Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Oct-2013 ****************************************** Default route: MaxDisk=10GB --------------------------------------------- # opt=tight hf/3-21g nosymm geom=connectivity --------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.54219 0.0273 0.27496 H -1.78483 -0.05869 1.32137 H -1.71319 1.2075 -1.44529 H -2.51265 1.86715 0.05681 C -1.94246 1.08221 -0.40251 C -0.72197 -1.10475 -0.28967 H -1.1955 -2.05067 -0.04299 H -0.67612 -1.03286 -1.37092 C 1.54219 0.02729 -0.27496 H 1.78483 -0.05871 -1.32137 H 0.67611 -1.03287 1.37092 H 1.19547 -2.05068 0.04299 C 0.72196 -1.10476 0.28967 C 1.94247 1.08219 0.40251 H 2.51267 1.86713 -0.05681 H 1.7132 1.20749 1.44529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0776 estimate D2E/DX2 ! ! R2 R(1,5) 1.3161 estimate D2E/DX2 ! ! R3 R(1,6) 1.5077 estimate D2E/DX2 ! ! R4 R(3,5) 1.075 estimate D2E/DX2 ! ! R5 R(4,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.0862 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,13) 1.5558 estimate D2E/DX2 ! ! R9 R(9,10) 1.0776 estimate D2E/DX2 ! ! R10 R(9,13) 1.5077 estimate D2E/DX2 ! ! R11 R(9,14) 1.3161 estimate D2E/DX2 ! ! R12 R(11,13) 1.0846 estimate D2E/DX2 ! ! R13 R(12,13) 1.0862 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.693 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2289 estimate D2E/DX2 ! ! A3 A(5,1,6) 125.0672 estimate D2E/DX2 ! ! A4 A(1,5,3) 121.8634 estimate D2E/DX2 ! ! A5 A(1,5,4) 121.8324 estimate D2E/DX2 ! ! A6 A(3,5,4) 116.3038 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3697 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.2777 estimate D2E/DX2 ! ! A9 A(1,6,13) 111.4355 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6112 estimate D2E/DX2 ! ! A11 A(7,6,13) 108.6645 estimate D2E/DX2 ! ! A12 A(8,6,13) 109.3891 estimate D2E/DX2 ! ! A13 A(10,9,13) 115.2289 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.693 estimate D2E/DX2 ! ! A15 A(13,9,14) 125.0673 estimate D2E/DX2 ! ! A16 A(6,13,9) 111.4355 estimate D2E/DX2 ! ! A17 A(6,13,11) 109.3892 estimate D2E/DX2 ! ! A18 A(6,13,12) 108.6644 estimate D2E/DX2 ! ! A19 A(9,13,11) 110.2776 estimate D2E/DX2 ! ! A20 A(9,13,12) 109.3697 estimate D2E/DX2 ! ! A21 A(11,13,12) 107.6112 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8324 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8633 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3038 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 179.4905 estimate D2E/DX2 ! ! D2 D(2,1,5,4) -0.2556 estimate D2E/DX2 ! ! D3 D(6,1,5,3) 0.75 estimate D2E/DX2 ! ! D4 D(6,1,5,4) -178.9961 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 51.6466 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 169.7971 estimate D2E/DX2 ! ! D7 D(2,1,6,13) -68.5163 estimate D2E/DX2 ! ! D8 D(5,1,6,7) -129.5629 estimate D2E/DX2 ! ! D9 D(5,1,6,8) -11.4124 estimate D2E/DX2 ! ! D10 D(5,1,6,13) 110.2742 estimate D2E/DX2 ! ! D11 D(1,6,13,9) -72.4604 estimate D2E/DX2 ! ! D12 D(1,6,13,11) 49.7403 estimate D2E/DX2 ! ! D13 D(1,6,13,12) 166.9619 estimate D2E/DX2 ! ! D14 D(7,6,13,9) 166.9619 estimate D2E/DX2 ! ! D15 D(7,6,13,11) -70.8374 estimate D2E/DX2 ! ! D16 D(7,6,13,12) 46.3842 estimate D2E/DX2 ! ! D17 D(8,6,13,9) 49.7402 estimate D2E/DX2 ! ! D18 D(8,6,13,11) 171.9409 estimate D2E/DX2 ! ! D19 D(8,6,13,12) -70.8375 estimate D2E/DX2 ! ! D20 D(10,9,13,6) -68.5162 estimate D2E/DX2 ! ! D21 D(10,9,13,11) 169.7971 estimate D2E/DX2 ! ! D22 D(10,9,13,12) 51.6467 estimate D2E/DX2 ! ! D23 D(14,9,13,6) 110.2741 estimate D2E/DX2 ! ! D24 D(14,9,13,11) -11.4126 estimate D2E/DX2 ! ! D25 D(14,9,13,12) -129.563 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -0.2556 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 179.4903 estimate D2E/DX2 ! ! D28 D(13,9,14,15) -178.9959 estimate D2E/DX2 ! ! D29 D(13,9,14,16) 0.75 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 -1.542189 0.027303 0.274963 2 1 0 -1.784827 -0.058690 1.321367 3 1 0 -1.713186 1.207503 -1.445292 4 1 0 -2.512653 1.867153 0.056805 5 6 0 -1.942462 1.082208 -0.402511 6 6 0 -0.721967 -1.104753 -0.289668 7 1 0 -1.195495 -2.050669 -0.042986 8 1 0 -0.676115 -1.032859 -1.370920 9 6 0 1.542190 0.027287 -0.274962 10 1 0 1.784827 -0.058708 -1.321367 11 1 0 0.676105 -1.032866 1.370920 12 1 0 1.195474 -2.050681 0.042986 13 6 0 0.721956 -1.104760 0.289668 14 6 0 1.942473 1.082188 0.402511 15 1 0 2.512671 1.867128 -0.056805 16 1 0 1.713196 1.207486 1.445291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077604 0.000000 3 H 2.093177 3.043481 0.000000 4 H 2.091517 2.416137 1.824988 0.000000 5 C 1.316060 2.073223 1.075016 1.073419 0.000000 6 C 1.507688 2.195302 2.768485 3.486951 2.507018 7 H 2.130553 2.485307 3.584711 4.134512 3.240700 8 H 2.140785 3.070286 2.469872 3.717706 2.648577 9 C 3.133020 3.691165 3.655141 4.465079 3.643066 10 H 3.691166 4.441449 3.722196 4.906795 4.004831 11 H 2.691822 2.647199 4.319608 4.506128 3.804667 12 H 3.444797 3.805848 4.614221 5.394425 4.456468 13 C 2.531430 2.905620 3.779757 4.398771 3.515830 14 C 3.643065 4.004830 4.098039 4.536941 3.967465 15 H 4.465077 4.906793 4.496762 5.026608 4.536940 16 H 3.655138 3.722193 4.482808 4.496760 4.098036 6 7 8 9 10 6 C 0.000000 7 H 1.086203 0.000000 8 H 1.084609 1.751885 0.000000 9 C 2.531430 3.444798 2.691823 0.000000 10 H 2.905620 3.805849 2.647199 1.077604 0.000000 11 H 2.171941 2.556940 3.057153 2.140784 3.070286 12 H 2.163797 2.392514 2.556939 2.130552 2.485307 13 C 1.555810 2.163798 2.171940 1.507687 2.195303 14 C 3.515830 4.456468 3.804666 1.316059 2.073222 15 H 4.398771 5.394425 4.506127 2.091516 2.416137 16 H 3.779755 4.614220 4.319606 2.093175 3.043481 11 12 13 14 15 11 H 0.000000 12 H 1.751885 0.000000 13 C 1.084609 1.086203 0.000000 14 C 2.648576 3.240700 2.507018 0.000000 15 H 3.717706 4.134512 3.486950 1.073419 0.000000 16 H 2.469872 3.584710 2.768484 1.075015 1.824988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2724387 2.4267200 1.8826766 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1058972874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691163737 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16875 -11.16865 -11.16806 -11.16782 -11.15416 Alpha occ. eigenvalues -- -11.15413 -1.09819 -1.04655 -0.97546 -0.86599 Alpha occ. eigenvalues -- -0.75534 -0.75452 -0.65099 -0.63518 -0.60180 Alpha occ. eigenvalues -- -0.58781 -0.55924 -0.51398 -0.50586 -0.46974 Alpha occ. eigenvalues -- -0.46761 -0.36050 -0.35568 Alpha virt. eigenvalues -- 0.18758 0.19690 0.28688 0.29406 0.30425 Alpha virt. eigenvalues -- 0.33036 0.33229 0.34898 0.36972 0.37784 Alpha virt. eigenvalues -- 0.38254 0.38656 0.43396 0.50852 0.52620 Alpha virt. eigenvalues -- 0.59608 0.61692 0.85821 0.88090 0.93350 Alpha virt. eigenvalues -- 0.93752 0.95659 1.02058 1.03431 1.05906 Alpha virt. eigenvalues -- 1.08399 1.09103 1.11542 1.12237 1.14957 Alpha virt. eigenvalues -- 1.19597 1.22201 1.28645 1.30622 1.34674 Alpha virt. eigenvalues -- 1.34908 1.36717 1.39934 1.40122 1.44332 Alpha virt. eigenvalues -- 1.46029 1.49224 1.62738 1.63203 1.67441 Alpha virt. eigenvalues -- 1.71202 1.78833 1.97694 2.14887 2.31940 Alpha virt. eigenvalues -- 2.48571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272506 0.398942 -0.054199 -0.051227 0.546093 0.272003 2 H 0.398942 0.463351 0.002327 -0.002172 -0.041023 -0.041251 3 H -0.054199 0.002327 0.469751 -0.021792 0.399556 -0.002061 4 H -0.051227 -0.002172 -0.021792 0.468693 0.396073 0.002594 5 C 0.546093 -0.041023 0.399556 0.396073 5.184697 -0.079910 6 C 0.272003 -0.041251 -0.002061 0.002594 -0.079910 5.459707 7 H -0.047673 -0.000918 0.000053 -0.000060 0.001507 0.387408 8 H -0.048767 0.002240 0.002270 0.000046 0.001591 0.391259 9 C -0.000471 0.000110 0.000187 0.000011 0.000945 -0.092604 10 H 0.000110 0.000007 0.000033 0.000000 -0.000007 0.000058 11 H -0.001995 0.001743 0.000010 -0.000001 0.000205 -0.041412 12 H 0.003876 -0.000039 0.000000 0.000001 -0.000043 -0.044009 13 C -0.092604 0.000058 -0.000023 -0.000069 0.000667 0.243308 14 C 0.000945 -0.000007 0.000034 0.000023 0.000337 0.000667 15 H 0.000011 0.000000 0.000000 0.000000 0.000023 -0.000069 16 H 0.000187 0.000033 0.000002 0.000000 0.000034 -0.000023 7 8 9 10 11 12 1 C -0.047673 -0.048767 -0.000471 0.000110 -0.001995 0.003876 2 H -0.000918 0.002240 0.000110 0.000007 0.001743 -0.000039 3 H 0.000053 0.002270 0.000187 0.000033 0.000010 0.000000 4 H -0.000060 0.000046 0.000011 0.000000 -0.000001 0.000001 5 C 0.001507 0.001591 0.000945 -0.000007 0.000205 -0.000043 6 C 0.387408 0.391259 -0.092604 0.000058 -0.041412 -0.044009 7 H 0.505381 -0.023483 0.003876 -0.000039 -0.000491 -0.001750 8 H -0.023483 0.498361 -0.001995 0.001743 0.002857 -0.000491 9 C 0.003876 -0.001995 5.272507 0.398942 -0.048768 -0.047673 10 H -0.000039 0.001743 0.398942 0.463351 0.002240 -0.000918 11 H -0.000491 0.002857 -0.048768 0.002240 0.498361 -0.023483 12 H -0.001750 -0.000491 -0.047673 -0.000918 -0.023483 0.505381 13 C -0.044009 -0.041412 0.272003 -0.041251 0.391259 0.387408 14 C -0.000043 0.000205 0.546093 -0.041023 0.001591 0.001507 15 H 0.000001 -0.000001 -0.051227 -0.002172 0.000046 -0.000060 16 H 0.000000 0.000010 -0.054199 0.002327 0.002270 0.000053 13 14 15 16 1 C -0.092604 0.000945 0.000011 0.000187 2 H 0.000058 -0.000007 0.000000 0.000033 3 H -0.000023 0.000034 0.000000 0.000002 4 H -0.000069 0.000023 0.000000 0.000000 5 C 0.000667 0.000337 0.000023 0.000034 6 C 0.243308 0.000667 -0.000069 -0.000023 7 H -0.044009 -0.000043 0.000001 0.000000 8 H -0.041412 0.000205 -0.000001 0.000010 9 C 0.272003 0.546093 -0.051227 -0.054199 10 H -0.041251 -0.041023 -0.002172 0.002327 11 H 0.391259 0.001591 0.000046 0.002270 12 H 0.387408 0.001507 -0.000060 0.000053 13 C 5.459707 -0.079910 0.002594 -0.002061 14 C -0.079910 5.184697 0.396073 0.399556 15 H 0.002594 0.396073 0.468693 -0.021792 16 H -0.002061 0.399556 -0.021792 0.469751 Mulliken charges: 1 1 C -0.197736 2 H 0.216602 3 H 0.203853 4 H 0.207882 5 C -0.410745 6 C -0.455664 7 H 0.220241 8 H 0.215567 9 C -0.197736 10 H 0.216601 11 H 0.215567 12 H 0.220241 13 C -0.455665 14 C -0.410745 15 H 0.207882 16 H 0.203853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018866 5 C 0.000990 6 C -0.019856 9 C 0.018866 13 C -0.019856 14 C 0.000990 Electronic spatial extent (au): = 704.8981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3323 Z= 0.0000 Tot= 0.3323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9602 YY= -37.7804 ZZ= -36.6528 XY= 0.0000 XZ= -1.4335 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1624 YY= 1.0174 ZZ= 2.1450 XY= 0.0000 XZ= -1.4335 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0483 ZZZ= 0.0000 XYY= -0.0001 XXY= 6.2783 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1434 YYZ= 0.0000 XYZ= 1.1204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.2035 YYYY= -271.8449 ZZZZ= -97.4219 XXXY= 0.0013 XXXZ= -37.8457 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= -23.0460 ZZZY= 0.0001 XXYY= -128.7169 XXZZ= -112.8374 YYZZ= -64.1632 XXYZ= 0.0001 YYXZ= -8.1967 ZZXY= 0.0002 N-N= 2.201058972874D+02 E-N=-9.784949296104D+02 KE= 2.312728153320D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209362 0.000767324 -0.000224708 2 1 0.000144489 0.000176669 -0.000442978 3 1 -0.000137207 -0.000202842 0.000491861 4 1 0.000022576 0.000008917 -0.000004401 5 6 -0.000126080 -0.000775305 -0.000070128 6 6 -0.000023749 0.000019025 0.000021146 7 1 0.000014504 0.000018413 0.000000763 8 1 -0.000006293 -0.000012059 0.000039994 9 6 0.000209256 0.000766926 0.000223169 10 1 -0.000144557 0.000176621 0.000443599 11 1 0.000006220 -0.000012063 -0.000039942 12 1 -0.000014426 0.000018407 -0.000000760 13 6 0.000023739 0.000018521 -0.000020949 14 6 0.000126138 -0.000774588 0.000070418 15 1 -0.000022538 0.000008808 0.000004418 16 1 0.000137290 -0.000202771 -0.000491501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775305 RMS 0.000278271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202502 RMS 0.000356014 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00664 0.00664 0.01729 0.01729 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04193 Eigenvalues --- 0.04193 0.05438 0.05438 0.09127 0.09127 Eigenvalues --- 0.12692 0.12692 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21955 0.21955 Eigenvalues --- 0.22001 0.22001 0.27163 0.31584 0.31584 Eigenvalues --- 0.35255 0.35255 0.35443 0.35443 0.36285 Eigenvalues --- 0.36285 0.36603 0.36603 0.36801 0.36801 Eigenvalues --- 0.62923 0.62923 RFO step: Lambda=-1.81464682D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05044569 RMS(Int)= 0.00087739 Iteration 2 RMS(Cart)= 0.00127570 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03638 -0.00048 0.00000 -0.00131 -0.00131 2.03506 R2 2.48699 -0.00092 0.00000 -0.00146 -0.00146 2.48553 R3 2.84912 0.00005 0.00000 0.00017 0.00017 2.84929 R4 2.03149 -0.00053 0.00000 -0.00145 -0.00145 2.03004 R5 2.02847 -0.00001 0.00000 -0.00002 -0.00002 2.02845 R6 2.05263 -0.00002 0.00000 -0.00006 -0.00006 2.05256 R7 2.04961 -0.00004 0.00000 -0.00012 -0.00012 2.04950 R8 2.94005 0.00037 0.00000 0.00135 0.00135 2.94141 R9 2.03638 -0.00048 0.00000 -0.00132 -0.00132 2.03506 R10 2.84912 0.00005 0.00000 0.00017 0.00017 2.84929 R11 2.48699 -0.00092 0.00000 -0.00146 -0.00146 2.48553 R12 2.04961 -0.00004 0.00000 -0.00012 -0.00012 2.04950 R13 2.05263 -0.00002 0.00000 -0.00006 -0.00006 2.05256 R14 2.02847 -0.00001 0.00000 -0.00002 -0.00002 2.02845 R15 2.03148 -0.00053 0.00000 -0.00145 -0.00145 2.03004 A1 2.08904 -0.00007 0.00000 -0.00042 -0.00044 2.08860 A2 2.01112 0.00013 0.00000 0.00080 0.00078 2.01191 A3 2.18284 -0.00005 0.00000 -0.00019 -0.00021 2.18263 A4 2.12692 -0.00016 0.00000 -0.00097 -0.00097 2.12595 A5 2.12638 0.00009 0.00000 0.00054 0.00053 2.12691 A6 2.02988 0.00007 0.00000 0.00044 0.00044 2.03032 A7 1.90886 -0.00024 0.00000 -0.00138 -0.00137 1.90749 A8 1.92471 -0.00048 0.00000 -0.00114 -0.00116 1.92355 A9 1.94492 0.00120 0.00000 0.00602 0.00602 1.95093 A10 1.87817 0.00016 0.00000 -0.00112 -0.00113 1.87704 A11 1.89655 -0.00059 0.00000 -0.00421 -0.00420 1.89235 A12 1.90920 -0.00009 0.00000 0.00153 0.00153 1.91073 A13 2.01112 0.00013 0.00000 0.00080 0.00078 2.01191 A14 2.08904 -0.00007 0.00000 -0.00042 -0.00044 2.08860 A15 2.18284 -0.00005 0.00000 -0.00019 -0.00021 2.18263 A16 1.94492 0.00120 0.00000 0.00602 0.00601 1.95093 A17 1.90920 -0.00009 0.00000 0.00153 0.00152 1.91073 A18 1.89655 -0.00059 0.00000 -0.00421 -0.00420 1.89235 A19 1.92471 -0.00048 0.00000 -0.00114 -0.00116 1.92355 A20 1.90886 -0.00024 0.00000 -0.00138 -0.00137 1.90749 A21 1.87817 0.00016 0.00000 -0.00112 -0.00113 1.87704 A22 2.12638 0.00009 0.00000 0.00053 0.00053 2.12691 A23 2.12692 -0.00016 0.00000 -0.00097 -0.00097 2.12595 A24 2.02988 0.00007 0.00000 0.00044 0.00044 2.03032 D1 3.13270 0.00017 0.00000 0.00785 0.00785 3.14055 D2 -0.00446 0.00011 0.00000 0.00596 0.00596 0.00149 D3 0.01309 -0.00001 0.00000 -0.00287 -0.00286 0.01023 D4 -3.12407 -0.00007 0.00000 -0.00476 -0.00475 -3.12882 D5 0.90140 0.00020 0.00000 0.03207 0.03206 0.93347 D6 2.96352 -0.00004 0.00000 0.02917 0.02917 2.99269 D7 -1.19583 0.00033 0.00000 0.03440 0.03440 -1.16143 D8 -2.26130 0.00038 0.00000 0.04234 0.04234 -2.21896 D9 -0.19918 0.00014 0.00000 0.03945 0.03945 -0.15973 D10 1.92465 0.00051 0.00000 0.04468 0.04468 1.96933 D11 -1.26467 0.00004 0.00000 0.03103 0.03102 -1.23366 D12 0.86813 0.00017 0.00000 0.03462 0.03462 0.90275 D13 2.91404 -0.00003 0.00000 0.03174 0.03174 2.94577 D14 2.91404 -0.00003 0.00000 0.03174 0.03174 2.94577 D15 -1.23635 0.00011 0.00000 0.03534 0.03534 -1.20100 D16 0.80956 -0.00009 0.00000 0.03246 0.03246 0.84202 D17 0.86813 0.00017 0.00000 0.03463 0.03462 0.90275 D18 3.00093 0.00030 0.00000 0.03822 0.03823 3.03917 D19 -1.23635 0.00011 0.00000 0.03534 0.03535 -1.20100 D20 -1.19583 0.00033 0.00000 0.03440 0.03440 -1.16144 D21 2.96352 -0.00004 0.00000 0.02917 0.02917 2.99269 D22 0.90140 0.00020 0.00000 0.03206 0.03206 0.93347 D23 1.92465 0.00051 0.00000 0.04468 0.04468 1.96933 D24 -0.19919 0.00014 0.00000 0.03945 0.03945 -0.15973 D25 -2.26130 0.00038 0.00000 0.04234 0.04234 -2.21896 D26 -0.00446 0.00011 0.00000 0.00596 0.00596 0.00149 D27 3.13270 0.00017 0.00000 0.00785 0.00785 3.14055 D28 -3.12407 -0.00007 0.00000 -0.00476 -0.00476 -3.12883 D29 0.01309 -0.00001 0.00000 -0.00286 -0.00286 0.01023 Item Value Threshold Converged? Maximum Force 0.001203 0.000015 NO RMS Force 0.000356 0.000010 NO Maximum Displacement 0.155544 0.000060 NO RMS Displacement 0.050285 0.000040 NO Predicted change in Energy=-9.325162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540559 0.045564 0.268570 2 1 0 -1.748866 -0.005608 1.323900 3 1 0 -1.795495 1.151554 -1.487916 4 1 0 -2.551862 1.858177 0.014640 5 6 0 -1.983967 1.065360 -0.433847 6 6 0 -0.725090 -1.096561 -0.282749 7 1 0 -1.197918 -2.037071 -0.015095 8 1 0 -0.691001 -1.044219 -1.365497 9 6 0 1.540559 0.045549 -0.268570 10 1 0 1.748866 -0.005626 -1.323900 11 1 0 0.690990 -1.044226 1.365497 12 1 0 1.197898 -2.037083 0.015095 13 6 0 0.725078 -1.096568 0.282749 14 6 0 1.983977 1.065340 0.433847 15 1 0 2.551881 1.858152 -0.014639 16 1 0 1.795506 1.151536 1.487916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076909 0.000000 3 H 2.091279 3.040971 0.000000 4 H 2.091119 2.415090 1.824577 0.000000 5 C 1.315288 2.071694 1.074250 1.073408 0.000000 6 C 1.507778 2.195363 2.766264 3.486548 2.506293 7 H 2.129610 2.494653 3.562812 4.123956 3.227740 8 H 2.139988 3.070936 2.460957 3.713689 2.643871 9 C 3.127588 3.654982 3.720121 4.484834 3.672821 10 H 3.654983 4.386910 3.732085 4.874599 3.984125 11 H 2.714904 2.652047 4.375616 4.556846 3.852711 12 H 3.449756 3.810942 4.624592 5.406825 4.466650 13 C 2.537278 2.897342 3.813475 4.420491 3.539261 14 C 3.672821 3.984124 4.240874 4.623653 4.061708 15 H 4.484835 4.874599 4.644298 5.103828 4.623654 16 H 3.720122 3.732085 4.663782 4.644297 4.240875 6 7 8 9 10 6 C 0.000000 7 H 1.086170 0.000000 8 H 1.084548 1.751087 0.000000 9 C 2.537278 3.449756 2.714903 0.000000 10 H 2.897342 3.810942 2.652048 1.076909 0.000000 11 H 2.173645 2.541604 3.060755 2.139989 3.070936 12 H 2.161290 2.396007 2.541604 2.129610 2.494653 13 C 1.556527 2.161290 2.173645 1.507777 2.195362 14 C 3.539261 4.466650 3.852711 1.315288 2.071694 15 H 4.420492 5.406825 4.556847 2.091119 2.415090 16 H 3.813476 4.624592 4.375616 2.091279 3.040971 11 12 13 14 15 11 H 0.000000 12 H 1.751087 0.000000 13 C 1.084548 1.086170 0.000000 14 C 2.643872 3.227740 2.506293 0.000000 15 H 3.713689 4.123955 3.486548 1.073408 0.000000 16 H 2.460958 3.562812 2.766264 1.074250 1.824577 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3551684 2.3658875 1.8585368 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6938783591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3316.chk" B after Tr= -0.000001 0.003946 0.000000 Rot= 0.999998 0.000000 0.001901 0.000000 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722844. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691316609 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117818 -0.000154865 0.000045805 2 1 0.000392717 0.000207437 0.000127316 3 1 0.000103711 0.000116202 -0.000100070 4 1 -0.000035058 -0.000054013 -0.000035243 5 6 -0.000434057 -0.000106436 -0.000163079 6 6 0.000562483 0.000028502 0.000356207 7 1 -0.000108294 -0.000142501 -0.000027513 8 1 0.000232077 0.000105625 -0.000052286 9 6 -0.000117593 -0.000154768 -0.000045715 10 1 -0.000392766 0.000207490 -0.000127324 11 1 -0.000232066 0.000105650 0.000052263 12 1 0.000108263 -0.000142462 0.000027491 13 6 -0.000562588 0.000028528 -0.000356148 14 6 0.000434129 -0.000106646 0.000163098 15 1 0.000034998 -0.000053955 0.000035206 16 1 -0.000103773 0.000116212 0.000099993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562588 RMS 0.000210565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000829495 RMS 0.000170989 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.53D-04 DEPred=-9.33D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9838D-01 Trust test= 1.64D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Eigenvalues --- 0.00097 0.00322 0.00664 0.01727 0.01831 Eigenvalues --- 0.03199 0.03199 0.03199 0.03354 0.04155 Eigenvalues --- 0.04333 0.05433 0.05545 0.09180 0.09241 Eigenvalues --- 0.12730 0.12771 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16169 0.21930 0.21961 Eigenvalues --- 0.22000 0.22770 0.29571 0.31584 0.31731 Eigenvalues --- 0.35255 0.35292 0.35443 0.35459 0.36285 Eigenvalues --- 0.36393 0.36603 0.36800 0.36801 0.39210 Eigenvalues --- 0.62923 0.67747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.26382930D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.17167 -2.17167 Iteration 1 RMS(Cart)= 0.20428944 RMS(Int)= 0.01595274 Iteration 2 RMS(Cart)= 0.02183086 RMS(Int)= 0.00014394 Iteration 3 RMS(Cart)= 0.00019362 RMS(Int)= 0.00003444 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03506 0.00004 -0.00285 0.00086 -0.00200 2.03307 R2 2.48553 0.00025 -0.00317 0.00182 -0.00134 2.48419 R3 2.84929 -0.00012 0.00037 -0.00125 -0.00088 2.84840 R4 2.03004 0.00013 -0.00314 0.00166 -0.00148 2.02855 R5 2.02845 -0.00004 -0.00004 -0.00030 -0.00035 2.02810 R6 2.05256 0.00016 -0.00014 0.00150 0.00136 2.05393 R7 2.04950 0.00006 -0.00025 0.00062 0.00037 2.04987 R8 2.94141 -0.00083 0.00294 -0.01022 -0.00728 2.93413 R9 2.03506 0.00004 -0.00286 0.00086 -0.00200 2.03306 R10 2.84929 -0.00012 0.00037 -0.00125 -0.00088 2.84841 R11 2.48553 0.00025 -0.00317 0.00182 -0.00134 2.48419 R12 2.04950 0.00006 -0.00025 0.00062 0.00037 2.04987 R13 2.05256 0.00016 -0.00014 0.00150 0.00136 2.05393 R14 2.02845 -0.00004 -0.00004 -0.00030 -0.00035 2.02810 R15 2.03004 0.00013 -0.00314 0.00166 -0.00148 2.02855 A1 2.08860 0.00008 -0.00095 0.00149 0.00046 2.08906 A2 2.01191 0.00002 0.00170 -0.00011 0.00151 2.01342 A3 2.18263 -0.00010 -0.00045 -0.00141 -0.00195 2.18068 A4 2.12595 0.00006 -0.00210 0.00159 -0.00051 2.12543 A5 2.12691 -0.00002 0.00116 -0.00064 0.00052 2.12743 A6 2.03032 -0.00004 0.00095 -0.00097 -0.00002 2.03031 A7 1.90749 0.00003 -0.00298 0.00287 -0.00005 1.90744 A8 1.92355 -0.00011 -0.00251 -0.00145 -0.00404 1.91952 A9 1.95093 0.00025 0.01306 0.00116 0.01422 1.96515 A10 1.87704 0.00008 -0.00244 0.00180 -0.00067 1.87638 A11 1.89235 -0.00018 -0.00913 -0.00213 -0.01124 1.88111 A12 1.91073 -0.00007 0.00331 -0.00221 0.00106 1.91179 A13 2.01191 0.00002 0.00170 -0.00011 0.00151 2.01342 A14 2.08860 0.00008 -0.00095 0.00149 0.00046 2.08906 A15 2.18263 -0.00010 -0.00045 -0.00141 -0.00195 2.18068 A16 1.95093 0.00025 0.01306 0.00116 0.01422 1.96515 A17 1.91073 -0.00007 0.00331 -0.00221 0.00106 1.91179 A18 1.89235 -0.00018 -0.00912 -0.00213 -0.01124 1.88111 A19 1.92355 -0.00011 -0.00251 -0.00146 -0.00404 1.91952 A20 1.90749 0.00003 -0.00298 0.00287 -0.00005 1.90743 A21 1.87704 0.00008 -0.00244 0.00180 -0.00066 1.87638 A22 2.12691 -0.00002 0.00116 -0.00064 0.00052 2.12743 A23 2.12595 0.00006 -0.00210 0.00159 -0.00051 2.12544 A24 2.03032 -0.00004 0.00095 -0.00097 -0.00002 2.03031 D1 3.14055 -0.00010 0.01704 -0.01328 0.00376 -3.13888 D2 0.00149 -0.00005 0.01294 -0.00711 0.00582 0.00731 D3 0.01023 -0.00011 -0.00622 -0.01036 -0.01657 -0.00635 D4 -3.12882 -0.00006 -0.01032 -0.00419 -0.01451 3.13985 D5 0.93347 0.00020 0.06963 0.09459 0.16422 1.09769 D6 2.99269 0.00024 0.06335 0.09765 0.16100 -3.12950 D7 -1.16143 0.00025 0.07471 0.09460 0.16929 -0.99215 D8 -2.21896 0.00020 0.09195 0.09179 0.18376 -2.03520 D9 -0.15973 0.00025 0.08567 0.09485 0.18054 0.02080 D10 1.96933 0.00026 0.09703 0.09181 0.18883 2.15815 D11 -1.23366 0.00012 0.06735 0.07493 0.14221 -1.09145 D12 0.90275 0.00010 0.07519 0.07232 0.14749 1.05024 D13 2.94577 0.00005 0.06892 0.07204 0.14095 3.08672 D14 2.94577 0.00005 0.06892 0.07204 0.14095 3.08672 D15 -1.20100 0.00004 0.07676 0.06943 0.14623 -1.05477 D16 0.84202 -0.00001 0.07049 0.06915 0.13969 0.98170 D17 0.90275 0.00010 0.07519 0.07232 0.14749 1.05024 D18 3.03917 0.00009 0.08303 0.06971 0.15277 -3.09125 D19 -1.20100 0.00004 0.07676 0.06943 0.14623 -1.05477 D20 -1.16144 0.00025 0.07470 0.09461 0.16929 -0.99215 D21 2.99269 0.00024 0.06335 0.09765 0.16100 -3.12950 D22 0.93347 0.00020 0.06963 0.09459 0.16422 1.09769 D23 1.96933 0.00026 0.09703 0.09180 0.18882 2.15815 D24 -0.15973 0.00025 0.08568 0.09485 0.18054 0.02080 D25 -2.21896 0.00020 0.09196 0.09179 0.18376 -2.03520 D26 0.00149 -0.00005 0.01293 -0.00711 0.00582 0.00732 D27 3.14055 -0.00011 0.01705 -0.01329 0.00376 -3.13888 D28 -3.12883 -0.00006 -0.01033 -0.00418 -0.01451 3.13985 D29 0.01023 -0.00011 -0.00622 -0.01036 -0.01657 -0.00634 Item Value Threshold Converged? Maximum Force 0.000829 0.000015 NO RMS Force 0.000171 0.000010 NO Maximum Displacement 0.597346 0.000060 NO RMS Displacement 0.202763 0.000040 NO Predicted change in Energy=-2.976471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519255 0.123976 0.225515 2 1 0 -1.566794 0.239768 1.294061 3 1 0 -2.111597 0.902693 -1.620966 4 1 0 -2.684695 1.818188 -0.151452 5 6 0 -2.134926 0.987628 -0.551122 6 6 0 -0.731318 -1.065515 -0.260541 7 1 0 -1.207690 -1.978294 0.087648 8 1 0 -0.730069 -1.091244 -1.344980 9 6 0 1.519257 0.123960 -0.225516 10 1 0 1.566797 0.239751 -1.294060 11 1 0 0.730057 -1.091252 1.344980 12 1 0 1.207670 -1.978307 -0.087649 13 6 0 0.731307 -1.065523 0.260541 14 6 0 2.134936 0.987607 0.551122 15 1 0 2.684712 1.818162 0.151451 16 1 0 2.111606 0.902673 1.620967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 H 2.089679 3.038694 0.000000 4 H 2.090624 2.414668 1.823745 0.000000 5 C 1.314576 2.070451 1.073464 1.073225 0.000000 6 C 1.507310 2.195124 2.762204 3.484727 2.503987 7 H 2.129699 2.550330 3.469365 4.080685 3.172458 8 H 2.136827 3.071846 2.441429 3.702684 2.631643 9 C 3.071805 3.441836 3.966964 4.533113 3.768952 10 H 3.441835 4.064205 3.751925 4.676773 3.848900 11 H 2.790948 2.655133 4.565923 4.729132 4.015604 12 H 3.457425 3.811381 4.654971 5.437642 4.492720 13 C 2.545814 2.837819 3.936502 4.489388 3.617945 14 C 3.768951 3.848899 4.770557 4.940883 4.409837 15 H 4.533110 4.676771 5.194624 5.377944 4.940881 16 H 3.966965 3.751924 5.324056 5.194626 4.770558 6 7 8 9 10 6 C 0.000000 7 H 1.086891 0.000000 8 H 1.084745 1.751401 0.000000 9 C 2.545813 3.457425 2.790948 0.000000 10 H 2.837819 3.811380 2.655133 1.075851 0.000000 11 H 2.171170 2.474387 3.060696 2.136828 3.071846 12 H 2.150060 2.421713 2.474388 2.129700 2.550330 13 C 1.552675 2.150059 2.171170 1.507311 2.195124 14 C 3.617944 4.492719 4.015604 1.314577 2.070451 15 H 4.489387 5.437641 4.729131 2.090624 2.414668 16 H 3.936503 4.654972 4.565924 2.089682 3.038695 11 12 13 14 15 11 H 0.000000 12 H 1.751401 0.000000 13 C 1.084745 1.086891 0.000000 14 C 2.631644 3.172459 2.503988 0.000000 15 H 3.702685 4.080686 3.484728 1.073225 0.000000 16 H 2.441431 3.469368 2.762206 1.073465 1.823745 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7712180 2.1725699 1.7763565 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6211788021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3316.chk" B after Tr= 0.000001 0.013033 0.000000 Rot= 0.999967 0.000000 0.008117 0.000000 Ang= 0.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722817. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691598597 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539448 -0.001066194 0.000998533 2 1 0.000434490 0.000338723 0.000733385 3 1 0.000045689 0.000172483 -0.000908066 4 1 -0.000199566 -0.000121134 0.000042533 5 6 -0.000353215 0.001015896 -0.000297842 6 6 0.000880729 -0.000427557 -0.000003225 7 1 -0.000580286 -0.000017465 -0.000443576 8 1 0.000108658 0.000105123 -0.000133078 9 6 -0.000539169 -0.001065904 -0.000995884 10 1 -0.000434423 0.000338906 -0.000734482 11 1 -0.000108532 0.000105157 0.000132972 12 1 0.000580186 -0.000017537 0.000443628 13 6 -0.000880512 -0.000426926 0.000002887 14 6 0.000352577 0.001015120 0.000297227 15 1 0.000199707 -0.000121089 -0.000042506 16 1 -0.000045780 0.000172399 0.000907494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066194 RMS 0.000538239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818664 RMS 0.000552482 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -2.82D-04 DEPred=-2.98D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-01 DXNew= 8.3818D-01 2.2411D+00 Trust test= 9.47D-01 RLast= 7.47D-01 DXMaxT set to 8.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00118 0.00300 0.00664 0.01727 0.01840 Eigenvalues --- 0.03199 0.03199 0.03207 0.03343 0.04073 Eigenvalues --- 0.04273 0.05430 0.05547 0.09295 0.09436 Eigenvalues --- 0.12816 0.12971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16168 0.21970 0.21978 Eigenvalues --- 0.22000 0.23914 0.29607 0.31584 0.31746 Eigenvalues --- 0.35255 0.35295 0.35443 0.35458 0.36285 Eigenvalues --- 0.36399 0.36603 0.36801 0.36802 0.39586 Eigenvalues --- 0.62923 0.68525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.58866820D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96727 -0.97210 1.00483 Iteration 1 RMS(Cart)= 0.04839135 RMS(Int)= 0.00084502 Iteration 2 RMS(Cart)= 0.00124935 RMS(Int)= 0.00002292 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00075 0.00138 0.00026 0.00164 2.03471 R2 2.48419 0.00163 0.00151 0.00033 0.00184 2.48603 R3 2.84840 0.00021 -0.00014 0.00118 0.00104 2.84944 R4 2.02855 0.00089 0.00150 0.00025 0.00175 2.03030 R5 2.02810 0.00002 0.00003 0.00013 0.00016 2.02826 R6 2.05393 0.00013 0.00002 -0.00015 -0.00013 2.05380 R7 2.04987 0.00013 0.00010 0.00005 0.00015 2.05002 R8 2.93413 -0.00082 -0.00112 0.00151 0.00039 2.93452 R9 2.03306 0.00075 0.00139 0.00026 0.00164 2.03471 R10 2.84841 0.00021 -0.00014 0.00118 0.00104 2.84944 R11 2.48419 0.00162 0.00151 0.00033 0.00184 2.48603 R12 2.04987 0.00013 0.00010 0.00005 0.00015 2.05002 R13 2.05393 0.00013 0.00002 -0.00015 -0.00013 2.05380 R14 2.02810 0.00002 0.00003 0.00013 0.00016 2.02826 R15 2.02855 0.00089 0.00150 0.00025 0.00175 2.03030 A1 2.08906 0.00009 0.00042 -0.00051 -0.00003 2.08903 A2 2.01342 -0.00001 -0.00084 0.00073 -0.00005 2.01337 A3 2.18068 -0.00008 0.00027 -0.00023 0.00011 2.18078 A4 2.12543 0.00027 0.00099 0.00009 0.00108 2.12652 A5 2.12743 -0.00016 -0.00055 -0.00020 -0.00076 2.12667 A6 2.03031 -0.00011 -0.00044 0.00013 -0.00031 2.03000 A7 1.90744 0.00020 0.00138 -0.00188 -0.00052 1.90691 A8 1.91952 0.00064 0.00129 -0.00010 0.00125 1.92076 A9 1.96515 -0.00182 -0.00651 -0.00194 -0.00843 1.95672 A10 1.87638 -0.00037 0.00115 -0.00202 -0.00087 1.87551 A11 1.88111 0.00110 0.00459 0.00405 0.00862 1.88973 A12 1.91179 0.00031 -0.00157 0.00193 0.00038 1.91217 A13 2.01342 -0.00001 -0.00084 0.00073 -0.00005 2.01337 A14 2.08906 0.00009 0.00042 -0.00051 -0.00003 2.08903 A15 2.18068 -0.00008 0.00027 -0.00023 0.00011 2.18078 A16 1.96515 -0.00182 -0.00651 -0.00194 -0.00843 1.95672 A17 1.91179 0.00031 -0.00157 0.00193 0.00038 1.91217 A18 1.88111 0.00110 0.00459 0.00405 0.00862 1.88973 A19 1.91952 0.00064 0.00129 -0.00010 0.00125 1.92076 A20 1.90743 0.00020 0.00138 -0.00188 -0.00052 1.90691 A21 1.87638 -0.00037 0.00115 -0.00202 -0.00087 1.87551 A22 2.12743 -0.00016 -0.00055 -0.00020 -0.00076 2.12667 A23 2.12544 0.00027 0.00099 0.00009 0.00108 2.12652 A24 2.03031 -0.00011 -0.00044 0.00013 -0.00031 2.03000 D1 -3.13888 -0.00024 -0.00801 0.00272 -0.00528 3.13903 D2 0.00731 -0.00031 -0.00618 -0.00313 -0.00930 -0.00198 D3 -0.00635 -0.00003 0.00342 0.00134 0.00476 -0.00159 D4 3.13985 -0.00010 0.00525 -0.00451 0.00074 3.14059 D5 1.09769 0.00024 -0.03759 0.02232 -0.01527 1.08242 D6 -3.12950 0.00029 -0.03458 0.01868 -0.01590 3.13778 D7 -0.99215 -0.00012 -0.04011 0.01975 -0.02035 -1.01249 D8 -2.03520 0.00004 -0.04856 0.02365 -0.02491 -2.06011 D9 0.02080 0.00009 -0.04555 0.02001 -0.02555 -0.00475 D10 2.15815 -0.00032 -0.05107 0.02108 -0.02999 2.12816 D11 -1.09145 -0.00004 -0.03582 -0.01764 -0.05342 -1.14487 D12 1.05024 -0.00025 -0.03962 -0.01771 -0.05732 0.99292 D13 3.08672 0.00010 -0.03650 -0.01682 -0.05330 3.03341 D14 3.08672 0.00010 -0.03650 -0.01682 -0.05330 3.03342 D15 -1.05477 -0.00011 -0.04030 -0.01688 -0.05721 -1.11198 D16 0.98170 0.00023 -0.03719 -0.01599 -0.05319 0.92851 D17 1.05024 -0.00025 -0.03962 -0.01771 -0.05732 0.99292 D18 -3.09125 -0.00045 -0.04342 -0.01777 -0.06122 3.13071 D19 -1.05477 -0.00011 -0.04030 -0.01688 -0.05721 -1.11198 D20 -0.99215 -0.00012 -0.04010 0.01974 -0.02035 -1.01250 D21 -3.12950 0.00029 -0.03458 0.01868 -0.01591 3.13778 D22 1.09769 0.00024 -0.03759 0.02232 -0.01527 1.08242 D23 2.15815 -0.00032 -0.05108 0.02108 -0.02999 2.12816 D24 0.02080 0.00009 -0.04555 0.02001 -0.02555 -0.00475 D25 -2.03520 0.00004 -0.04856 0.02365 -0.02491 -2.06011 D26 0.00732 -0.00031 -0.00618 -0.00313 -0.00930 -0.00199 D27 -3.13888 -0.00024 -0.00801 0.00273 -0.00527 3.13903 D28 3.13985 -0.00010 0.00526 -0.00452 0.00073 3.14058 D29 -0.00634 -0.00003 0.00342 0.00135 0.00476 -0.00159 Item Value Threshold Converged? Maximum Force 0.001819 0.000015 NO RMS Force 0.000552 0.000010 NO Maximum Displacement 0.117619 0.000060 NO RMS Displacement 0.048467 0.000040 NO Predicted change in Energy=-4.170064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524133 0.102350 0.236643 2 1 0 -1.601235 0.177527 1.307965 3 1 0 -2.049725 0.964197 -1.595639 4 1 0 -2.663825 1.821623 -0.106938 5 6 0 -2.106394 1.004471 -0.523501 6 6 0 -0.727014 -1.071918 -0.272611 7 1 0 -1.208341 -1.994697 0.040417 8 1 0 -0.708174 -1.066356 -1.357259 9 6 0 1.524133 0.102336 -0.236643 10 1 0 1.601237 0.177510 -1.307965 11 1 0 0.708163 -1.066363 1.357259 12 1 0 1.208322 -1.994709 -0.040417 13 6 0 0.727003 -1.071925 0.272611 14 6 0 2.106402 1.004451 0.523501 15 1 0 2.663844 1.821596 0.106939 16 1 0 2.049734 0.964177 1.595639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076720 0.000000 3 H 2.091957 3.041531 0.000000 4 H 2.091134 2.415388 1.824425 0.000000 5 C 1.315548 2.072026 1.074390 1.073309 0.000000 6 C 1.507861 2.196268 2.765092 3.485866 2.505399 7 H 2.129750 2.545505 3.484202 4.087107 3.181117 8 H 2.138268 3.073796 2.445349 3.705172 2.634103 9 C 3.084789 3.487032 3.919456 4.528991 3.751914 10 H 3.487034 4.135083 3.745819 4.726132 3.878889 11 H 2.757683 2.623549 4.522027 4.674894 3.968292 12 H 3.455536 3.798729 4.667838 5.437125 4.496197 13 C 2.539258 2.837918 3.917445 4.473745 3.601855 14 C 3.751914 3.878886 4.665380 4.880604 4.340952 15 H 4.528993 4.726132 5.084450 5.331960 4.880607 16 H 3.919457 3.745818 5.195173 5.084449 4.665381 6 7 8 9 10 6 C 0.000000 7 H 1.086822 0.000000 8 H 1.084826 1.750852 0.000000 9 C 2.539258 3.455535 2.757683 0.000000 10 H 2.837919 3.798730 2.623550 1.076720 0.000000 11 H 2.171691 2.503770 3.061800 2.138268 3.073796 12 H 2.156614 2.418015 2.503771 2.129751 2.545505 13 C 1.552880 2.156613 2.171691 1.507861 2.196268 14 C 3.601854 4.496196 3.968292 1.315549 2.072026 15 H 4.473746 5.437125 4.674896 2.091134 2.415389 16 H 3.917445 4.667838 4.522028 2.091957 3.041531 11 12 13 14 15 11 H 0.000000 12 H 1.750852 0.000000 13 C 1.084826 1.086822 0.000000 14 C 2.634102 3.181118 2.505399 0.000000 15 H 3.705171 4.087106 3.485866 1.073309 0.000000 16 H 2.445349 3.484201 2.765092 1.074390 1.824425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6760499 2.2084322 1.7936895 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8087795873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3316.chk" B after Tr= -0.000001 -0.004594 0.000000 Rot= 0.999998 0.000000 -0.001791 0.000000 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722817. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691648614 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224571 0.000172886 -0.000143538 2 1 0.000134467 0.000006793 0.000101273 3 1 0.000075504 0.000083547 -0.000128089 4 1 0.000034174 0.000014196 -0.000009447 5 6 -0.000306319 -0.000058612 0.000063912 6 6 0.000518067 -0.000250024 0.000411572 7 1 -0.000088635 -0.000059825 -0.000034966 8 1 0.000111242 0.000090908 -0.000023592 9 6 -0.000224207 0.000172695 0.000143903 10 1 -0.000134585 0.000006914 -0.000101404 11 1 -0.000111238 0.000090884 0.000023612 12 1 0.000088608 -0.000059761 0.000034930 13 6 -0.000518248 -0.000249619 -0.000411616 14 6 0.000306611 -0.000058949 -0.000064033 15 1 -0.000034345 0.000014329 0.000009453 16 1 -0.000075666 0.000083638 0.000128030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518248 RMS 0.000182056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741566 RMS 0.000131322 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -5.00D-05 DEPred=-4.17D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.4096D+00 5.6103D-01 Trust test= 1.20D+00 RLast= 1.87D-01 DXMaxT set to 8.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00132 0.00278 0.00664 0.01727 0.01837 Eigenvalues --- 0.03199 0.03199 0.03253 0.03312 0.04079 Eigenvalues --- 0.04118 0.05424 0.05467 0.09213 0.09235 Eigenvalues --- 0.12611 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16132 0.20023 0.21965 Eigenvalues --- 0.22000 0.22306 0.28369 0.31584 0.31750 Eigenvalues --- 0.35255 0.35303 0.35443 0.35455 0.36285 Eigenvalues --- 0.36370 0.36603 0.36795 0.36801 0.37432 Eigenvalues --- 0.62923 0.64938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.81425745D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13886 0.19825 -0.92251 0.58540 Iteration 1 RMS(Cart)= 0.03452840 RMS(Int)= 0.00052092 Iteration 2 RMS(Cart)= 0.00070330 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03471 0.00009 0.00032 -0.00008 0.00024 2.03495 R2 2.48603 0.00016 0.00066 -0.00030 0.00036 2.48638 R3 2.84944 0.00005 -0.00025 0.00078 0.00052 2.84997 R4 2.03030 0.00013 0.00059 -0.00017 0.00042 2.03072 R5 2.02826 -0.00001 -0.00008 0.00006 -0.00002 2.02824 R6 2.05380 0.00008 0.00048 -0.00011 0.00037 2.05417 R7 2.05002 0.00003 0.00021 -0.00006 0.00016 2.05018 R8 2.93452 -0.00074 -0.00319 -0.00032 -0.00351 2.93101 R9 2.03471 0.00009 0.00032 -0.00008 0.00024 2.03495 R10 2.84944 0.00005 -0.00025 0.00078 0.00052 2.84997 R11 2.48603 0.00016 0.00066 -0.00030 0.00036 2.48638 R12 2.05002 0.00003 0.00021 -0.00006 0.00016 2.05018 R13 2.05380 0.00008 0.00048 -0.00011 0.00037 2.05417 R14 2.02826 -0.00001 -0.00008 0.00006 -0.00002 2.02824 R15 2.03030 0.00013 0.00059 -0.00017 0.00042 2.03072 A1 2.08903 0.00001 0.00041 -0.00032 0.00011 2.08914 A2 2.01337 -0.00015 0.00004 -0.00055 -0.00049 2.01288 A3 2.18078 0.00013 -0.00052 0.00088 0.00038 2.18117 A4 2.12652 0.00004 0.00054 -0.00019 0.00035 2.12687 A5 2.12667 -0.00001 -0.00024 0.00008 -0.00017 2.12651 A6 2.03000 -0.00003 -0.00031 0.00012 -0.00019 2.02981 A7 1.90691 0.00013 0.00071 0.00025 0.00095 1.90786 A8 1.92076 0.00005 -0.00051 -0.00093 -0.00142 1.91934 A9 1.95672 -0.00030 0.00010 -0.00140 -0.00130 1.95542 A10 1.87551 -0.00002 0.00031 -0.00038 -0.00006 1.87544 A11 1.88973 0.00013 -0.00013 0.00232 0.00219 1.89191 A12 1.91217 0.00002 -0.00048 0.00024 -0.00024 1.91194 A13 2.01337 -0.00015 0.00004 -0.00056 -0.00049 2.01288 A14 2.08903 0.00001 0.00041 -0.00032 0.00011 2.08914 A15 2.18078 0.00013 -0.00052 0.00088 0.00038 2.18117 A16 1.95672 -0.00030 0.00010 -0.00140 -0.00130 1.95542 A17 1.91217 0.00002 -0.00048 0.00024 -0.00024 1.91194 A18 1.88973 0.00013 -0.00013 0.00232 0.00219 1.89191 A19 1.92076 0.00005 -0.00051 -0.00093 -0.00142 1.91934 A20 1.90691 0.00013 0.00071 0.00025 0.00095 1.90786 A21 1.87551 -0.00002 0.00031 -0.00038 -0.00006 1.87544 A22 2.12667 -0.00001 -0.00024 0.00008 -0.00017 2.12651 A23 2.12652 0.00004 0.00054 -0.00019 0.00035 2.12687 A24 2.03000 -0.00003 -0.00031 0.00012 -0.00019 2.02981 D1 3.13903 -0.00009 -0.00406 0.00183 -0.00223 3.13680 D2 -0.00198 0.00003 -0.00282 0.00300 0.00019 -0.00180 D3 -0.00159 -0.00009 -0.00325 -0.00137 -0.00462 -0.00621 D4 3.14059 0.00003 -0.00201 -0.00020 -0.00221 3.13838 D5 1.08242 0.00004 0.03447 0.00154 0.03602 1.11844 D6 3.13778 0.00013 0.03499 0.00068 0.03567 -3.10973 D7 -1.01249 -0.00002 0.03410 -0.00064 0.03347 -0.97903 D8 -2.06011 0.00004 0.03370 0.00462 0.03831 -2.02180 D9 -0.00475 0.00013 0.03422 0.00375 0.03797 0.03322 D10 2.12816 -0.00001 0.03333 0.00243 0.03577 2.16392 D11 -1.14487 0.00015 0.02236 0.00510 0.02748 -1.11739 D12 0.99292 0.00003 0.02149 0.00313 0.02462 1.01754 D13 3.03341 0.00010 0.02153 0.00411 0.02565 3.05907 D14 3.03342 0.00010 0.02153 0.00411 0.02565 3.05907 D15 -1.11198 -0.00003 0.02066 0.00214 0.02279 -1.08919 D16 0.92851 0.00004 0.02070 0.00313 0.02382 0.95233 D17 0.99292 0.00003 0.02149 0.00312 0.02462 1.01754 D18 3.13071 -0.00009 0.02062 0.00115 0.02176 -3.13072 D19 -1.11198 -0.00003 0.02066 0.00214 0.02279 -1.08919 D20 -1.01250 -0.00002 0.03411 -0.00064 0.03347 -0.97903 D21 3.13778 0.00013 0.03499 0.00068 0.03567 -3.10973 D22 1.08242 0.00004 0.03447 0.00155 0.03602 1.11844 D23 2.12816 -0.00001 0.03333 0.00243 0.03576 2.16392 D24 -0.00475 0.00013 0.03422 0.00375 0.03797 0.03322 D25 -2.06011 0.00004 0.03370 0.00462 0.03831 -2.02180 D26 -0.00199 0.00003 -0.00282 0.00300 0.00019 -0.00180 D27 3.13903 -0.00009 -0.00406 0.00183 -0.00223 3.13680 D28 3.14058 0.00003 -0.00200 -0.00019 -0.00220 3.13838 D29 -0.00159 -0.00009 -0.00325 -0.00137 -0.00462 -0.00621 Item Value Threshold Converged? Maximum Force 0.000742 0.000015 NO RMS Force 0.000131 0.000010 NO Maximum Displacement 0.097653 0.000060 NO RMS Displacement 0.034374 0.000040 NO Predicted change in Energy=-2.030113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515497 0.116185 0.227312 2 1 0 -1.560880 0.222834 1.297904 3 1 0 -2.101401 0.920527 -1.613442 4 1 0 -2.678528 1.816467 -0.132560 5 6 0 -2.127592 0.991101 -0.541469 6 6 0 -0.726937 -1.069215 -0.270165 7 1 0 -1.213247 -1.985926 0.053488 8 1 0 -0.711003 -1.074774 -1.354943 9 6 0 1.515499 0.116169 -0.227312 10 1 0 1.560883 0.222818 -1.297904 11 1 0 0.710992 -1.074782 1.354943 12 1 0 1.213227 -1.985939 -0.053488 13 6 0 0.726926 -1.069222 0.270165 14 6 0 2.127601 0.991080 0.541469 15 1 0 2.678546 1.816441 0.132560 16 1 0 2.101409 0.920506 1.613442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076848 0.000000 3 H 2.092516 3.042182 0.000000 4 H 2.091198 2.415581 1.824499 0.000000 5 C 1.315736 2.072363 1.074613 1.073297 0.000000 6 C 1.508139 2.196291 2.766336 3.486374 2.506061 7 H 2.130831 2.558914 3.466258 4.079198 3.170598 8 H 2.137551 3.073057 2.445660 3.704680 2.633687 9 C 3.064901 3.435370 3.956047 4.526572 3.759828 10 H 3.435370 4.060002 3.741481 4.676575 3.842824 11 H 2.765359 2.616957 4.549959 4.696896 3.990214 12 H 3.455967 3.794814 4.676297 5.441535 4.501329 13 C 2.536826 2.821296 3.937831 4.481798 3.612749 14 C 3.759827 3.842823 4.746902 4.922851 4.390834 15 H 4.526571 4.676573 5.167115 5.363631 4.922850 16 H 3.956046 3.741479 5.298716 5.167114 4.746901 6 7 8 9 10 6 C 0.000000 7 H 1.087019 0.000000 8 H 1.084910 1.751036 0.000000 9 C 2.536826 3.455967 2.765359 0.000000 10 H 2.821296 3.794814 2.616957 1.076848 0.000000 11 H 2.169942 2.495329 3.060320 2.137551 3.073057 12 H 2.156749 2.428831 2.495329 2.130831 2.558914 13 C 1.551023 2.156749 2.169942 1.508139 2.196291 14 C 3.612748 4.501329 3.990214 1.315736 2.072363 15 H 4.481797 5.441535 4.696896 2.091198 2.415581 16 H 3.937830 4.676297 4.549958 2.092516 3.042182 11 12 13 14 15 11 H 0.000000 12 H 1.751036 0.000000 13 C 1.084910 1.087019 0.000000 14 C 2.633687 3.170599 2.506061 0.000000 15 H 3.704680 4.079199 3.486374 1.073297 0.000000 16 H 2.445660 3.466258 2.766336 1.074613 1.824499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7457096 2.1866942 1.7839619 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7414409853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3316.chk" B after Tr= 0.000001 0.001301 0.000000 Rot= 0.999999 0.000000 0.001359 0.000000 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666814 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173345 0.000089412 0.000016963 2 1 0.000020256 -0.000001879 -0.000016236 3 1 -0.000004756 -0.000001029 0.000015628 4 1 0.000015522 -0.000004868 -0.000000616 5 6 0.000051892 -0.000052815 0.000038121 6 6 0.000144315 -0.000069011 -0.000016242 7 1 0.000021949 0.000049614 0.000013303 8 1 0.000016368 -0.000009396 -0.000030112 9 6 0.000173220 0.000089450 -0.000017030 10 1 -0.000020217 -0.000001907 0.000016287 11 1 -0.000016375 -0.000009400 0.000030113 12 1 -0.000021935 0.000049574 -0.000013288 13 6 -0.000144246 -0.000069056 0.000016220 14 6 -0.000051984 -0.000052722 -0.000038120 15 1 -0.000015470 -0.000004911 0.000000612 16 1 0.000004805 -0.000001057 -0.000015604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173345 RMS 0.000056526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099237 RMS 0.000030970 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.82D-05 DEPred=-2.03D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.4096D+00 4.3697D-01 Trust test= 8.96D-01 RLast= 1.46D-01 DXMaxT set to 8.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00147 0.00280 0.00664 0.01727 0.01831 Eigenvalues --- 0.03199 0.03199 0.03250 0.03319 0.04126 Eigenvalues --- 0.04214 0.05421 0.05443 0.09227 0.09252 Eigenvalues --- 0.12551 0.12760 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16109 0.20234 0.21963 Eigenvalues --- 0.22000 0.22383 0.27730 0.31584 0.31795 Eigenvalues --- 0.35255 0.35337 0.35443 0.35450 0.36285 Eigenvalues --- 0.36382 0.36603 0.36801 0.36803 0.37659 Eigenvalues --- 0.62923 0.65988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.33354639D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85479 0.18638 0.00592 -0.10569 0.05860 Iteration 1 RMS(Cart)= 0.00114914 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03495 -0.00002 0.00002 -0.00006 -0.00004 2.03490 R2 2.48638 -0.00010 0.00005 -0.00019 -0.00014 2.48624 R3 2.84997 0.00009 -0.00008 0.00032 0.00024 2.85021 R4 2.03072 -0.00002 0.00003 -0.00006 -0.00004 2.03069 R5 2.02824 -0.00001 -0.00001 -0.00002 -0.00003 2.02821 R6 2.05417 -0.00005 0.00001 -0.00012 -0.00011 2.05406 R7 2.05018 0.00003 0.00001 0.00007 0.00007 2.05026 R8 2.93101 -0.00009 0.00010 -0.00046 -0.00036 2.93065 R9 2.03495 -0.00002 0.00002 -0.00006 -0.00004 2.03490 R10 2.84997 0.00009 -0.00008 0.00032 0.00024 2.85021 R11 2.48638 -0.00010 0.00005 -0.00019 -0.00014 2.48624 R12 2.05018 0.00003 0.00001 0.00007 0.00007 2.05026 R13 2.05417 -0.00005 0.00001 -0.00012 -0.00011 2.05406 R14 2.02824 -0.00001 -0.00001 -0.00002 -0.00003 2.02821 R15 2.03072 -0.00002 0.00003 -0.00006 -0.00004 2.03069 A1 2.08914 0.00001 0.00003 0.00002 0.00005 2.08919 A2 2.01288 -0.00001 0.00009 -0.00019 -0.00009 2.01279 A3 2.18117 0.00001 -0.00013 0.00017 0.00004 2.18121 A4 2.12687 0.00000 0.00003 -0.00001 0.00002 2.12689 A5 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A6 2.02981 0.00000 -0.00001 0.00002 0.00001 2.02982 A7 1.90786 -0.00003 -0.00008 -0.00023 -0.00032 1.90755 A8 1.91934 0.00002 0.00014 0.00017 0.00030 1.91964 A9 1.95542 0.00004 0.00016 -0.00004 0.00012 1.95554 A10 1.87544 0.00001 0.00001 0.00011 0.00011 1.87556 A11 1.89191 -0.00002 -0.00025 -0.00001 -0.00026 1.89166 A12 1.91194 -0.00002 0.00001 0.00001 0.00002 1.91196 A13 2.01288 -0.00001 0.00009 -0.00019 -0.00009 2.01279 A14 2.08914 0.00001 0.00003 0.00002 0.00005 2.08919 A15 2.18117 0.00001 -0.00013 0.00017 0.00004 2.18121 A16 1.95542 0.00004 0.00016 -0.00004 0.00012 1.95554 A17 1.91194 -0.00002 0.00001 0.00001 0.00002 1.91196 A18 1.89191 -0.00002 -0.00025 -0.00001 -0.00026 1.89166 A19 1.91934 0.00002 0.00014 0.00017 0.00030 1.91964 A20 1.90786 -0.00003 -0.00008 -0.00023 -0.00032 1.90755 A21 1.87544 0.00001 0.00001 0.00011 0.00011 1.87556 A22 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A23 2.12687 0.00000 0.00003 -0.00001 0.00002 2.12689 A24 2.02981 0.00000 -0.00001 0.00002 0.00001 2.02982 D1 3.13680 0.00000 -0.00018 -0.00016 -0.00034 3.13646 D2 -0.00180 0.00000 -0.00048 0.00040 -0.00009 -0.00189 D3 -0.00621 0.00001 0.00025 0.00018 0.00043 -0.00577 D4 3.13838 0.00002 -0.00005 0.00074 0.00068 3.13906 D5 1.11844 0.00000 0.00000 0.00036 0.00036 1.11879 D6 -3.10973 0.00001 0.00004 0.00045 0.00049 -3.10925 D7 -0.97903 0.00002 0.00026 0.00055 0.00081 -0.97822 D8 -2.02180 -0.00002 -0.00042 0.00003 -0.00038 -2.02218 D9 0.03322 -0.00001 -0.00038 0.00012 -0.00025 0.03296 D10 2.16392 0.00000 -0.00015 0.00023 0.00007 2.16400 D11 -1.11739 -0.00005 -0.00131 -0.00101 -0.00232 -1.11970 D12 1.01754 -0.00001 -0.00102 -0.00081 -0.00183 1.01571 D13 3.05907 -0.00002 -0.00114 -0.00069 -0.00183 3.05724 D14 3.05907 -0.00002 -0.00114 -0.00069 -0.00183 3.05724 D15 -1.08919 0.00001 -0.00085 -0.00049 -0.00134 -1.09054 D16 0.95233 0.00001 -0.00097 -0.00036 -0.00134 0.95099 D17 1.01754 -0.00001 -0.00102 -0.00081 -0.00183 1.01571 D18 -3.13072 0.00002 -0.00073 -0.00062 -0.00135 -3.13207 D19 -1.08919 0.00001 -0.00085 -0.00049 -0.00134 -1.09054 D20 -0.97903 0.00002 0.00026 0.00055 0.00081 -0.97822 D21 -3.10973 0.00001 0.00004 0.00045 0.00048 -3.10925 D22 1.11844 0.00000 0.00000 0.00036 0.00036 1.11879 D23 2.16392 0.00000 -0.00015 0.00023 0.00007 2.16399 D24 0.03322 -0.00001 -0.00038 0.00012 -0.00025 0.03296 D25 -2.02180 -0.00002 -0.00042 0.00003 -0.00038 -2.02218 D26 -0.00180 0.00000 -0.00049 0.00040 -0.00009 -0.00189 D27 3.13680 0.00000 -0.00018 -0.00016 -0.00033 3.13647 D28 3.13838 0.00002 -0.00005 0.00073 0.00068 3.13906 D29 -0.00621 0.00001 0.00025 0.00018 0.00043 -0.00577 Item Value Threshold Converged? Maximum Force 0.000099 0.000015 NO RMS Force 0.000031 0.000010 NO Maximum Displacement 0.002643 0.000060 NO RMS Displacement 0.001149 0.000040 NO Predicted change in Energy=-2.371415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516281 0.115702 0.227369 2 1 0 -1.561929 0.221561 1.298006 3 1 0 -2.101472 0.921412 -1.612932 4 1 0 -2.679358 1.816029 -0.131575 5 6 0 -2.128198 0.991054 -0.540931 6 6 0 -0.726632 -1.068878 -0.270712 7 1 0 -1.212728 -1.985934 0.052090 8 1 0 -0.709856 -1.073749 -1.355520 9 6 0 1.516282 0.115687 -0.227369 10 1 0 1.561932 0.221545 -1.298006 11 1 0 0.709845 -1.073756 1.355520 12 1 0 1.212708 -1.985946 -0.052089 13 6 0 0.726622 -1.068885 0.270712 14 6 0 2.128207 0.991033 0.540931 15 1 0 2.679376 1.816002 0.131575 16 1 0 2.101480 0.921391 1.612932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 H 2.092445 3.042114 0.000000 4 H 2.091100 2.415507 1.824475 0.000000 5 C 1.315662 2.072310 1.074593 1.073282 0.000000 6 C 1.508264 2.196322 2.766404 3.486429 2.506137 7 H 2.130667 2.558766 3.466241 4.079174 3.170523 8 H 2.137909 3.073281 2.446124 3.705104 2.634134 9 C 3.066469 3.437058 3.956908 4.528105 3.761227 10 H 3.437058 4.061747 3.742929 4.678833 3.844784 11 H 2.764629 2.615743 4.549275 4.695636 3.989292 12 H 3.455779 3.794003 4.676831 5.441462 4.501461 13 C 2.536876 2.821002 3.937958 4.481658 3.612770 14 C 3.761226 3.844783 4.747016 4.923979 4.391744 15 H 4.528105 4.678832 5.167214 5.365191 4.923979 16 H 3.956908 3.742928 5.298208 5.167214 4.747016 6 7 8 9 10 6 C 0.000000 7 H 1.086960 0.000000 8 H 1.084948 1.751093 0.000000 9 C 2.536876 3.455779 2.764629 0.000000 10 H 2.821002 3.794003 2.615743 1.076825 0.000000 11 H 2.169821 2.495453 3.060276 2.137909 3.073281 12 H 2.156351 2.427672 2.495453 2.130667 2.558766 13 C 1.550835 2.156351 2.169821 1.508264 2.196322 14 C 3.612770 4.501461 3.989292 1.315662 2.072310 15 H 4.481658 5.441462 4.695636 2.091100 2.415507 16 H 3.937958 4.676831 4.549275 2.092445 3.042114 11 12 13 14 15 11 H 0.000000 12 H 1.751093 0.000000 13 C 1.084948 1.086960 0.000000 14 C 2.634134 3.170523 2.506137 0.000000 15 H 3.705104 4.079174 3.486429 1.073282 0.000000 16 H 2.446124 3.466241 2.766404 1.074593 1.824475 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7472241 2.1856347 1.7834581 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7328521555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3316.chk" B after Tr= 0.000000 -0.000079 0.000000 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666999 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008767 0.000035149 -0.000006978 2 1 0.000000659 -0.000014639 0.000001013 3 1 -0.000005809 -0.000001242 0.000001831 4 1 -0.000009710 -0.000003862 -0.000000072 5 6 0.000018693 0.000007278 -0.000003732 6 6 0.000024828 -0.000028846 0.000009228 7 1 -0.000006407 0.000000409 -0.000002852 8 1 -0.000010975 0.000005742 0.000003981 9 6 0.000008798 0.000035123 0.000006976 10 1 -0.000000673 -0.000014627 -0.000001009 11 1 0.000010973 0.000005741 -0.000003978 12 1 0.000006408 0.000000416 0.000002848 13 6 -0.000024848 -0.000028815 -0.000009228 14 6 -0.000018656 0.000007253 0.000003732 15 1 0.000009692 -0.000003850 0.000000071 16 1 0.000005794 -0.000001231 -0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035149 RMS 0.000012732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017777 RMS 0.000006481 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.84D-07 DEPred=-2.37D-07 R= 7.77D-01 Trust test= 7.77D-01 RLast= 5.56D-03 DXMaxT set to 8.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00147 0.00303 0.00664 0.01727 0.01997 Eigenvalues --- 0.03199 0.03199 0.03316 0.03342 0.04126 Eigenvalues --- 0.04728 0.05422 0.05423 0.09227 0.09475 Eigenvalues --- 0.12746 0.12760 0.15754 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16078 0.20510 0.21963 Eigenvalues --- 0.22000 0.22162 0.26648 0.31300 0.31584 Eigenvalues --- 0.35255 0.35391 0.35443 0.35687 0.36285 Eigenvalues --- 0.36382 0.36603 0.36801 0.36828 0.37581 Eigenvalues --- 0.62923 0.65661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.82410196D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88718 0.10701 0.00189 -0.00256 0.00648 Iteration 1 RMS(Cart)= 0.00121279 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48624 0.00000 0.00002 -0.00002 -0.00001 2.48623 R3 2.85021 0.00002 -0.00003 0.00009 0.00006 2.85027 R4 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R5 2.02821 0.00000 0.00001 0.00000 0.00000 2.02821 R6 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R7 2.05026 0.00000 -0.00001 0.00000 -0.00001 2.05025 R8 2.93065 0.00000 0.00011 -0.00010 0.00001 2.93066 R9 2.03490 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00002 -0.00003 0.00009 0.00006 2.85027 R11 2.48624 0.00000 0.00002 -0.00002 -0.00001 2.48623 R12 2.05026 0.00000 -0.00001 0.00000 -0.00001 2.05025 R13 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R14 2.02821 0.00000 0.00001 0.00000 0.00000 2.02821 R15 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 A1 2.08919 0.00001 -0.00001 0.00007 0.00006 2.08925 A2 2.01279 -0.00002 0.00000 -0.00010 -0.00010 2.01269 A3 2.18121 0.00001 0.00001 0.00003 0.00004 2.18125 A4 2.12689 0.00000 -0.00001 0.00002 0.00001 2.12690 A5 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12647 A6 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A7 1.90755 0.00000 0.00003 -0.00005 -0.00001 1.90753 A8 1.91964 -0.00001 0.00000 -0.00005 -0.00006 1.91959 A9 1.95554 -0.00001 -0.00007 0.00002 -0.00005 1.95549 A10 1.87556 0.00000 0.00000 0.00002 0.00001 1.87557 A11 1.89166 0.00001 0.00006 0.00003 0.00008 1.89174 A12 1.91196 0.00001 -0.00001 0.00004 0.00003 1.91199 A13 2.01279 -0.00002 0.00000 -0.00010 -0.00010 2.01269 A14 2.08919 0.00001 -0.00001 0.00007 0.00006 2.08925 A15 2.18121 0.00001 0.00001 0.00003 0.00004 2.18125 A16 1.95554 -0.00001 -0.00007 0.00002 -0.00005 1.95549 A17 1.91196 0.00001 -0.00001 0.00004 0.00003 1.91199 A18 1.89166 0.00001 0.00006 0.00003 0.00008 1.89174 A19 1.91964 -0.00001 0.00000 -0.00005 -0.00006 1.91959 A20 1.90755 0.00000 0.00003 -0.00005 -0.00001 1.90753 A21 1.87556 0.00000 0.00000 0.00002 0.00001 1.87557 A22 2.12648 0.00000 0.00000 -0.00001 0.00000 2.12647 A23 2.12689 0.00000 -0.00001 0.00002 0.00001 2.12690 A24 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 D1 3.13646 0.00001 0.00005 0.00017 0.00022 3.13668 D2 -0.00189 -0.00001 0.00001 -0.00014 -0.00014 -0.00202 D3 -0.00577 0.00000 0.00007 0.00006 0.00013 -0.00564 D4 3.13906 -0.00001 0.00003 -0.00025 -0.00023 3.13884 D5 1.11879 0.00000 -0.00125 -0.00003 -0.00129 1.11751 D6 -3.10925 -0.00001 -0.00124 -0.00007 -0.00131 -3.11056 D7 -0.97822 -0.00001 -0.00130 -0.00005 -0.00135 -0.97957 D8 -2.02218 0.00000 -0.00127 0.00007 -0.00120 -2.02338 D9 0.03296 0.00000 -0.00126 0.00003 -0.00123 0.03174 D10 2.16400 0.00000 -0.00132 0.00006 -0.00127 2.16273 D11 -1.11970 0.00001 -0.00061 -0.00002 -0.00063 -1.12034 D12 1.01571 0.00000 -0.00067 -0.00005 -0.00072 1.01499 D13 3.05724 0.00000 -0.00065 0.00000 -0.00064 3.05660 D14 3.05724 0.00000 -0.00065 0.00000 -0.00064 3.05660 D15 -1.09054 0.00000 -0.00070 -0.00002 -0.00073 -1.09126 D16 0.95099 0.00000 -0.00068 0.00003 -0.00065 0.95034 D17 1.01571 0.00000 -0.00067 -0.00005 -0.00072 1.01499 D18 -3.13207 -0.00001 -0.00072 -0.00008 -0.00080 -3.13287 D19 -1.09054 0.00000 -0.00070 -0.00002 -0.00073 -1.09126 D20 -0.97822 -0.00001 -0.00130 -0.00005 -0.00135 -0.97957 D21 -3.10925 -0.00001 -0.00124 -0.00007 -0.00131 -3.11056 D22 1.11879 0.00000 -0.00125 -0.00003 -0.00129 1.11751 D23 2.16399 0.00000 -0.00132 0.00006 -0.00127 2.16273 D24 0.03296 0.00000 -0.00126 0.00003 -0.00123 0.03174 D25 -2.02218 0.00000 -0.00127 0.00007 -0.00120 -2.02338 D26 -0.00189 -0.00001 0.00001 -0.00014 -0.00014 -0.00202 D27 3.13647 0.00001 0.00005 0.00017 0.00022 3.13668 D28 3.13906 -0.00001 0.00003 -0.00025 -0.00022 3.13884 D29 -0.00577 0.00000 0.00007 0.00006 0.00013 -0.00564 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.003618 0.000060 NO RMS Displacement 0.001213 0.000040 NO Predicted change in Energy=-2.417614D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516384 0.115288 0.227686 2 1 0 -1.563100 0.219987 1.298391 3 1 0 -2.099557 0.922994 -1.612382 4 1 0 -2.678680 1.816262 -0.130702 5 6 0 -2.127226 0.991622 -0.540342 6 6 0 -0.726619 -1.069106 -0.270753 7 1 0 -1.212702 -1.986285 0.051699 8 1 0 -0.709815 -1.073565 -1.355558 9 6 0 1.516385 0.115273 -0.227686 10 1 0 1.563102 0.219971 -1.298391 11 1 0 0.709804 -1.073572 1.355558 12 1 0 1.212682 -1.986297 -0.051699 13 6 0 0.726609 -1.069113 0.270753 14 6 0 2.127236 0.991601 0.540342 15 1 0 2.678698 1.816236 0.130702 16 1 0 2.099566 0.922974 1.612382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 H 2.092446 3.042138 0.000000 4 H 2.091097 2.415558 1.824469 0.000000 5 C 1.315658 2.072342 1.074590 1.073283 0.000000 6 C 1.508297 2.196286 2.766476 3.486474 2.506188 7 H 2.130682 2.558253 3.466927 4.079428 3.170931 8 H 2.137893 3.073242 2.446138 3.705105 2.634128 9 C 3.066766 3.438474 3.955355 4.527841 3.760538 10 H 3.438474 4.064039 3.742713 4.680209 3.845596 11 H 2.764308 2.615847 4.548346 4.694884 3.988510 12 H 3.455795 3.794127 4.676605 5.441360 4.501307 13 C 2.536864 2.821451 3.937245 4.481356 3.612323 14 C 3.760538 3.845595 4.743913 4.922113 4.389571 15 H 4.527840 4.680208 5.164101 5.363751 4.922113 16 H 3.955355 3.742713 5.294500 5.164101 4.743912 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084944 1.751093 0.000000 9 C 2.536864 3.455795 2.764308 0.000000 10 H 2.821451 3.794127 2.615847 1.076826 0.000000 11 H 2.169843 2.495821 3.060305 2.137893 3.073242 12 H 2.156413 2.427587 2.495821 2.130682 2.558253 13 C 1.550838 2.156413 2.169843 1.508297 2.196286 14 C 3.612323 4.501307 3.988509 1.315658 2.072342 15 H 4.481355 5.441360 4.694884 2.091097 2.415558 16 H 3.937245 4.676605 4.548346 2.092446 3.042138 11 12 13 14 15 11 H 0.000000 12 H 1.751093 0.000000 13 C 1.084944 1.086954 0.000000 14 C 2.634128 3.170931 2.506188 0.000000 15 H 3.705105 4.079428 3.486474 1.073283 0.000000 16 H 2.446138 3.466927 2.766476 1.074590 1.824469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7439198 2.1867866 1.7839808 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7381689427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3316.chk" B after Tr= 0.000000 -0.000030 0.000000 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667020 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002018 0.000005633 -0.000004403 2 1 0.000001126 -0.000001700 0.000000916 3 1 0.000002526 0.000001706 0.000000531 4 1 0.000002528 0.000003251 -0.000000165 5 6 -0.000007439 -0.000008670 0.000000251 6 6 0.000011039 -0.000000170 0.000001993 7 1 -0.000004339 -0.000000425 0.000000377 8 1 -0.000003044 0.000000376 0.000000842 9 6 0.000002009 0.000005637 0.000004405 10 1 -0.000001124 -0.000001701 -0.000000919 11 1 0.000003044 0.000000377 -0.000000843 12 1 0.000004339 -0.000000427 -0.000000375 13 6 -0.000011034 -0.000000174 -0.000001995 14 6 0.000007432 -0.000008664 -0.000000248 15 1 -0.000002522 0.000003248 0.000000164 16 1 -0.000002523 0.000001704 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011039 RMS 0.000003938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004772 RMS 0.000001951 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.14D-08 DEPred=-2.42D-08 R= 8.84D-01 Trust test= 8.84D-01 RLast= 4.92D-03 DXMaxT set to 8.38D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00150 0.00303 0.00664 0.01727 0.01994 Eigenvalues --- 0.03199 0.03199 0.03314 0.03734 0.04126 Eigenvalues --- 0.04766 0.05421 0.05430 0.08886 0.09227 Eigenvalues --- 0.12754 0.12760 0.15314 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16085 0.20845 0.21963 Eigenvalues --- 0.22000 0.22085 0.26599 0.30922 0.31584 Eigenvalues --- 0.35255 0.35403 0.35443 0.35717 0.36285 Eigenvalues --- 0.36393 0.36603 0.36801 0.36839 0.37577 Eigenvalues --- 0.62923 0.65530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.08444947D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90221 0.09403 0.00857 -0.00674 0.00194 Iteration 1 RMS(Cart)= 0.00035927 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85027 0.00000 -0.00001 0.00002 0.00001 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93066 0.00000 -0.00002 0.00000 -0.00002 2.93064 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85027 0.00000 -0.00001 0.00002 0.00001 2.85028 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R13 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.08925 0.00000 -0.00001 0.00002 0.00002 2.08927 A2 2.01269 0.00000 0.00001 -0.00002 -0.00001 2.01268 A3 2.18125 0.00000 0.00000 0.00000 0.00000 2.18124 A4 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A5 2.12647 0.00000 0.00000 0.00000 0.00000 2.12648 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.90753 0.00000 0.00001 -0.00004 -0.00003 1.90750 A8 1.91959 0.00000 0.00000 -0.00003 -0.00003 1.91955 A9 1.95549 0.00000 0.00001 0.00001 0.00003 1.95551 A10 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A11 1.89174 0.00000 -0.00001 0.00003 0.00002 1.89176 A12 1.91199 0.00000 0.00000 0.00003 0.00003 1.91201 A13 2.01269 0.00000 0.00001 -0.00002 -0.00001 2.01268 A14 2.08925 0.00000 -0.00001 0.00002 0.00002 2.08927 A15 2.18125 0.00000 0.00000 0.00000 0.00000 2.18124 A16 1.95549 0.00000 0.00001 0.00001 0.00003 1.95551 A17 1.91199 0.00000 0.00000 0.00003 0.00003 1.91201 A18 1.89174 0.00000 -0.00001 0.00003 0.00002 1.89176 A19 1.91959 0.00000 0.00000 -0.00003 -0.00003 1.91955 A20 1.90753 0.00000 0.00001 -0.00004 -0.00003 1.90750 A21 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A22 2.12647 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 3.13668 0.00000 -0.00002 -0.00004 -0.00006 3.13662 D2 -0.00202 0.00000 0.00003 0.00005 0.00008 -0.00194 D3 -0.00564 0.00000 -0.00005 -0.00004 -0.00009 -0.00573 D4 3.13884 0.00000 0.00001 0.00004 0.00005 3.13889 D5 1.11751 0.00000 0.00033 0.00000 0.00033 1.11783 D6 -3.11056 0.00000 0.00033 -0.00005 0.00027 -3.11029 D7 -0.97957 0.00000 0.00033 -0.00003 0.00030 -0.97926 D8 -2.02338 0.00000 0.00035 0.00000 0.00035 -2.02303 D9 0.03174 0.00000 0.00035 -0.00005 0.00030 0.03204 D10 2.16273 0.00000 0.00035 -0.00002 0.00033 2.16306 D11 -1.12034 0.00000 0.00031 0.00001 0.00031 -1.12002 D12 1.01499 0.00000 0.00031 0.00000 0.00031 1.01530 D13 3.05660 0.00000 0.00030 0.00002 0.00032 3.05692 D14 3.05660 0.00000 0.00030 0.00002 0.00032 3.05692 D15 -1.09126 0.00000 0.00030 0.00002 0.00032 -1.09095 D16 0.95034 0.00000 0.00029 0.00004 0.00033 0.95067 D17 1.01499 0.00000 0.00031 0.00000 0.00031 1.01530 D18 -3.13287 0.00000 0.00031 0.00000 0.00031 -3.13256 D19 -1.09126 0.00000 0.00030 0.00002 0.00032 -1.09095 D20 -0.97957 0.00000 0.00033 -0.00003 0.00030 -0.97926 D21 -3.11056 0.00000 0.00033 -0.00005 0.00027 -3.11029 D22 1.11751 0.00000 0.00033 0.00000 0.00033 1.11783 D23 2.16273 0.00000 0.00035 -0.00002 0.00033 2.16306 D24 0.03174 0.00000 0.00035 -0.00005 0.00030 0.03204 D25 -2.02338 0.00000 0.00035 0.00000 0.00035 -2.02303 D26 -0.00202 0.00000 0.00003 0.00005 0.00008 -0.00194 D27 3.13668 0.00000 -0.00002 -0.00004 -0.00006 3.13662 D28 3.13884 0.00000 0.00001 0.00004 0.00005 3.13889 D29 -0.00564 0.00000 -0.00005 -0.00004 -0.00009 -0.00573 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000959 0.000060 NO RMS Displacement 0.000359 0.000040 NO Predicted change in Energy=-3.153421D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516335 0.115434 0.227592 2 1 0 -1.562740 0.220454 1.298280 3 1 0 -2.100064 0.922534 -1.612565 4 1 0 -2.678831 1.816230 -0.131004 5 6 0 -2.127478 0.991467 -0.540538 6 6 0 -0.726633 -1.069068 -0.270705 7 1 0 -1.212766 -1.986168 0.051909 8 1 0 -0.709926 -1.073684 -1.355510 9 6 0 1.516336 0.115418 -0.227592 10 1 0 1.562743 0.220438 -1.298280 11 1 0 0.709915 -1.073691 1.355510 12 1 0 1.212746 -1.986180 -0.051909 13 6 0 0.726622 -1.069076 0.270705 14 6 0 2.127488 0.991446 0.540538 15 1 0 2.678848 1.816203 0.131004 16 1 0 2.100073 0.922514 1.612564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 H 2.092445 3.042146 0.000000 4 H 2.091099 2.415577 1.824468 0.000000 5 C 1.315658 2.072352 1.074590 1.073285 0.000000 6 C 1.508302 2.196282 2.766475 3.486479 2.506190 7 H 2.130668 2.558339 3.466745 4.079342 3.170805 8 H 2.137875 3.073221 2.446109 3.705078 2.634101 9 C 3.066641 3.438027 3.955747 4.527859 3.760689 10 H 3.438027 4.063345 3.742709 4.679747 3.845308 11 H 2.764490 2.615922 4.548666 4.695207 3.988819 12 H 3.455834 3.794149 4.676642 5.441410 4.501360 13 C 2.536883 2.821343 3.937431 4.481458 3.612456 14 C 3.760688 3.845307 4.744765 4.922594 4.390155 15 H 4.527859 4.679746 5.164948 5.364082 4.922594 16 H 3.955747 3.742708 5.295527 5.164947 4.744765 6 7 8 9 10 6 C 0.000000 7 H 1.086958 0.000000 8 H 1.084944 1.751087 0.000000 9 C 2.536883 3.455834 2.764490 0.000000 10 H 2.821343 3.794150 2.615922 1.076827 0.000000 11 H 2.169854 2.495735 3.060323 2.137875 3.073221 12 H 2.156422 2.427734 2.495735 2.130668 2.558339 13 C 1.550830 2.156422 2.169854 1.508302 2.196282 14 C 3.612456 4.501360 3.988819 1.315658 2.072352 15 H 4.481458 5.441410 4.695207 2.091099 2.415577 16 H 3.937431 4.676642 4.548666 2.092445 3.042146 11 12 13 14 15 11 H 0.000000 12 H 1.751087 0.000000 13 C 1.084944 1.086958 0.000000 14 C 2.634101 3.170805 2.506190 0.000000 15 H 3.705078 4.079342 3.486479 1.073285 0.000000 16 H 2.446109 3.466745 2.766475 1.074590 1.824468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7447260 2.1864948 1.7838406 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7364623386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3316.chk" B after Tr= 0.000000 0.000012 0.000000 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667023 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000638 0.000002171 0.000001015 2 1 -0.000000656 0.000000038 -0.000000359 3 1 -0.000000466 -0.000000552 0.000000294 4 1 -0.000000905 -0.000000460 -0.000000094 5 6 0.000001859 0.000000414 0.000000396 6 6 0.000003361 -0.000000233 0.000000172 7 1 0.000000408 -0.000000898 0.000000087 8 1 0.000000557 -0.000000483 0.000000105 9 6 -0.000000633 0.000002168 -0.000001016 10 1 0.000000653 0.000000040 0.000000359 11 1 -0.000000558 -0.000000483 -0.000000104 12 1 -0.000000407 -0.000000897 -0.000000088 13 6 -0.000003365 -0.000000229 -0.000000172 14 6 -0.000001852 0.000000410 -0.000000396 15 1 0.000000902 -0.000000458 0.000000094 16 1 0.000000463 -0.000000550 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003365 RMS 0.000001021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005058 RMS 0.000000827 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.24D-09 DEPred=-3.15D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.46D-03 DXMaxT set to 8.38D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00303 0.00664 0.01727 0.01946 Eigenvalues --- 0.03199 0.03199 0.03312 0.04047 0.04126 Eigenvalues --- 0.04907 0.05421 0.05444 0.08718 0.09228 Eigenvalues --- 0.12746 0.12760 0.15244 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16081 0.21036 0.21963 Eigenvalues --- 0.22000 0.22256 0.27069 0.30986 0.31584 Eigenvalues --- 0.35255 0.35368 0.35443 0.35642 0.36285 Eigenvalues --- 0.36394 0.36603 0.36801 0.36825 0.37573 Eigenvalues --- 0.62923 0.65394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.04224546D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86168 0.15290 -0.01111 -0.00069 -0.00279 Iteration 1 RMS(Cart)= 0.00005479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85028 0.00000 0.00000 0.00000 0.00001 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93064 -0.00001 -0.00001 -0.00001 -0.00002 2.93062 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85028 0.00000 0.00000 0.00000 0.00001 2.85028 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R13 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A2 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A3 2.18124 0.00000 0.00000 -0.00001 0.00000 2.18124 A4 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A5 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.90750 0.00000 0.00001 0.00000 0.00000 1.90751 A8 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A9 1.95551 0.00000 -0.00001 0.00001 0.00000 1.95551 A10 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89176 0.00000 0.00000 -0.00001 0.00000 1.89176 A12 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A13 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A14 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A15 2.18124 0.00000 0.00000 -0.00001 0.00000 2.18124 A16 1.95551 0.00000 -0.00001 0.00001 0.00000 1.95551 A17 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A18 1.89176 0.00000 0.00000 -0.00001 0.00000 1.89176 A19 1.91955 0.00000 0.00000 0.00000 0.00000 1.91956 A20 1.90750 0.00000 0.00001 0.00000 0.00000 1.90751 A21 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A22 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 3.13662 0.00000 0.00000 0.00002 0.00002 3.13664 D2 -0.00194 0.00000 -0.00001 0.00001 -0.00001 -0.00195 D3 -0.00573 0.00000 0.00000 -0.00001 0.00000 -0.00574 D4 3.13889 0.00000 -0.00001 -0.00002 -0.00003 3.13886 D5 1.11783 0.00000 0.00004 0.00000 0.00003 1.11787 D6 -3.11029 0.00000 0.00004 -0.00001 0.00004 -3.11025 D7 -0.97926 0.00000 0.00003 0.00000 0.00004 -0.97923 D8 -2.02303 0.00000 0.00004 0.00002 0.00006 -2.02297 D9 0.03204 0.00000 0.00005 0.00001 0.00006 0.03209 D10 2.16306 0.00000 0.00004 0.00002 0.00006 2.16312 D11 -1.12002 0.00000 0.00002 0.00002 0.00003 -1.11999 D12 1.01530 0.00000 0.00001 0.00003 0.00004 1.01534 D13 3.05692 0.00000 0.00001 0.00002 0.00003 3.05695 D14 3.05692 0.00000 0.00001 0.00002 0.00003 3.05695 D15 -1.09095 0.00000 0.00000 0.00003 0.00004 -1.09091 D16 0.95067 0.00000 0.00001 0.00002 0.00003 0.95070 D17 1.01530 0.00000 0.00001 0.00003 0.00004 1.01534 D18 -3.13256 0.00000 0.00000 0.00004 0.00004 -3.13252 D19 -1.09095 0.00000 0.00000 0.00003 0.00004 -1.09091 D20 -0.97926 0.00000 0.00003 0.00000 0.00004 -0.97923 D21 -3.11029 0.00000 0.00004 -0.00001 0.00004 -3.11025 D22 1.11783 0.00000 0.00004 0.00000 0.00003 1.11787 D23 2.16306 0.00000 0.00004 0.00002 0.00006 2.16312 D24 0.03204 0.00000 0.00005 0.00001 0.00006 0.03209 D25 -2.02303 0.00000 0.00004 0.00002 0.00006 -2.02297 D26 -0.00194 0.00000 -0.00001 0.00001 -0.00001 -0.00195 D27 3.13662 0.00000 0.00000 0.00002 0.00002 3.13664 D28 3.13889 0.00000 -0.00001 -0.00002 -0.00003 3.13886 D29 -0.00573 0.00000 0.00000 -0.00001 0.00000 -0.00574 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000160 0.000060 NO RMS Displacement 0.000055 0.000040 NO Predicted change in Energy=-1.770030D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516324 0.115461 0.227581 2 1 0 -1.562699 0.220520 1.298266 3 1 0 -2.100149 0.922461 -1.612587 4 1 0 -2.678884 1.816207 -0.131045 5 6 0 -2.127515 0.991448 -0.540563 6 6 0 -0.726629 -1.069056 -0.270701 7 1 0 -1.212764 -1.986150 0.051929 8 1 0 -0.709923 -1.073693 -1.355507 9 6 0 1.516325 0.115445 -0.227581 10 1 0 1.562701 0.220504 -1.298266 11 1 0 0.709912 -1.073700 1.355507 12 1 0 1.212744 -1.986162 -0.051929 13 6 0 0.726618 -1.069063 0.270701 14 6 0 2.127525 0.991426 0.540563 15 1 0 2.678902 1.816180 0.131045 16 1 0 2.100158 0.922441 1.612587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 H 2.092443 3.042144 0.000000 4 H 2.091099 2.415578 1.824468 0.000000 5 C 1.315657 2.072351 1.074590 1.073285 0.000000 6 C 1.508305 2.196287 2.766470 3.486480 2.506189 7 H 2.130673 2.558359 3.466711 4.079326 3.170789 8 H 2.137881 3.073226 2.446109 3.705082 2.634104 9 C 3.066615 3.437970 3.955806 4.527879 3.760706 10 H 3.437970 4.063262 3.742728 4.679713 3.845278 11 H 2.764497 2.615920 4.548701 4.695246 3.988848 12 H 3.455829 3.794147 4.676644 5.441419 4.501361 13 C 2.536876 2.821326 3.937455 4.481476 3.612469 14 C 3.760706 3.845278 4.744896 4.922691 4.390239 15 H 4.527879 4.679713 5.165105 5.364192 4.922691 16 H 3.955805 3.742727 5.295689 5.165105 4.744895 6 7 8 9 10 6 C 0.000000 7 H 1.086959 0.000000 8 H 1.084944 1.751086 0.000000 9 C 2.536876 3.455829 2.764497 0.000000 10 H 2.821326 3.794147 2.615920 1.076826 0.000000 11 H 2.169844 2.495709 3.060315 2.137881 3.073226 12 H 2.156412 2.427731 2.495709 2.130673 2.558359 13 C 1.550820 2.156412 2.169844 1.508305 2.196287 14 C 3.612469 4.501361 3.988848 1.315657 2.072351 15 H 4.481476 5.441419 4.695246 2.091099 2.415578 16 H 3.937455 4.676644 4.548701 2.092443 3.042144 11 12 13 14 15 11 H 0.000000 12 H 1.751086 0.000000 13 C 1.084944 1.086959 0.000000 14 C 2.634104 3.170789 2.506189 0.000000 15 H 3.705082 4.079326 3.486480 1.073285 0.000000 16 H 2.446109 3.466711 2.766470 1.074590 1.824468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7448667 2.1864531 1.7838236 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7363852598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-3316.chk" B after Tr= 0.000000 0.000008 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667023 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000379 -0.000000529 0.000000321 2 1 0.000000148 0.000000089 -0.000000216 3 1 0.000000094 0.000000048 0.000000019 4 1 0.000000091 0.000000040 -0.000000065 5 6 -0.000000217 0.000000225 -0.000000162 6 6 0.000000439 0.000000027 0.000000297 7 1 -0.000000244 -0.000000031 -0.000000087 8 1 -0.000000181 0.000000132 0.000000072 9 6 0.000000378 -0.000000528 -0.000000321 10 1 -0.000000148 0.000000089 0.000000216 11 1 0.000000181 0.000000132 -0.000000072 12 1 0.000000244 -0.000000031 0.000000088 13 6 -0.000000438 0.000000026 -0.000000297 14 6 0.000000216 0.000000225 0.000000162 15 1 -0.000000091 0.000000039 0.000000065 16 1 -0.000000093 0.000000048 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000529 RMS 0.000000219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000129 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.30D-10 DEPred=-1.77D-10 R= 7.34D-01 Trust test= 7.34D-01 RLast= 2.06D-04 DXMaxT set to 8.38D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00157 0.00303 0.00664 0.01727 0.02087 Eigenvalues --- 0.03199 0.03199 0.03312 0.04126 0.04301 Eigenvalues --- 0.04857 0.05421 0.05434 0.08863 0.09228 Eigenvalues --- 0.12742 0.12760 0.15288 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.20957 0.21963 Eigenvalues --- 0.22000 0.22295 0.27315 0.31067 0.31584 Eigenvalues --- 0.35255 0.35283 0.35443 0.35613 0.36285 Eigenvalues --- 0.36412 0.36603 0.36801 0.36829 0.37622 Eigenvalues --- 0.62923 0.65827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.17369518D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.85109 0.15020 0.00471 -0.00539 -0.00061 Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93062 0.00000 0.00000 0.00000 0.00000 2.93062 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85028 0.00000 0.00000 0.00000 0.00000 2.85028 R11 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R13 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A2 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A3 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A4 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A5 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A8 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A9 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A10 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A11 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A12 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A13 2.01268 0.00000 0.00000 0.00000 0.00000 2.01268 A14 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A15 2.18124 0.00000 0.00000 0.00000 0.00000 2.18124 A16 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A17 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A18 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A19 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A20 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A21 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A22 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D2 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D3 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00573 D4 3.13886 0.00000 0.00000 0.00000 0.00001 3.13886 D5 1.11787 0.00000 -0.00001 0.00000 -0.00001 1.11785 D6 -3.11025 0.00000 -0.00001 0.00000 -0.00001 -3.11027 D7 -0.97923 0.00000 -0.00001 0.00000 -0.00001 -0.97924 D8 -2.02297 0.00000 -0.00002 0.00000 -0.00002 -2.02299 D9 0.03209 0.00000 -0.00002 0.00000 -0.00002 0.03208 D10 2.16312 0.00000 -0.00002 0.00000 -0.00002 2.16310 D11 -1.11999 0.00000 -0.00001 0.00000 -0.00001 -1.12000 D12 1.01534 0.00000 -0.00001 0.00000 -0.00001 1.01533 D13 3.05695 0.00000 -0.00001 0.00000 -0.00001 3.05694 D14 3.05695 0.00000 -0.00001 0.00000 -0.00001 3.05694 D15 -1.09091 0.00000 -0.00001 0.00000 -0.00001 -1.09092 D16 0.95070 0.00000 -0.00001 0.00000 -0.00001 0.95069 D17 1.01534 0.00000 -0.00001 0.00000 -0.00001 1.01533 D18 -3.13252 0.00000 -0.00001 0.00000 -0.00001 -3.13253 D19 -1.09091 0.00000 -0.00001 0.00000 -0.00001 -1.09092 D20 -0.97923 0.00000 -0.00001 0.00000 -0.00001 -0.97924 D21 -3.11025 0.00000 -0.00001 0.00000 -0.00001 -3.11027 D22 1.11787 0.00000 -0.00001 0.00000 -0.00001 1.11785 D23 2.16312 0.00000 -0.00002 0.00000 -0.00002 2.16310 D24 0.03209 0.00000 -0.00002 0.00000 -0.00002 0.03207 D25 -2.02297 0.00000 -0.00002 0.00000 -0.00002 -2.02299 D26 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D27 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D28 3.13886 0.00000 0.00000 0.00000 0.00001 3.13886 D29 -0.00574 0.00000 0.00000 0.00000 0.00000 -0.00573 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000055 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-8.790074D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0733 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,13) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,13) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R13 R(12,13) 1.087 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7062 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.318 -DE/DX = 0.0 ! ! A3 A(5,1,6) 124.9758 -DE/DX = 0.0 ! ! A4 A(1,5,3) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,5,4) 121.8382 -DE/DX = 0.0 ! ! A6 A(3,5,4) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2921 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9826 -DE/DX = 0.0 ! ! A9 A(1,6,13) 112.0426 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4613 -DE/DX = 0.0 ! ! A11 A(7,6,13) 108.3897 -DE/DX = 0.0 ! ! A12 A(8,6,13) 109.5503 -DE/DX = 0.0 ! ! A13 A(10,9,13) 115.318 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7062 -DE/DX = 0.0 ! ! A15 A(13,9,14) 124.9758 -DE/DX = 0.0 ! ! A16 A(6,13,9) 112.0426 -DE/DX = 0.0 ! ! A17 A(6,13,11) 109.5503 -DE/DX = 0.0 ! ! A18 A(6,13,12) 108.3897 -DE/DX = 0.0 ! ! A19 A(9,13,11) 109.9826 -DE/DX = 0.0 ! ! A20 A(9,13,12) 109.2921 -DE/DX = 0.0 ! ! A21 A(11,13,12) 107.4613 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 179.7163 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -0.1118 -DE/DX = 0.0 ! ! D3 D(6,1,5,3) -0.3287 -DE/DX = 0.0 ! ! D4 D(6,1,5,4) 179.8432 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 64.049 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -178.2043 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -56.1056 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) -115.9078 -DE/DX = 0.0 ! ! D9 D(5,1,6,8) 1.8389 -DE/DX = 0.0 ! ! D10 D(5,1,6,13) 123.9376 -DE/DX = 0.0 ! ! D11 D(1,6,13,9) -64.1708 -DE/DX = 0.0 ! ! D12 D(1,6,13,11) 58.1745 -DE/DX = 0.0 ! ! D13 D(1,6,13,12) 175.1502 -DE/DX = 0.0 ! ! D14 D(7,6,13,9) 175.1502 -DE/DX = 0.0 ! ! D15 D(7,6,13,11) -62.5046 -DE/DX = 0.0 ! ! D16 D(7,6,13,12) 54.4711 -DE/DX = 0.0 ! ! D17 D(8,6,13,9) 58.1745 -DE/DX = 0.0 ! ! D18 D(8,6,13,11) -179.4803 -DE/DX = 0.0 ! ! D19 D(8,6,13,12) -62.5046 -DE/DX = 0.0 ! ! D20 D(10,9,13,6) -56.1056 -DE/DX = 0.0 ! ! D21 D(10,9,13,11) -178.2043 -DE/DX = 0.0 ! ! D22 D(10,9,13,12) 64.049 -DE/DX = 0.0 ! ! D23 D(14,9,13,6) 123.9376 -DE/DX = 0.0 ! ! D24 D(14,9,13,11) 1.8389 -DE/DX = 0.0 ! ! D25 D(14,9,13,12) -115.9078 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -0.1118 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 179.7163 -DE/DX = 0.0 ! ! D28 D(13,9,14,15) 179.8432 -DE/DX = 0.0 ! ! D29 D(13,9,14,16) -0.3287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516324 0.115461 0.227581 2 1 0 -1.562699 0.220520 1.298266 3 1 0 -2.100149 0.922461 -1.612587 4 1 0 -2.678884 1.816207 -0.131045 5 6 0 -2.127515 0.991448 -0.540563 6 6 0 -0.726629 -1.069056 -0.270701 7 1 0 -1.212764 -1.986150 0.051929 8 1 0 -0.709923 -1.073693 -1.355507 9 6 0 1.516325 0.115445 -0.227581 10 1 0 1.562701 0.220504 -1.298266 11 1 0 0.709912 -1.073700 1.355507 12 1 0 1.212744 -1.986162 -0.051929 13 6 0 0.726618 -1.069063 0.270701 14 6 0 2.127525 0.991426 0.540563 15 1 0 2.678902 1.816180 0.131045 16 1 0 2.100158 0.922441 1.612587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 H 2.092443 3.042144 0.000000 4 H 2.091099 2.415578 1.824468 0.000000 5 C 1.315657 2.072351 1.074590 1.073285 0.000000 6 C 1.508305 2.196287 2.766470 3.486480 2.506189 7 H 2.130673 2.558359 3.466711 4.079326 3.170789 8 H 2.137881 3.073226 2.446109 3.705082 2.634104 9 C 3.066615 3.437970 3.955806 4.527879 3.760706 10 H 3.437970 4.063262 3.742728 4.679713 3.845278 11 H 2.764497 2.615920 4.548701 4.695246 3.988848 12 H 3.455829 3.794147 4.676644 5.441419 4.501361 13 C 2.536876 2.821326 3.937455 4.481476 3.612469 14 C 3.760706 3.845278 4.744896 4.922691 4.390239 15 H 4.527879 4.679713 5.165105 5.364192 4.922691 16 H 3.955805 3.742727 5.295689 5.165105 4.744895 6 7 8 9 10 6 C 0.000000 7 H 1.086959 0.000000 8 H 1.084944 1.751086 0.000000 9 C 2.536876 3.455829 2.764497 0.000000 10 H 2.821326 3.794147 2.615920 1.076826 0.000000 11 H 2.169844 2.495709 3.060315 2.137881 3.073226 12 H 2.156412 2.427731 2.495709 2.130673 2.558359 13 C 1.550820 2.156412 2.169844 1.508305 2.196287 14 C 3.612469 4.501361 3.988848 1.315657 2.072351 15 H 4.481476 5.441419 4.695246 2.091099 2.415578 16 H 3.937455 4.676644 4.548701 2.092443 3.042144 11 12 13 14 15 11 H 0.000000 12 H 1.751086 0.000000 13 C 1.084944 1.086959 0.000000 14 C 2.634104 3.170789 2.506189 0.000000 15 H 3.705082 4.079326 3.486480 1.073285 0.000000 16 H 2.446109 3.466711 2.766470 1.074590 1.824468 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7448667 2.1864531 1.7838236 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48701 1.62137 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72967 1.76959 1.97846 2.18684 2.25559 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266734 0.398151 -0.055068 -0.051146 0.549012 0.267079 2 H 0.398151 0.461022 0.002328 -0.002165 -0.040204 -0.041263 3 H -0.055068 0.002328 0.472002 -0.021818 0.399978 -0.001964 4 H -0.051146 -0.002165 -0.021818 0.467187 0.396373 0.002631 5 C 0.549012 -0.040204 0.399978 0.396373 5.187655 -0.078346 6 C 0.267079 -0.041263 -0.001964 0.002631 -0.078346 5.458636 7 H -0.048816 -0.000154 0.000080 -0.000064 0.000533 0.387701 8 H -0.050529 0.002267 0.002358 0.000056 0.001954 0.391221 9 C 0.001764 0.000186 0.000027 0.000006 0.000696 -0.090296 10 H 0.000186 0.000019 0.000028 0.000001 0.000060 -0.000404 11 H -0.001258 0.001946 0.000004 0.000001 0.000080 -0.041199 12 H 0.003922 -0.000024 0.000000 0.000001 -0.000049 -0.045025 13 C -0.090296 -0.000404 0.000001 -0.000071 0.000848 0.248420 14 C 0.000696 0.000060 0.000000 0.000004 -0.000064 0.000848 15 H 0.000006 0.000001 0.000000 0.000000 0.000004 -0.000071 16 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.048816 -0.050529 0.001764 0.000186 -0.001258 0.003922 2 H -0.000154 0.002267 0.000186 0.000019 0.001946 -0.000024 3 H 0.000080 0.002358 0.000027 0.000028 0.000004 0.000000 4 H -0.000064 0.000056 0.000006 0.000001 0.000001 0.000001 5 C 0.000533 0.001954 0.000696 0.000060 0.000080 -0.000049 6 C 0.387701 0.391221 -0.090296 -0.000404 -0.041199 -0.045025 7 H 0.503812 -0.023223 0.003922 -0.000024 -0.001294 -0.001409 8 H -0.023223 0.501009 -0.001258 0.001946 0.002908 -0.001294 9 C 0.003922 -0.001258 5.266734 0.398151 -0.050529 -0.048816 10 H -0.000024 0.001946 0.398151 0.461022 0.002267 -0.000154 11 H -0.001294 0.002908 -0.050529 0.002267 0.501009 -0.023223 12 H -0.001409 -0.001294 -0.048816 -0.000154 -0.023223 0.503812 13 C -0.045025 -0.041199 0.267079 -0.041263 0.391221 0.387701 14 C -0.000049 0.000080 0.549012 -0.040204 0.001954 0.000533 15 H 0.000001 0.000001 -0.051146 -0.002165 0.000056 -0.000064 16 H 0.000000 0.000004 -0.055068 0.002328 0.002358 0.000080 13 14 15 16 1 C -0.090296 0.000696 0.000006 0.000027 2 H -0.000404 0.000060 0.000001 0.000028 3 H 0.000001 0.000000 0.000000 0.000000 4 H -0.000071 0.000004 0.000000 0.000000 5 C 0.000848 -0.000064 0.000004 0.000000 6 C 0.248420 0.000848 -0.000071 0.000001 7 H -0.045025 -0.000049 0.000001 0.000000 8 H -0.041199 0.000080 0.000001 0.000004 9 C 0.267079 0.549012 -0.051146 -0.055068 10 H -0.041263 -0.040204 -0.002165 0.002328 11 H 0.391221 0.001954 0.000056 0.002358 12 H 0.387701 0.000533 -0.000064 0.000080 13 C 5.458636 -0.078346 0.002631 -0.001964 14 C -0.078346 5.187655 0.396373 0.399978 15 H 0.002631 0.396373 0.467187 -0.021818 16 H -0.001964 0.399978 -0.021818 0.472002 Mulliken charges: 1 1 C -0.190464 2 H 0.218207 3 H 0.202044 4 H 0.209005 5 C -0.418530 6 C -0.457969 7 H 0.224009 8 H 0.213698 9 C -0.190464 10 H 0.218207 11 H 0.213698 12 H 0.224009 13 C -0.457969 14 C -0.418530 15 H 0.209005 16 H 0.202044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 5 C -0.007482 6 C -0.020262 9 C 0.027743 13 C -0.020262 14 C -0.007482 Electronic spatial extent (au): = 735.8530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7920 YY= -38.3951 ZZ= -36.3101 XY= 0.0000 XZ= -0.2646 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9596 YY= 0.4373 ZZ= 2.5223 XY= 0.0000 XZ= -0.2646 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.8719 ZZZ= 0.0000 XYY= -0.0001 XXY= 7.8969 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.7598 YYZ= 0.0000 XYZ= 0.8717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.4796 YYYY= -250.3229 ZZZZ= -104.8286 XXXY= 0.0015 XXXZ= -47.4739 YYYX= 0.0007 YYYZ= 0.0002 ZZZX= -39.7394 ZZZY= 0.0002 XXYY= -133.3613 XXZZ= -121.4553 YYZZ= -62.8810 XXYZ= 0.0001 YYXZ= -15.8864 ZZXY= 0.0003 N-N= 2.187363852598D+02 E-N=-9.757237862221D+02 KE= 2.312792840962D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|KR411|25-Oct-201 3|0||# opt=tight hf/3-21g nosymm geom=connectivity||Title Card Require d||0,1|C,-1.5163237581,0.1154605433,0.227580927|H,-1.5626985642,0.2205 195125,1.298266159|H,-2.1001488132,0.9224614385,-1.6125866914|H,-2.678 8839167,1.8162069901,-0.1310446325|C,-2.127515418,0.9914475533,-0.5405 626254|C,-0.7266285801,-1.0690557925,-0.2707011794|H,-1.2127640718,-1. 9861498056,0.0519292615|H,-0.7099231101,-1.0736925293,-1.3555066279|C, 1.5163248091,0.1154453633,-0.2275809367|H,1.5627007937,0.2205037052,-1 .2982661794|H,0.7099122746,-1.0736995377,1.3555067028|H,1.2127441075,- 1.9861619387,-0.0519291261|C,0.7266177908,-1.0690630419,0.2707012539|C ,2.1275250557,0.9914264335,0.5405625572|H,2.678901777,1.8161803449,0.1 31044507|H,2.1001576238,0.9224407608,1.6125866304||Version=EM64W-G09Re vD.01|HF=-231.691667|RMSD=4.078e-009|RMSF=2.194e-007|Dipole=-0.0000007 ,-0.1496875,0.|Quadrupole=-2.2004036,0.325123,1.8752806,0.0000126,-0.1 967248,0.0000013|PG=C01 [X(C6H10)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 13:17:54 2013.