0.00001 1.22553 D16 -0.81029 0.00000 0.00000 -0.00005 -0.00005 -0.81034 D17 -0.89949 0.00000 0.00003 0.00000 0.00003 -0.89947 D18 -3.03967 0.00000 0.00001 -0.00001 0.00000 -3.03967 D19 1.20768 0.00000 0.00001 -0.00004 -0.00003 1.20765 D20 2.11639 0.00000 0.00001 -0.00063 -0.00062 2.11577 D21 -1.00664 0.00000 0.00003 -0.00057 -0.00053 -1.00717 D22 -2.03452 0.00000 0.00004 -0.00063 -0.00060 -2.03512 D23 1.12563 0.00000 0.00006 -0.00057 -0.00051 1.12512 D24 0.01478 -0.00001 0.00003 -0.00065 -0.00062 0.01416 D25 -3.10826 0.00000 0.00005 -0.00058 -0.00053 -3.10879 D26 -3.12943 0.00000 0.00000 0.00002 0.00002 -3.12941 D27 0.01330 0.00000 -0.00001 0.00006 0.00005 0.01335 D28 -0.00708 0.00000 -0.00002 -0.00005 -0.00007 -0.00715 D29 3.13565 0.00000 -0.00003 -0.00001 -0.00004 3.13562 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.012891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3167 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5457 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0881 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5107 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0854 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0845 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3164 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0747 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0735 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0748 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,6) 127.2276 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.1566 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5967 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.8463 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.827 -DE/DX = 0.0 ! ! A6 A(1,2,9) 108.7855 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.9681 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.4834 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.5465 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9765 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.4802 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.6698 -DE/DX = 0.0 ! ! A13 A(4,3,10) 110.2747 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.2178 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.085 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.32 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.8935 -DE/DX = 0.0 ! ! A18 A(5,4,12) 119.778 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.7662 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.9739 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2599 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.1314 -DE/DX = 0.0 ! ! A23 A(1,6,16) 122.9317 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9367 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 14.1726 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -108.1827 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 136.6428 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -167.4526 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 70.192 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -44.9825 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 178.4454 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) -1.3884 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) 0.1344 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -179.6994 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 71.0925 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -51.5305 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -168.1754 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -167.1583 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 70.2187 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -46.4263 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -51.5373 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -174.1603 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 69.1948 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 121.2602 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) -57.6763 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -116.5695 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) 64.494 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 0.8466 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) -178.0899 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) -179.3034 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) 0.762 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) -0.4056 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) 179.6598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440981 2.931263 -0.950656 2 6 0 1.028318 2.448816 0.425567 3 6 0 0.538860 0.984936 0.507744 4 6 0 1.669065 -0.000299 0.322757 5 6 0 2.012307 -0.911007 1.209102 6 6 0 1.193836 2.349795 -2.105835 7 1 0 1.971858 3.868117 -0.948345 8 1 0 0.239892 3.106131 0.786426 9 1 0 1.866800 2.570009 1.104494 10 1 0 -0.231289 0.818339 -0.238723 11 1 0 0.081731 0.825692 1.478191 12 1 0 2.220046 0.084637 -0.596019 13 1 0 2.830918 -1.584402 1.039501 14 1 0 1.489486 -1.023316 2.141448 15 1 0 1.513438 2.792906 -3.029786 16 1 0 0.666847 1.419170 -2.189359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515598 0.000000 3 C 2.594021 1.545726 0.000000 4 C 3.204320 2.533633 1.510719 0.000000 5 C 4.444549 3.587558 2.501509 1.316363 0.000000 6 C 1.316672 2.538740 3.020369 3.412748 4.721391 7 H 1.076815 2.189137 3.533612 4.083140 5.243686 8 H 2.119115 1.088071 2.160212 3.450716 4.411067 9 H 2.129664 1.085671 2.152207 2.693826 3.485627 10 H 2.787075 2.164797 1.085401 2.144009 3.181282 11 H 3.490028 2.153736 1.084479 2.130005 2.610681 12 H 2.972540 2.837816 2.203456 1.074683 2.071937 13 H 5.126781 4.460171 3.483933 2.091173 1.073475 14 H 5.020175 3.900336 2.757853 2.094385 1.074813 15 H 2.084987 3.506166 4.090559 4.366436 5.651196 16 H 2.102402 2.833491 2.734831 3.054515 4.334689 6 7 8 9 10 6 C 0.000000 7 H 2.061651 0.000000 8 H 3.138029 2.567053 0.000000 9 H 3.287489 2.431105 1.742247 0.000000 10 H 2.804006 3.828651 2.550869 3.045416 0.000000 11 H 4.050298 4.326317 2.388296 2.523642 1.745230 12 H 2.909226 3.807946 3.868022 3.032096 2.583607 13 H 5.296327 5.866812 5.364566 4.265311 4.096844 14 H 5.431823 5.805654 4.522157 3.758939 3.466694 15 H 1.073395 2.387178 4.035282 4.155336 3.838362 16 H 1.072733 3.039821 3.447234 3.689686 2.229939 11 12 13 14 15 11 H 0.000000 12 H 3.069838 0.000000 13 H 3.682259 2.415322 0.000000 14 H 2.416715 3.042204 1.824429 0.000000 15 H 5.122653 3.709075 6.120104 6.426957 0.000000 16 H 3.761051 2.594637 4.912249 5.039679 1.819391 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 -1.798821 0.119788 -0.427868 2 6 0 -0.656317 1.090741 -0.206571 3 6 0 0.506924 0.573969 0.670405 4 6 0 1.324785 -0.479740 -0.038872 5 6 0 2.615047 -0.380099 -0.279920 6 6 0 -2.038095 -0.992929 0.234124 7 1 0 -2.484973 0.416004 -1.203099 8 1 0 -1.067177 1.991098 0.245589 9 1 0 -0.255430 1.384728 -1.171735 10 1 0 0.111153 0.179634 1.600975 11 1 0 1.147455 1.410956 0.925880 12 1 0 0.785368 -1.348088 -0.370452 13 1 0 3.154337 -1.150339 -0.797844 14 1 0 3.187743 0.474714 0.030787 15 1 0 -2.895624 -1.598449 0.010146 16 1 0 -1.403988 -1.350639 1.021975 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3709682 1.9583360 1.7377336 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16844 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97540 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73677 -0.66511 -0.62565 -0.60943 Alpha occ. eigenvalues -- -0.59615 -0.55348 -0.52492 -0.50021 -0.47580 Alpha occ. eigenvalues -- -0.46445 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18847 0.19532 0.27460 0.29113 0.30967 Alpha virt. eigenvalues -- 0.32083 0.33598 0.35587 0.37050 0.38340 Alpha virt. eigenvalues -- 0.38583 0.40855 0.41996 0.51302 0.51742 Alpha virt. eigenvalues -- 0.59877 0.62281 0.84388 0.91482 0.93317 Alpha virt. eigenvalues -- 0.96478 0.98614 1.01180 1.03128 1.05966 Alpha virt. eigenvalues -- 1.07258 1.10388 1.11511 1.12185 1.13780 Alpha virt. eigenvalues -- 1.18128 1.20420 1.30082 1.33296 1.33921 Alpha virt. eigenvalues -- 1.37846 1.39151 1.39462 1.40810 1.43769 Alpha virt. eigenvalues -- 1.45595 1.47229 1.59943 1.64423 1.66549 Alpha virt. eigenvalues -- 1.73576 1.75848 1.99748 2.06038 2.29478 Alpha virt. eigenvalues -- 2.54710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257836 0.264580 -0.071683 0.001989 0.000150 0.543316 2 C 0.264580 5.452430 0.254588 -0.092444 0.000550 -0.069924 3 C -0.071683 0.254588 5.435310 0.270645 -0.080279 -0.004267 4 C 0.001989 -0.092444 0.270645 5.292442 0.543265 -0.000785 5 C 0.000150 0.000550 -0.080279 0.543265 5.197621 0.000082 6 C 0.543316 -0.069924 -0.004267 -0.000785 0.000082 5.213207 7 H 0.403746 -0.040846 0.002176 -0.000076 0.000000 -0.045093 8 H -0.049789 0.384890 -0.039093 0.003912 -0.000017 -0.000074 9 H -0.047588 0.381810 -0.042941 -0.001034 0.000793 0.001859 10 H -0.002215 -0.046599 0.384662 -0.047955 0.000427 0.000830 11 H 0.003142 -0.039842 0.396043 -0.051083 0.001765 -0.000040 12 H 0.002489 -0.001422 -0.037766 0.396214 -0.039347 0.001915 13 H 0.000001 -0.000075 0.002684 -0.051676 0.396615 0.000000 14 H -0.000001 0.000033 -0.001777 -0.054724 0.399621 0.000000 15 H -0.051109 0.002439 0.000041 -0.000007 0.000000 0.397769 16 H -0.051210 -0.002592 -0.000063 -0.000088 0.000026 0.398278 7 8 9 10 11 12 1 C 0.403746 -0.049789 -0.047588 -0.002215 0.003142 0.002489 2 C -0.040846 0.384890 0.381810 -0.046599 -0.039842 -0.001422 3 C 0.002176 -0.039093 -0.042941 0.384662 0.396043 -0.037766 4 C -0.000076 0.003912 -0.001034 -0.047955 -0.051083 0.396214 5 C 0.000000 -0.000017 0.000793 0.000427 0.001765 -0.039347 6 C -0.045093 -0.000074 0.001859 0.000830 -0.000040 0.001915 7 H 0.460181 0.000125 -0.001424 0.000005 -0.000028 -0.000002 8 H 0.000125 0.502875 -0.026784 -0.000846 -0.002525 0.000018 9 H -0.001424 -0.026784 0.505608 0.003361 -0.000656 0.000056 10 H 0.000005 -0.000846 0.003361 0.507659 -0.023893 -0.000471 11 H -0.000028 -0.002525 -0.000656 -0.023893 0.491212 0.002104 12 H -0.000002 0.000018 0.000056 -0.000471 0.002104 0.440917 13 H 0.000000 0.000001 -0.000012 -0.000063 0.000066 -0.001927 14 H 0.000000 -0.000002 0.000054 0.000083 0.002422 0.002184 15 H -0.002687 -0.000059 -0.000046 -0.000023 0.000000 0.000035 16 H 0.002263 0.000066 0.000039 0.001448 0.000021 0.000119 13 14 15 16 1 C 0.000001 -0.000001 -0.051109 -0.051210 2 C -0.000075 0.000033 0.002439 -0.002592 3 C 0.002684 -0.001777 0.000041 -0.000063 4 C -0.051676 -0.054724 -0.000007 -0.000088 5 C 0.396615 0.399621 0.000000 0.000026 6 C 0.000000 0.000000 0.397769 0.398278 7 H 0.000000 0.000000 -0.002687 0.002263 8 H 0.000001 -0.000002 -0.000059 0.000066 9 H -0.000012 0.000054 -0.000046 0.000039 10 H -0.000063 0.000083 -0.000023 0.001448 11 H 0.000066 0.002422 0.000000 0.000021 12 H -0.001927 0.002184 0.000035 0.000119 13 H 0.467614 -0.021928 0.000000 0.000000 14 H -0.021928 0.472487 0.000000 0.000000 15 H 0.000000 0.000000 0.463655 -0.022113 16 H 0.000000 0.000000 -0.022113 0.465354 Mulliken atomic charges: 1 1 C -0.203653 2 C -0.447576 3 C -0.468278 4 C -0.208593 5 C -0.421272 6 C -0.437072 7 H 0.221660 8 H 0.227303 9 H 0.226907 10 H 0.223590 11 H 0.221290 12 H 0.234887 13 H 0.208700 14 H 0.201548 15 H 0.212105 16 H 0.208454 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018007 2 C 0.006633 3 C -0.023398 4 C 0.026294 5 C -0.011024 6 C -0.016513 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2283 Y= 0.3785 Z= -0.0424 Tot= 0.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7161 YY= -37.6423 ZZ= -40.0135 XY= 0.8754 XZ= 0.7017 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0746 YY= 1.1483 ZZ= -1.2229 XY= 0.8754 XZ= 0.7017 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4477 YYY= 0.5189 ZZZ= 0.6896 XYY= -1.0290 XXY= -1.1199 XXZ= -6.7425 XZZ= -2.3312 YZZ= 0.7186 YYZ= 0.3016 XYZ= 4.2570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1154 YYYY= -195.5724 ZZZZ= -100.8351 XXXY= 13.6300 XXXZ= 6.6862 YYYX= 2.3394 YYYZ= 2.2305 ZZZX= 2.7135 ZZZY= -2.5297 XXYY= -146.2952 XXZZ= -145.7768 YYZZ= -49.1438 XXYZ= 6.1575 YYXZ= -3.9347 ZZXY= -1.4545 N-N= 2.192040378468D+02 E-N=-9.765957132432D+02 KE= 2.312730220313D+02 1|1|UNPC-CH-LAPTOP-19|FOpt|RHF|3-21G|C6H10|PB307|23-Mar-2010|0||# opt hf/3-21g geom=connectivity||[No Title]||0,1|C,1.4409808659,2.931263449 9,-0.9506564361|C,1.028318316,2.4488163844,0.4255673529|C,0.5388601171 ,0.9849359764,0.5077437087|C,1.6690653704,-0.0002993693,0.3227569047|C ,2.0123068291,-0.9110074133,1.2091016108|C,1.1938362855,2.3497951193,- 2.1058352243|H,1.9718584104,3.8681172104,-0.948345432|H,0.2398917119,3 .1061314033,0.7864256865|H,1.8668004772,2.5700094034,1.1044937216|H,-0 .2312888184,0.8183390969,-0.2387227946|H,0.0817307158,0.8256917988,1.4 781913251|H,2.2200464642,0.0846368109,-0.5960193817|H,2.8309180107,-1. 5844015404,1.0395012669|H,1.4894859291,-1.0233158491,2.1414475405|H,1. 5134378229,2.7929064579,-3.0297856659|H,0.666846822,1.4191704604,-2.18 93589932||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6896157|RMSD=9.44 8e-009|RMSF=5.696e-006|Dipole=-0.048222,0.1538399,0.0672852|Quadrupole =-0.8432957,-0.1066026,0.9498983,0.1779712,-0.7929905,0.0458401|PG=C01 [X(C6H10)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 23 19:58:51 2010.