Entering Link 1 = C:\G09W\l1.exe PID= 4312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF8.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Conformer8_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.96834 4.25699 2.52284 H 2.00121 4.52283 2.40013 H 0.25065 5.00678 2.25489 C 0.61885 3.06632 2.96046 H 1.63637 2.71305 2.94995 C 0.21651 1.69559 3.46426 H 0.938 1.35882 4.20356 H -0.72672 1.80698 3.99425 C 0.03572 0.60844 2.38951 H 0.54174 -0.29097 2.73301 H -1.01659 0.34937 2.31168 C 0.57244 0.92912 1.00977 H -0.41759 1.26753 0.75371 C 1.03866 1.20767 -0.18873 H 0.40837 1.63736 -0.94415 H 2.06054 1.03757 -0.4642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 estimate D2E/DX2 ! ! R2 R(1,3) 1.0719 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.5148 estimate D2E/DX2 ! ! R6 R(6,7) 1.0865 estimate D2E/DX2 ! ! R7 R(6,8) 1.0877 estimate D2E/DX2 ! ! R8 R(6,9) 1.5394 estimate D2E/DX2 ! ! R9 R(9,10) 1.0877 estimate D2E/DX2 ! ! R10 R(9,11) 1.0865 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0771 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0736 estimate D2E/DX2 ! ! R15 R(14,16) 1.0719 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2552 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1733 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.5643 estimate D2E/DX2 ! ! A4 A(1,4,5) 92.4428 estimate D2E/DX2 ! ! A5 A(5,4,6) 87.5572 estimate D2E/DX2 ! ! A6 A(4,6,7) 109.2929 estimate D2E/DX2 ! ! A7 A(4,6,8) 107.4412 estimate D2E/DX2 ! ! A8 A(4,6,9) 115.98 estimate D2E/DX2 ! ! A9 A(7,6,8) 106.0245 estimate D2E/DX2 ! ! A10 A(7,6,9) 109.5209 estimate D2E/DX2 ! ! A11 A(8,6,9) 108.1007 estimate D2E/DX2 ! ! A12 A(6,9,10) 107.9907 estimate D2E/DX2 ! ! A13 A(6,9,11) 109.3996 estimate D2E/DX2 ! ! A14 A(6,9,12) 116.411 estimate D2E/DX2 ! ! A15 A(10,9,11) 106.0245 estimate D2E/DX2 ! ! A16 A(10,9,12) 107.3301 estimate D2E/DX2 ! ! A17 A(11,9,12) 109.1711 estimate D2E/DX2 ! ! A18 A(9,12,13) 87.5572 estimate D2E/DX2 ! ! A19 A(13,12,14) 92.4428 estimate D2E/DX2 ! ! A20 A(12,14,15) 121.1733 estimate D2E/DX2 ! ! A21 A(12,14,16) 122.5643 estimate D2E/DX2 ! ! A22 A(15,14,16) 116.2552 estimate D2E/DX2 ! ! A23 L(1,4,6,5,-1) 180.0 estimate D2E/DX2 ! ! A24 L(9,12,14,13,-1) 180.0 estimate D2E/DX2 ! ! A25 L(1,4,6,5,-2) 180.0 estimate D2E/DX2 ! ! A26 L(9,12,14,13,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -5.5669 estimate D2E/DX2 ! ! D2 D(3,1,4,5) 173.4225 estimate D2E/DX2 ! ! D3 D(2,1,6,7) 35.7537 estimate D2E/DX2 ! ! D4 D(2,1,6,8) 150.3703 estimate D2E/DX2 ! ! D5 D(2,1,6,9) -88.6079 estimate D2E/DX2 ! ! D6 D(3,1,6,7) -145.257 estimate D2E/DX2 ! ! D7 D(3,1,6,8) -30.6403 estimate D2E/DX2 ! ! D8 D(3,1,6,9) 90.3815 estimate D2E/DX2 ! ! D9 D(5,4,6,7) 41.3205 estimate D2E/DX2 ! ! D10 D(5,4,6,8) 155.9372 estimate D2E/DX2 ! ! D11 D(5,4,6,9) -83.041 estimate D2E/DX2 ! ! D12 D(4,6,9,10) 134.0483 estimate D2E/DX2 ! ! D13 D(4,6,9,11) -110.9867 estimate D2E/DX2 ! ! D14 D(4,6,9,12) 13.32 estimate D2E/DX2 ! ! D15 D(7,6,9,10) 9.8045 estimate D2E/DX2 ! ! D16 D(7,6,9,11) 124.7696 estimate D2E/DX2 ! ! D17 D(7,6,9,12) -110.9237 estimate D2E/DX2 ! ! D18 D(8,6,9,10) -105.2839 estimate D2E/DX2 ! ! D19 D(8,6,9,11) 9.6812 estimate D2E/DX2 ! ! D20 D(8,6,9,12) 133.9879 estimate D2E/DX2 ! ! D21 D(6,9,12,13) -94.5508 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 144.3695 estimate D2E/DX2 ! ! D23 D(11,9,12,13) 29.8727 estimate D2E/DX2 ! ! D24 D(6,9,14,15) -93.5402 estimate D2E/DX2 ! ! D25 D(6,9,14,16) 85.4492 estimate D2E/DX2 ! ! D26 D(10,9,14,15) 145.3802 estimate D2E/DX2 ! ! D27 D(10,9,14,16) -35.6305 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 30.8834 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -150.1273 estimate D2E/DX2 ! ! D30 D(13,12,14,15) 1.0106 estimate D2E/DX2 ! ! D31 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968344 4.256992 2.522842 2 1 0 2.001209 4.522830 2.400125 3 1 0 0.250648 5.006776 2.254889 4 6 0 0.618853 3.066316 2.960462 5 1 0 1.636369 2.713052 2.949949 6 6 0 0.216512 1.695587 3.464259 7 1 0 0.938005 1.358822 4.203558 8 1 0 -0.726718 1.806981 3.994254 9 6 0 0.035720 0.608439 2.389513 10 1 0 0.541744 -0.290968 2.733013 11 1 0 -1.016588 0.349371 2.311678 12 6 0 0.572441 0.929118 1.009772 13 1 0 -0.417586 1.267532 0.753708 14 6 0 1.038660 1.207674 -0.188731 15 1 0 0.408375 1.637356 -0.944147 16 1 0 2.060544 1.037568 -0.464196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073564 0.000000 3 H 1.071944 1.822022 0.000000 4 C 1.315813 2.084783 2.097330 0.000000 5 H 1.735635 1.926320 2.768484 1.077147 0.000000 6 C 2.830603 3.508679 3.525297 1.514790 1.820919 7 H 3.350390 3.793906 4.192534 2.136044 1.973117 8 H 3.322777 4.166374 3.770852 2.113105 2.737831 9 C 3.768223 4.380151 4.405643 2.589824 2.702881 10 H 4.572756 5.041181 5.327235 3.365864 3.204591 11 H 4.387943 5.150989 4.827063 3.236878 3.610064 12 C 3.677072 4.109650 4.275648 2.893953 2.842297 13 H 3.739988 4.377011 4.084365 3.029785 3.336426 14 C 4.081165 4.314967 4.585349 3.680789 3.531959 15 H 4.381332 4.695449 4.648840 4.163196 4.222450 16 H 4.525482 4.511642 5.140406 4.233507 3.826690 6 7 8 9 10 6 C 0.000000 7 H 1.086520 0.000000 8 H 1.087651 1.736650 0.000000 9 C 1.539369 2.160545 2.143131 0.000000 10 H 2.141704 2.245292 2.757012 1.087651 0.000000 11 H 2.158998 2.901488 2.244931 1.086520 1.736650 12 C 2.595895 3.243232 3.371290 1.514790 2.111661 13 H 2.816452 3.707752 3.299653 1.820919 2.695716 14 C 3.776020 4.396042 4.579640 2.830603 3.321061 15 H 4.412964 5.182371 5.070012 3.508679 4.154242 16 H 4.389329 4.811573 5.314001 3.525297 3.780728 11 12 13 14 15 11 H 0.000000 12 C 2.134498 0.000000 13 H 1.905018 1.077147 0.000000 14 C 3.348548 1.315813 1.735635 0.000000 15 H 3.780188 2.084783 1.923979 1.073564 0.000000 16 H 4.200933 2.097330 2.770795 1.071944 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039701 -1.235865 0.094741 2 1 0 -2.177919 -1.849855 -0.775001 3 1 0 -2.392287 -1.641292 1.022305 4 6 0 -1.451005 -0.061920 0.013163 5 1 0 -1.209206 -0.203986 -1.026835 6 6 0 -0.773287 1.289549 -0.080751 7 1 0 -1.043673 1.762166 -1.020991 8 1 0 -1.190482 1.918572 0.702360 9 6 0 0.758449 1.287894 0.072343 10 1 0 1.175266 1.913901 -0.713383 11 1 0 1.027879 1.765006 1.010584 12 6 0 1.442815 -0.060697 -0.014460 13 1 0 1.391652 -0.104289 1.060588 14 6 0 2.037285 -1.232142 -0.089860 15 1 0 2.247940 -1.806229 0.792516 16 1 0 2.323492 -1.674901 -1.023195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340028 2.4953501 1.7070115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4871666993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.471945832 A.U. after 12 cycles Convg = 0.5527D-08 -V/T = 2.0003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20512 -11.20435 -11.17087 -11.17019 -11.16840 Alpha occ. eigenvalues -- -11.16770 -1.11333 -1.05870 -1.00721 -0.90500 Alpha occ. eigenvalues -- -0.77243 -0.72445 -0.66711 -0.62767 -0.61998 Alpha occ. eigenvalues -- -0.59952 -0.57202 -0.55453 -0.52855 -0.39272 Alpha occ. eigenvalues -- -0.38482 -0.36784 -0.35935 Alpha virt. eigenvalues -- 0.17608 0.19130 0.23059 0.25227 0.28964 Alpha virt. eigenvalues -- 0.29061 0.34741 0.34982 0.36950 0.37572 Alpha virt. eigenvalues -- 0.38735 0.43138 0.44507 0.45683 0.50042 Alpha virt. eigenvalues -- 0.58439 0.63824 0.91357 0.92773 0.95321 Alpha virt. eigenvalues -- 0.98510 1.03285 1.03607 1.06765 1.08046 Alpha virt. eigenvalues -- 1.11188 1.11658 1.12820 1.14872 1.17460 Alpha virt. eigenvalues -- 1.22964 1.24717 1.27222 1.28442 1.29784 Alpha virt. eigenvalues -- 1.30612 1.33429 1.35813 1.36031 1.41559 Alpha virt. eigenvalues -- 1.42168 1.47204 1.51950 1.59990 1.62369 Alpha virt. eigenvalues -- 1.76266 1.91744 2.00579 2.17435 2.21736 Alpha virt. eigenvalues -- 2.86017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156120 0.435450 0.383332 0.539889 -0.128493 0.007215 2 H 0.435450 0.496362 -0.035540 -0.075165 -0.031760 0.002679 3 H 0.383332 -0.035540 0.528951 -0.067220 0.010663 -0.001886 4 C 0.539889 -0.075165 -0.067220 5.504369 0.377949 0.193333 5 H -0.128493 -0.031760 0.010663 0.377949 0.687214 -0.115092 6 C 0.007215 0.002679 -0.001886 0.193333 -0.115092 5.447041 7 H 0.001447 0.000077 -0.000096 -0.055375 -0.023156 0.420881 8 H -0.003159 -0.000126 0.000401 -0.067010 0.010842 0.379085 9 C -0.002379 -0.000039 -0.000025 -0.074729 -0.002500 0.245857 10 H 0.000050 0.000002 0.000000 0.004331 -0.000037 -0.039168 11 H 0.000062 0.000001 -0.000002 0.002262 -0.000128 -0.045135 12 C -0.000614 0.000003 0.000007 -0.018010 0.003686 -0.073995 13 H 0.000204 -0.000002 0.000027 0.002522 0.000040 0.001513 14 C -0.000139 0.000011 -0.000003 -0.000926 0.000457 -0.002905 15 H 0.000008 -0.000001 -0.000001 -0.000004 0.000000 -0.000053 16 H -0.000006 -0.000002 0.000001 0.000019 0.000051 -0.000001 7 8 9 10 11 12 1 C 0.001447 -0.003159 -0.002379 0.000050 0.000062 -0.000614 2 H 0.000077 -0.000126 -0.000039 0.000002 0.000001 0.000003 3 H -0.000096 0.000401 -0.000025 0.000000 -0.000002 0.000007 4 C -0.055375 -0.067010 -0.074729 0.004331 0.002262 -0.018010 5 H -0.023156 0.010842 -0.002500 -0.000037 -0.000128 0.003686 6 C 0.420881 0.379085 0.245857 -0.039168 -0.045135 -0.073995 7 H 0.491305 -0.035754 -0.043876 -0.005129 0.002760 0.002466 8 H -0.035754 0.526823 -0.041160 0.001299 -0.004860 0.004311 9 C -0.043876 -0.041160 5.453347 0.379187 0.425056 0.183740 10 H -0.005129 0.001299 0.379187 0.520818 -0.035999 -0.066599 11 H 0.002760 -0.004860 0.425056 -0.035999 0.493090 -0.055632 12 C 0.002466 0.004311 0.183740 -0.066599 -0.055632 5.511726 13 H -0.000163 -0.000070 -0.113479 0.010639 -0.027011 0.381595 14 C 0.000066 0.000051 0.007505 -0.003250 0.001844 0.538382 15 H 0.000001 0.000002 0.002664 -0.000122 0.000082 -0.075538 16 H -0.000003 0.000000 -0.001850 0.000365 -0.000099 -0.066894 13 14 15 16 1 C 0.000204 -0.000139 0.000008 -0.000006 2 H -0.000002 0.000011 -0.000001 -0.000002 3 H 0.000027 -0.000003 -0.000001 0.000001 4 C 0.002522 -0.000926 -0.000004 0.000019 5 H 0.000040 0.000457 0.000000 0.000051 6 C 0.001513 -0.002905 -0.000053 -0.000001 7 H -0.000163 0.000066 0.000001 -0.000003 8 H -0.000070 0.000051 0.000002 0.000000 9 C -0.113479 0.007505 0.002664 -0.001850 10 H 0.010639 -0.003250 -0.000122 0.000365 11 H -0.027011 0.001844 0.000082 -0.000099 12 C 0.381595 0.538382 -0.075538 -0.066894 13 H 0.685848 -0.130159 -0.031660 0.010633 14 C -0.130159 5.158703 0.436181 0.383099 15 H -0.031660 0.436181 0.495867 -0.035501 16 H 0.010633 0.383099 -0.035501 0.529241 Mulliken atomic charges: 1 1 C -0.388987 2 H 0.208050 3 H 0.181391 4 C -0.266233 5 H 0.210265 6 C -0.419367 7 H 0.244551 8 H 0.229327 9 C -0.417319 10 H 0.233612 11 H 0.243710 12 C -0.268634 13 H 0.209525 14 C -0.388917 15 H 0.208076 16 H 0.180949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000455 4 C -0.055968 6 C 0.054511 9 C 0.060004 12 C -0.059109 14 C 0.000107 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 744.9945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1126 Y= 1.1385 Z= 0.0130 Tot= 1.1441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4687 YY= -36.4942 ZZ= -37.9141 XY= 0.0509 XZ= 1.7494 YZ= 0.0662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1764 YY= 2.7981 ZZ= 1.3782 XY= 0.0509 XZ= 1.7494 YZ= 0.0662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7190 YYY= 2.1866 ZZZ= 0.0827 XYY= 0.0786 XXY= -3.6776 XXZ= 0.9171 XZZ= 0.2599 YZZ= 0.3350 YYZ= -0.2343 XYZ= -0.8914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -672.3360 YYYY= -347.2328 ZZZZ= -73.6617 XXXY= -0.4949 XXXZ= 3.4045 YYYX= 0.3965 YYYZ= 0.1742 ZZZX= 2.5089 ZZZY= 0.0810 XXYY= -146.5971 XXZZ= -108.9430 YYZZ= -64.0894 XXYZ= -0.4058 YYXZ= 4.0920 ZZXY= -0.0335 N-N= 2.174871666993D+02 E-N=-9.726370226115D+02 KE= 2.314025286561D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.065279098 0.036086061 -0.007254463 2 1 -0.003334062 -0.000574157 -0.003546097 3 1 -0.000419691 0.010411874 0.001832382 4 6 0.124781115 -0.042935786 -0.008075418 5 1 0.021012938 -0.007007701 0.002446872 6 6 -0.074761386 0.016404367 0.026994800 7 1 -0.000076347 0.007442028 -0.006121424 8 1 -0.002322562 -0.012183585 0.001451247 9 6 0.051150721 -0.050579832 0.025920912 10 1 -0.003546243 0.000451919 0.010753968 11 1 0.007183404 0.003916379 -0.003866810 12 6 -0.118245859 0.048658477 -0.033702244 13 1 -0.017015924 0.011518503 -0.004396381 14 6 0.072399988 -0.020523770 0.003931767 15 1 0.002823199 -0.001779111 0.000877218 16 1 0.005649806 0.000694334 -0.007246328 ------------------------------------------------------------------- Cartesian Forces: Max 0.124781115 RMS 0.035450378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.120097560 RMS 0.026405424 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00335 0.00335 0.00411 0.00866 Eigenvalues --- 0.01362 0.01837 0.01840 0.02951 0.03078 Eigenvalues --- 0.03113 0.04784 0.04849 0.05508 0.07098 Eigenvalues --- 0.08948 0.09047 0.12723 0.12809 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21966 0.21976 0.28575 0.30874 0.30874 Eigenvalues --- 0.35085 0.35085 0.35218 0.35218 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36985 0.36985 Eigenvalues --- 0.62986 0.62986 RFO step: Lambda=-1.89496053D-01 EMin= 2.45171013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.11130985 RMS(Int)= 0.00644436 Iteration 2 RMS(Cart)= 0.01119195 RMS(Int)= 0.00034961 Iteration 3 RMS(Cart)= 0.00010200 RMS(Int)= 0.00034711 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00034711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02874 -0.00294 0.00000 -0.00190 -0.00190 2.02684 R2 2.02568 0.00711 0.00000 0.00458 0.00458 2.03026 R3 2.48653 0.02620 0.00000 0.01153 0.01153 2.49805 R4 2.03551 0.02212 0.00000 0.01442 0.01442 2.04994 R5 2.86254 0.02161 0.00000 0.01563 0.01563 2.87817 R6 2.05323 -0.00652 0.00000 -0.00434 -0.00434 2.04889 R7 2.05536 0.00147 0.00000 0.00098 0.00098 2.05635 R8 2.90899 0.01075 0.00000 0.00815 0.00815 2.91714 R9 2.05536 0.00137 0.00000 0.00092 0.00092 2.05628 R10 2.05323 -0.00761 0.00000 -0.00507 -0.00507 2.04816 R11 2.86254 0.02582 0.00000 0.01868 0.01867 2.88121 R12 2.03551 0.02030 0.00000 0.01324 0.01324 2.04875 R13 2.48653 0.02630 0.00000 0.01157 0.01158 2.49810 R14 2.02874 -0.00299 0.00000 -0.00193 -0.00193 2.02681 R15 2.02568 0.00714 0.00000 0.00460 0.00460 2.03028 A1 2.02904 -0.00495 0.00000 -0.00511 -0.00511 2.02393 A2 2.11487 -0.00187 0.00000 -0.00193 -0.00193 2.11294 A3 2.13915 0.00677 0.00000 0.00698 0.00698 2.14613 A4 1.61343 0.05995 0.00000 0.08817 0.08819 1.70162 A5 1.52816 0.05867 0.00000 0.08685 0.08686 1.61503 A6 1.90752 -0.00080 0.00000 -0.00471 -0.00462 1.90290 A7 1.87520 0.01416 0.00000 0.01786 0.01820 1.89341 A8 2.02423 -0.01419 0.00000 -0.01281 -0.01308 2.01115 A9 1.85048 -0.00093 0.00000 0.00036 0.00094 1.85141 A10 1.91150 -0.00313 0.00000 -0.00516 -0.00552 1.90598 A11 1.88671 0.00640 0.00000 0.00617 0.00565 1.89236 A12 1.88479 0.00775 0.00000 0.00676 0.00610 1.89089 A13 1.90938 -0.00442 0.00000 -0.00588 -0.00611 1.90328 A14 2.03176 -0.01295 0.00000 -0.01167 -0.01191 2.01985 A15 1.85048 -0.00175 0.00000 -0.00062 -0.00005 1.85042 A16 1.87326 0.01209 0.00000 0.01554 0.01588 1.88914 A17 1.90540 0.00059 0.00000 -0.00264 -0.00254 1.90286 A18 1.52816 0.06135 0.00000 0.08431 0.08438 1.61254 A19 1.61343 0.05875 0.00000 0.08162 0.08170 1.69513 A20 2.11487 -0.00177 0.00000 -0.00183 -0.00183 2.11305 A21 2.13915 0.00677 0.00000 0.00698 0.00698 2.14613 A22 2.02904 -0.00502 0.00000 -0.00518 -0.00518 2.02386 A23 3.14159 0.11862 0.00000 0.17502 0.17505 3.31664 A24 3.14159 0.12010 0.00000 0.16593 0.16608 3.30767 A25 3.14159 0.00384 0.00000 0.00714 0.00730 3.14889 A26 3.14159 0.00412 0.00000 0.00658 0.00628 3.14788 D1 -0.09716 0.00484 0.00000 0.00702 0.00661 -0.09055 D2 3.02679 0.00119 0.00000 0.00282 0.00297 3.02977 D3 0.62402 0.00783 0.00000 0.01318 0.01392 0.63793 D4 2.62446 0.00912 0.00000 0.01411 0.01341 2.63786 D5 -1.54650 -0.01560 0.00000 -0.02375 -0.02339 -1.56989 D6 -2.53521 0.01002 0.00000 0.01661 0.01716 -2.51805 D7 -0.53477 0.01130 0.00000 0.01755 0.01666 -0.51812 D8 1.57745 -0.01341 0.00000 -0.02032 -0.02014 1.55731 D9 0.72118 -0.00696 0.00000 -0.00888 -0.00935 0.71183 D10 2.72162 -0.00097 0.00000 -0.00139 -0.00094 2.72068 D11 -1.44934 0.00867 0.00000 0.01167 0.01141 -1.43793 D12 2.33958 -0.00374 0.00000 -0.00492 -0.00500 2.33459 D13 -1.93708 -0.00393 0.00000 -0.00508 -0.00499 -1.94207 D14 0.23248 -0.01675 0.00000 -0.02253 -0.02231 0.21017 D15 0.17112 0.01074 0.00000 0.01545 0.01534 0.18646 D16 2.17764 0.01055 0.00000 0.01529 0.01535 2.19299 D17 -1.93598 -0.00228 0.00000 -0.00216 -0.00197 -1.93796 D18 -1.83755 0.01001 0.00000 0.01438 0.01409 -1.82346 D19 0.16897 0.00982 0.00000 0.01422 0.01410 0.18307 D20 2.33853 -0.00301 0.00000 -0.00323 -0.00322 2.33531 D21 -1.65022 0.01184 0.00000 0.01603 0.01561 -1.63462 D22 2.51972 0.00108 0.00000 0.00307 0.00349 2.52321 D23 0.52138 -0.00351 0.00000 -0.00302 -0.00354 0.51784 D24 -1.63258 -0.01678 0.00000 -0.02449 -0.02398 -1.65657 D25 1.49137 -0.01585 0.00000 -0.02278 -0.02228 1.46909 D26 2.53736 0.00984 0.00000 0.01410 0.01324 2.55061 D27 -0.62187 0.01077 0.00000 0.01581 0.01495 -0.60692 D28 0.53902 0.00583 0.00000 0.00903 0.00962 0.54864 D29 -2.62021 0.00677 0.00000 0.01075 0.01133 -2.60889 D30 0.01764 -0.00008 0.00000 -0.00076 -0.00102 0.01662 D31 3.14159 -0.00120 0.00000 -0.00247 -0.00269 3.13891 Item Value Threshold Converged? Maximum Force 0.120098 0.000450 NO RMS Force 0.026405 0.000300 NO Maximum Displacement 0.329155 0.001800 NO RMS Displacement 0.115022 0.001200 NO Predicted change in Energy=-6.503487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909044 4.267749 2.529209 2 1 0 1.890386 4.638281 2.305488 3 1 0 0.098271 4.952495 2.361775 4 6 0 0.728881 3.031617 2.961613 5 1 0 1.756416 2.697196 2.866329 6 6 0 0.264255 1.675698 3.476706 7 1 0 1.004075 1.287670 4.167823 8 1 0 -0.644376 1.820258 4.057748 9 6 0 -0.016368 0.618819 2.387115 10 1 0 0.450783 -0.316450 2.688911 11 1 0 -1.081714 0.422871 2.350380 12 6 0 0.473637 0.966612 0.985847 13 1 0 -0.484730 1.389528 0.706456 14 6 0 1.086443 1.173380 -0.167079 15 1 0 0.582556 1.652718 -0.983583 16 1 0 2.108973 0.895003 -0.343791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072556 0.000000 3 H 1.074367 1.820323 0.000000 4 C 1.321913 2.088292 2.108849 0.000000 5 H 1.816129 2.024920 2.844362 1.084779 0.000000 6 C 2.834119 3.576723 3.465259 1.523061 1.908550 7 H 3.402199 3.934518 4.184881 2.138229 2.060744 8 H 3.277157 4.175726 3.638510 2.134183 2.819982 9 C 3.767130 4.449545 4.335266 2.589795 2.773456 10 H 4.609814 5.173860 5.290847 3.370646 3.289105 11 H 4.333380 5.158011 4.680810 3.233793 3.673383 12 C 3.670020 4.150877 4.233360 2.869329 2.859485 13 H 3.680922 4.330412 3.971738 3.042210 3.376060 14 C 4.108109 4.331911 4.653310 3.656448 3.460122 15 H 4.391434 4.630550 4.723821 4.181788 4.158210 16 H 4.590138 4.591142 5.275059 4.170788 3.698252 6 7 8 9 10 6 C 0.000000 7 H 1.084223 0.000000 8 H 1.088171 1.735844 0.000000 9 C 1.543682 2.158608 2.151479 0.000000 10 H 2.150364 2.250891 2.763803 1.088136 0.000000 11 H 2.156344 2.898533 2.249235 1.083839 1.734863 12 C 2.598273 3.241823 3.378644 1.524669 2.132416 13 H 2.883949 3.769347 3.382628 1.907346 2.777710 14 C 3.769017 4.337191 4.611220 2.836836 3.283342 15 H 4.471692 5.181498 5.191190 3.576208 4.169197 16 H 4.313777 4.661507 5.273573 3.471484 3.662580 11 12 13 14 15 11 H 0.000000 12 C 2.139327 0.000000 13 H 1.998325 1.084151 0.000000 14 C 3.406137 1.321939 1.810626 0.000000 15 H 3.923981 2.088363 2.016085 1.072542 0.000000 16 H 4.202612 2.108883 2.841631 1.074378 1.820279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054858 -1.215590 0.152219 2 1 0 -2.202063 -1.947520 -0.617837 3 1 0 -2.426269 -1.476239 1.126067 4 6 0 -1.430456 -0.077760 -0.098621 5 1 0 -1.145612 -0.295379 -1.122462 6 6 0 -0.766293 1.292411 -0.133725 7 1 0 -0.965327 1.757250 -1.092813 8 1 0 -1.241958 1.925595 0.612557 9 6 0 0.755615 1.292746 0.124636 10 1 0 1.229835 1.924284 -0.623906 11 1 0 0.951973 1.763427 1.080989 12 6 0 1.432351 -0.073177 0.094659 13 1 0 1.333344 -0.196272 1.167240 14 6 0 2.042376 -1.220895 -0.146453 15 1 0 2.252699 -1.912991 0.645452 16 1 0 2.340968 -1.528562 -1.131578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090137 2.4818762 1.7127958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6723033476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.535256385 A.U. after 13 cycles Convg = 0.5870D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.064783138 0.015466318 0.004230446 2 1 -0.001854333 -0.003257638 -0.002305170 3 1 -0.000144451 0.007117774 0.002972640 4 6 0.116466000 -0.032529908 -0.016448808 5 1 0.012220006 -0.002980351 0.001982004 6 6 -0.061321689 0.024349936 0.021787513 7 1 0.002142267 0.008117769 -0.004708767 8 1 -0.001708846 -0.009127301 0.000094390 9 6 0.048154559 -0.044027393 0.012285413 10 1 -0.002175441 0.001233201 0.008271420 11 1 0.004872152 0.003436149 -0.006836327 12 6 -0.104695778 0.052394520 -0.037528605 13 1 -0.008951757 0.008719639 -0.002237934 14 6 0.058318236 -0.027522221 0.020677162 15 1 -0.000180090 -0.001310072 0.002452480 16 1 0.003642302 -0.000080422 -0.004687856 ------------------------------------------------------------------- Cartesian Forces: Max 0.116466000 RMS 0.031971698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.104337417 RMS 0.022168502 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.33D-02 DEPred=-6.50D-02 R= 9.73D-01 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2770D-01 Trust test= 9.73D-01 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15922066 RMS(Int)= 0.02605811 Iteration 2 RMS(Cart)= 0.08646158 RMS(Int)= 0.00397594 Iteration 3 RMS(Cart)= 0.00486301 RMS(Int)= 0.00209614 Iteration 4 RMS(Cart)= 0.00002386 RMS(Int)= 0.00209610 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00209610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02684 -0.00234 -0.00381 0.00000 -0.00381 2.02303 R2 2.03026 0.00418 0.00916 0.00000 0.00916 2.03942 R3 2.49805 0.00706 0.02306 0.00000 0.02302 2.52107 R4 2.04994 0.01232 0.02884 0.00000 0.02884 2.07878 R5 2.87817 0.00798 0.03126 0.00000 0.03129 2.90946 R6 2.04889 -0.00444 -0.00868 0.00000 -0.00868 2.04021 R7 2.05635 0.00026 0.00197 0.00000 0.00197 2.05831 R8 2.91714 0.01045 0.01630 0.00000 0.01630 2.93344 R9 2.05628 0.00030 0.00183 0.00000 0.00183 2.05811 R10 2.04816 -0.00518 -0.01013 0.00000 -0.01013 2.03803 R11 2.88121 0.01053 0.03734 0.00000 0.03729 2.91850 R12 2.04875 0.01189 0.02647 0.00000 0.02647 2.07522 R13 2.49810 0.00773 0.02315 0.00000 0.02321 2.52131 R14 2.02681 -0.00237 -0.00386 0.00000 -0.00386 2.02295 R15 2.03028 0.00426 0.00920 0.00000 0.00920 2.03948 A1 2.02393 -0.00167 -0.01022 0.00000 -0.01022 2.01371 A2 2.11294 -0.00482 -0.00386 0.00000 -0.00382 2.10913 A3 2.14613 0.00647 0.01396 0.00000 0.01396 2.16009 A4 1.70162 0.05128 0.17638 0.00000 0.17625 1.87787 A5 1.61503 0.05095 0.17373 0.00000 0.17367 1.78870 A6 1.90290 -0.00301 -0.00925 0.00000 -0.00937 1.89353 A7 1.89341 0.01105 0.03641 0.00000 0.03869 1.93210 A8 2.01115 -0.01060 -0.02617 0.00000 -0.02732 1.98383 A9 1.85141 0.00076 0.00187 0.00000 0.00535 1.85676 A10 1.90598 -0.00217 -0.01104 0.00000 -0.01318 1.89280 A11 1.89236 0.00498 0.01129 0.00000 0.00779 1.90015 A12 1.89089 0.00583 0.01219 0.00000 0.00793 1.89882 A13 1.90328 -0.00268 -0.01221 0.00000 -0.01374 1.88953 A14 2.01985 -0.00974 -0.02381 0.00000 -0.02461 1.99524 A15 1.85042 0.00014 -0.00011 0.00000 0.00334 1.85377 A16 1.88914 0.00969 0.03175 0.00000 0.03400 1.92314 A17 1.90286 -0.00231 -0.00508 0.00000 -0.00505 1.89781 A18 1.61254 0.05285 0.16876 0.00000 0.16893 1.78147 A19 1.69513 0.05148 0.16339 0.00000 0.16362 1.85874 A20 2.11305 -0.00468 -0.00365 0.00000 -0.00364 2.10941 A21 2.14613 0.00650 0.01397 0.00000 0.01394 2.16007 A22 2.02386 -0.00183 -0.01036 0.00000 -0.01036 2.01350 A23 3.31664 0.10222 0.35010 0.00000 0.34992 3.66657 A24 3.30767 0.10434 0.33215 0.00000 0.33254 3.64021 A25 3.14889 0.00468 0.01460 0.00000 0.01539 3.16428 A26 3.14788 0.00236 0.01257 0.00000 0.01083 3.15870 D1 -0.09055 0.00361 0.01321 0.00000 0.01058 -0.07997 D2 3.02977 0.00191 0.00595 0.00000 0.00609 3.03586 D3 0.63793 0.00812 0.02783 0.00000 0.03211 0.67004 D4 2.63786 0.00690 0.02681 0.00000 0.02241 2.66028 D5 -1.56989 -0.01292 -0.04678 0.00000 -0.04457 -1.61446 D6 -2.51805 0.00979 0.03433 0.00000 0.03786 -2.48019 D7 -0.51812 0.00858 0.03331 0.00000 0.02816 -0.48995 D8 1.55731 -0.01124 -0.04028 0.00000 -0.03882 1.51849 D9 0.71183 -0.00628 -0.01871 0.00000 -0.02196 0.68987 D10 2.72068 -0.00104 -0.00188 0.00000 0.00043 2.72111 D11 -1.43793 0.00659 0.02281 0.00000 0.02078 -1.41715 D12 2.33459 -0.00405 -0.00999 0.00000 -0.01040 2.32418 D13 -1.94207 -0.00217 -0.00997 0.00000 -0.00952 -1.95158 D14 0.21017 -0.01451 -0.04462 0.00000 -0.04373 0.16643 D15 0.18646 0.00930 0.03068 0.00000 0.03029 0.21676 D16 2.19299 0.01117 0.03071 0.00000 0.03118 2.22417 D17 -1.93796 -0.00116 -0.00394 0.00000 -0.00304 -1.94099 D18 -1.82346 0.00685 0.02818 0.00000 0.02682 -1.79664 D19 0.18307 0.00873 0.02821 0.00000 0.02771 0.21078 D20 2.33531 -0.00360 -0.00644 0.00000 -0.00651 2.32880 D21 -1.63462 0.00929 0.03121 0.00000 0.02852 -1.60610 D22 2.52321 0.00090 0.00698 0.00000 0.00925 2.53246 D23 0.51784 -0.00323 -0.00708 0.00000 -0.01049 0.50735 D24 -1.65657 -0.01385 -0.04796 0.00000 -0.04512 -1.70168 D25 1.46909 -0.01315 -0.04455 0.00000 -0.04143 1.42767 D26 2.55061 0.00727 0.02649 0.00000 0.02124 2.57184 D27 -0.60692 0.00797 0.02990 0.00000 0.02492 -0.58200 D28 0.54864 0.00635 0.01924 0.00000 0.02267 0.57130 D29 -2.60889 0.00705 0.02265 0.00000 0.02635 -2.58253 D30 0.01662 -0.00052 -0.00204 0.00000 -0.00331 0.01331 D31 3.13891 -0.00093 -0.00537 0.00000 -0.00699 3.13191 Item Value Threshold Converged? Maximum Force 0.104337 0.000450 NO RMS Force 0.022169 0.000300 NO Maximum Displacement 0.649565 0.001800 NO RMS Displacement 0.234934 0.001200 NO Predicted change in Energy=-9.547537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780714 4.259755 2.582037 2 1 0 1.600885 4.840180 2.212599 3 1 0 -0.163923 4.778406 2.640016 4 6 0 0.944037 2.977498 2.912107 5 1 0 1.974581 2.695430 2.650360 6 6 0 0.368343 1.660385 3.463665 7 1 0 1.129871 1.175064 4.055392 8 1 0 -0.465249 1.856526 4.136743 9 6 0 -0.098989 0.674068 2.359837 10 1 0 0.286835 -0.318145 2.589627 11 1 0 -1.173698 0.597783 2.407736 12 6 0 0.305834 1.084692 0.927119 13 1 0 -0.567834 1.663205 0.598518 14 6 0 1.158595 1.070489 -0.098914 15 1 0 0.926291 1.576833 -1.013034 16 1 0 2.120241 0.581275 -0.072860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070541 0.000000 3 H 1.079213 1.816880 0.000000 4 C 1.334093 2.095315 2.131872 0.000000 5 H 1.969035 2.220638 2.985313 1.100042 0.000000 6 C 2.775615 3.632550 3.268601 1.539619 2.076724 7 H 3.436278 4.129263 4.081821 2.142522 2.235881 8 H 3.121706 4.107729 3.296721 2.177706 2.977560 9 C 3.698703 4.501971 4.114402 2.588185 2.910327 10 H 4.604470 5.336403 5.116693 3.375970 3.454534 11 H 4.154534 5.072901 4.307111 3.225251 3.790864 12 C 3.611827 4.175322 4.098562 2.816061 2.889421 13 H 3.534827 4.171543 3.746376 3.060362 3.426283 14 C 4.183505 4.444016 4.795773 3.570570 3.296175 15 H 4.488185 4.637804 4.978294 4.167603 3.971225 16 H 4.730119 4.861206 5.494817 4.004419 3.450623 6 7 8 9 10 6 C 0.000000 7 H 1.079630 0.000000 8 H 1.089212 1.736495 0.000000 9 C 1.552307 2.153137 2.165582 0.000000 10 H 2.164525 2.255847 2.772794 1.089105 0.000000 11 H 2.149884 2.890407 2.252953 1.078477 1.733541 12 C 2.601807 3.236247 3.389983 1.544402 2.175372 13 H 3.014216 3.882068 3.544986 2.073753 2.936106 14 C 3.696545 4.155721 4.603858 2.790005 3.149051 15 H 4.512108 5.088399 5.341799 3.639017 4.120559 16 H 4.091532 4.286710 5.102135 3.294178 3.355469 11 12 13 14 15 11 H 0.000000 12 C 2.149029 0.000000 13 H 2.185284 1.098159 0.000000 14 C 3.456348 1.334221 1.954043 0.000000 15 H 4.131606 2.095558 2.199312 1.070498 0.000000 16 H 4.123550 2.132008 2.974402 1.079246 1.816749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086564 -1.124099 0.247729 2 1 0 -2.283507 -2.033599 -0.281500 3 1 0 -2.490669 -1.073736 1.247160 4 6 0 -1.363297 -0.151373 -0.309489 5 1 0 -0.998816 -0.521752 -1.279059 6 6 0 -0.748722 1.258526 -0.239423 7 1 0 -0.802697 1.704755 -1.221038 8 1 0 -1.330187 1.899576 0.421891 9 6 0 0.732520 1.270195 0.224738 10 1 0 1.304324 1.913383 -0.442718 11 1 0 0.777825 1.730870 1.198822 12 6 0 1.384542 -0.127451 0.306150 13 1 0 1.194793 -0.408893 1.350534 14 6 0 2.068463 -1.134780 -0.239457 15 1 0 2.313355 -2.005738 0.332753 16 1 0 2.393935 -1.150974 -1.268329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6334712 2.4399695 1.7680873 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1348563321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.627577072 A.U. after 13 cycles Convg = 0.5985D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040224850 -0.020420810 0.016939075 2 1 0.001637496 -0.003446212 -0.002392521 3 1 0.002134257 0.000023592 0.004358047 4 6 0.070385607 -0.006816374 -0.021706428 5 1 -0.006593468 0.003385554 0.004777754 6 6 -0.029455396 0.030447118 0.008907945 7 1 0.005062630 0.005788040 -0.000790158 8 1 0.000785323 -0.002114007 -0.002612828 9 6 0.034870732 -0.025790426 -0.009656818 10 1 0.000001242 0.002903627 0.001797869 11 1 -0.001056713 0.001926610 -0.008147883 12 6 -0.057655976 0.039726513 -0.035110354 13 1 0.006351047 -0.000890936 0.003113411 14 6 0.018710546 -0.025527368 0.039402721 15 1 -0.003129016 0.001194904 0.001329933 16 1 -0.001823459 -0.000389827 -0.000209764 ------------------------------------------------------------------- Cartesian Forces: Max 0.070385607 RMS 0.020754033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066177011 RMS 0.014422078 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.727 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.21075. Iteration 1 RMS(Cart)= 0.17441498 RMS(Int)= 0.03762709 Iteration 2 RMS(Cart)= 0.13405616 RMS(Int)= 0.00866003 Iteration 3 RMS(Cart)= 0.01067432 RMS(Int)= 0.00376809 Iteration 4 RMS(Cart)= 0.00010511 RMS(Int)= 0.00376766 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00376766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02303 0.00021 -0.00461 0.00000 -0.00461 2.01842 R2 2.03942 -0.00162 0.01109 0.00000 0.01109 2.05050 R3 2.52107 -0.02380 0.02787 0.00000 0.02743 2.54850 R4 2.07878 -0.00818 0.03492 0.00000 0.03492 2.11370 R5 2.90946 -0.01324 0.03788 0.00000 0.03827 2.94772 R6 2.04021 0.00054 -0.01051 0.00000 -0.01051 2.02970 R7 2.05831 -0.00260 0.00238 0.00000 0.00238 2.06069 R8 2.93344 0.01079 0.01974 0.00000 0.01974 2.95317 R9 2.05811 -0.00227 0.00222 0.00000 0.00222 2.06033 R10 2.03803 0.00055 -0.01227 0.00000 -0.01227 2.02576 R11 2.91850 -0.01350 0.04515 0.00000 0.04532 2.96381 R12 2.07522 -0.00645 0.03205 0.00000 0.03205 2.10727 R13 2.52131 -0.02269 0.02810 0.00000 0.02790 2.54921 R14 2.02295 0.00011 -0.00468 0.00000 -0.00468 2.01827 R15 2.03948 -0.00145 0.01114 0.00000 0.01114 2.05062 A1 2.01371 0.00274 -0.01238 0.00000 -0.01238 2.00132 A2 2.10913 -0.00435 -0.00462 0.00000 -0.00451 2.10462 A3 2.16009 0.00162 0.01690 0.00000 0.01684 2.17693 A4 1.87787 0.03060 0.21340 0.00000 0.21260 2.09047 A5 1.78870 0.03153 0.21027 0.00000 0.20981 1.99851 A6 1.89353 -0.00478 -0.01134 0.00000 -0.01318 1.88035 A7 1.93210 0.00240 0.04685 0.00000 0.05121 1.98331 A8 1.98383 -0.00124 -0.03308 0.00000 -0.03399 1.94985 A9 1.85676 0.00297 0.00648 0.00000 0.01276 1.86952 A10 1.89280 -0.00176 -0.01596 0.00000 -0.01981 1.87298 A11 1.90015 0.00257 0.00943 0.00000 0.00263 1.90278 A12 1.89882 0.00299 0.00961 0.00000 0.00185 1.90067 A13 1.88953 -0.00126 -0.01664 0.00000 -0.01985 1.86968 A14 1.99524 -0.00183 -0.02979 0.00000 -0.03030 1.96494 A15 1.85377 0.00264 0.00405 0.00000 0.01020 1.86396 A16 1.92314 0.00266 0.04116 0.00000 0.04559 1.96873 A17 1.89781 -0.00496 -0.00611 0.00000 -0.00732 1.89049 A18 1.78147 0.03296 0.20453 0.00000 0.20415 1.98562 A19 1.85874 0.03322 0.19810 0.00000 0.19791 2.05666 A20 2.10941 -0.00468 -0.00441 0.00000 -0.00438 2.10502 A21 2.16007 0.00209 0.01688 0.00000 0.01677 2.17685 A22 2.01350 0.00260 -0.01254 0.00000 -0.01254 2.00096 A23 3.66657 0.06212 0.42367 0.00000 0.42241 4.08897 A24 3.64021 0.06618 0.40263 0.00000 0.40206 4.04228 A25 3.16428 0.00414 0.01863 0.00000 0.01966 3.18395 A26 3.15870 -0.00011 0.01311 0.00000 0.00951 3.16821 D1 -0.07997 0.00192 0.01282 0.00000 0.00822 -0.07175 D2 3.03586 0.00282 0.00737 0.00000 0.00555 3.04141 D3 0.67004 0.00733 0.03887 0.00000 0.04600 0.71604 D4 2.66028 0.00268 0.02714 0.00000 0.01898 2.67926 D5 -1.61446 -0.00764 -0.05396 0.00000 -0.05025 -1.66471 D6 -2.48019 0.00839 0.04583 0.00000 0.05280 -2.42739 D7 -0.48995 0.00373 0.03410 0.00000 0.02578 -0.46417 D8 1.51849 -0.00658 -0.04700 0.00000 -0.04345 1.47505 D9 0.68987 -0.00347 -0.02659 0.00000 -0.03326 0.65661 D10 2.72111 -0.00135 0.00052 0.00000 0.00382 2.72493 D11 -1.41715 0.00295 0.02516 0.00000 0.02077 -1.39638 D12 2.32418 -0.00284 -0.01260 0.00000 -0.01341 2.31078 D13 -1.95158 0.00117 -0.01152 0.00000 -0.01094 -1.96252 D14 0.16643 -0.00732 -0.05295 0.00000 -0.05259 0.11385 D15 0.21676 0.00529 0.03668 0.00000 0.03661 0.25336 D16 2.22417 0.00929 0.03775 0.00000 0.03908 2.26325 D17 -1.94099 0.00080 -0.00368 0.00000 -0.00257 -1.94356 D18 -1.79664 0.00135 0.03247 0.00000 0.03078 -1.76586 D19 0.21078 0.00536 0.03355 0.00000 0.03325 0.24403 D20 2.32880 -0.00313 -0.00788 0.00000 -0.00840 2.32040 D21 -1.60610 0.00495 0.03453 0.00000 0.02977 -1.57632 D22 2.53246 0.00028 0.01120 0.00000 0.01477 2.54723 D23 0.50735 -0.00152 -0.01270 0.00000 -0.01949 0.48786 D24 -1.70168 -0.00822 -0.05462 0.00000 -0.05048 -1.75216 D25 1.42767 -0.00771 -0.05016 0.00000 -0.04469 1.38297 D26 2.57184 0.00268 0.02571 0.00000 0.01628 2.58813 D27 -0.58200 0.00319 0.03018 0.00000 0.02207 -0.55993 D28 0.57130 0.00624 0.02744 0.00000 0.03328 0.60458 D29 -2.58253 0.00676 0.03191 0.00000 0.03906 -2.54347 D30 0.01331 -0.00065 -0.00401 0.00000 -0.00492 0.00838 D31 3.13191 -0.00004 -0.00847 0.00000 -0.01220 3.11971 Item Value Threshold Converged? Maximum Force 0.066177 0.000450 NO RMS Force 0.014422 0.000300 NO Maximum Displacement 0.798160 0.001800 NO RMS Displacement 0.297684 0.001200 NO Predicted change in Energy=-4.685032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629626 4.179120 2.695297 2 1 0 1.178517 4.993659 2.275674 3 1 0 -0.377639 4.427766 3.013089 4 6 0 1.178325 2.949645 2.773132 5 1 0 2.189856 2.763963 2.333336 6 6 0 0.498725 1.687604 3.388426 7 1 0 1.263852 1.103452 3.864840 8 1 0 -0.247800 1.919867 4.148611 9 6 0 -0.155633 0.789507 2.289596 10 1 0 0.138640 -0.246568 2.458886 11 1 0 -1.216847 0.837577 2.433352 12 6 0 0.167823 1.283533 0.836620 13 1 0 -0.575781 2.009875 0.432926 14 6 0 1.189802 0.917570 0.035749 15 1 0 1.280592 1.321265 -0.948862 16 1 0 1.984472 0.235609 0.320275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068101 0.000000 3 H 1.085080 1.812633 0.000000 4 C 1.348606 2.103677 2.159501 0.000000 5 H 2.137289 2.449016 3.134060 1.118523 0.000000 6 C 2.589442 3.553918 2.901271 1.559869 2.265323 7 H 3.351090 4.203147 3.804081 2.146525 2.441370 8 H 2.825990 3.871753 2.756053 2.232985 3.154345 9 C 3.502956 4.410788 3.716134 2.584463 3.066221 10 H 4.459111 5.345549 4.735301 3.375718 3.645072 11 H 3.826746 4.799547 3.732267 3.211407 3.914919 12 C 3.471652 4.105779 3.862738 2.747203 2.918981 13 H 3.358118 3.921257 3.541567 3.071908 3.439325 14 C 4.245551 4.651010 4.862396 3.409212 3.112584 15 H 4.676643 4.888203 5.300672 4.063904 3.698778 16 H 4.798710 5.206937 5.514072 3.745980 3.238390 6 7 8 9 10 6 C 0.000000 7 H 1.074069 0.000000 8 H 1.090471 1.741307 0.000000 9 C 1.562751 2.143570 2.177647 0.000000 10 H 2.175943 2.250636 2.774517 1.090278 0.000000 11 H 2.139603 2.876407 2.247781 1.071985 1.735906 12 C 2.604704 3.225496 3.398080 1.568383 2.230203 13 H 3.161234 3.997985 3.731218 2.261205 3.115517 14 C 3.508701 3.834315 4.470675 2.628007 2.886477 15 H 4.422396 4.818657 5.355235 3.582335 3.921084 16 H 3.705305 3.719729 4.740877 2.960587 2.865876 11 12 13 14 15 11 H 0.000000 12 C 2.160032 0.000000 13 H 2.405608 1.115118 0.000000 14 C 3.398066 1.348986 2.113803 0.000000 15 H 4.232083 2.104192 2.414465 1.068023 0.000000 16 H 3.882770 2.159854 3.116987 1.085139 1.812404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103611 -0.930251 0.319133 2 1 0 -2.428051 -1.927840 0.118147 3 1 0 -2.495416 -0.502733 1.236255 4 6 0 -1.248621 -0.305370 -0.515884 5 1 0 -0.821485 -0.858249 -1.389367 6 6 0 -0.723504 1.154579 -0.354663 7 1 0 -0.615508 1.573865 -1.337597 8 1 0 -1.401974 1.804605 0.198756 9 6 0 0.683785 1.191329 0.323847 10 1 0 1.335581 1.850283 -0.250303 11 1 0 0.557778 1.643234 1.287723 12 6 0 1.292401 -0.239910 0.526251 13 1 0 1.030114 -0.705522 1.504974 14 6 0 2.095616 -0.933771 -0.306315 15 1 0 2.457756 -1.900470 -0.032418 16 1 0 2.404816 -0.596803 -1.290376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0793727 2.4125891 1.9162624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6543225997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.669612356 A.U. after 13 cycles Convg = 0.4533D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010190795 -0.033929363 0.004133165 2 1 0.002567138 0.002251070 -0.004079299 3 1 0.008093537 -0.007091381 0.003104858 4 6 -0.007470301 0.017171774 0.001692448 5 1 -0.026326017 0.006800137 0.014009589 6 6 0.008045368 0.016207771 -0.010851289 7 1 0.006259870 -0.000696280 0.005193142 8 1 0.005660451 0.006557923 -0.005612850 9 6 0.011738060 0.003614486 -0.019427111 10 1 0.001186984 0.005017841 -0.007522591 11 1 -0.008690192 -0.000657577 -0.004383966 12 6 0.002947373 -0.008280411 -0.015678704 13 1 0.018885925 -0.016292516 0.010437817 14 6 -0.022772792 0.003569412 0.029900190 15 1 -0.000825028 0.003203539 -0.003463343 16 1 -0.009491172 0.002553576 0.002547942 ------------------------------------------------------------------- Cartesian Forces: Max 0.033929363 RMS 0.011766378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045367256 RMS 0.011014780 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00295 0.00327 0.00395 0.00614 Eigenvalues --- 0.01272 0.01817 0.01818 0.02694 0.03384 Eigenvalues --- 0.03649 0.04760 0.04892 0.06353 0.08256 Eigenvalues --- 0.08416 0.12131 0.12309 0.12882 0.15979 Eigenvalues --- 0.15982 0.15992 0.15998 0.16000 0.16800 Eigenvalues --- 0.20119 0.20693 0.28475 0.30404 0.30808 Eigenvalues --- 0.35085 0.35097 0.35218 0.35264 0.36341 Eigenvalues --- 0.36680 0.36783 0.36898 0.36985 0.37160 Eigenvalues --- 0.62388 0.62777 RFO step: Lambda=-2.55536732D-02 EMin= 2.45112920D-03 Quartic linear search produced a step of -0.00862. Iteration 1 RMS(Cart)= 0.16878221 RMS(Int)= 0.00832095 Iteration 2 RMS(Cart)= 0.01221662 RMS(Int)= 0.00067098 Iteration 3 RMS(Cart)= 0.00008092 RMS(Int)= 0.00066524 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00066524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01842 0.00464 0.00004 0.01176 0.01180 2.03021 R2 2.05050 -0.00823 -0.00010 -0.02105 -0.02114 2.02936 R3 2.54850 -0.04463 -0.00024 -0.06854 -0.06876 2.47974 R4 2.11370 -0.03045 -0.00030 -0.07890 -0.07921 2.03450 R5 2.94772 -0.02451 -0.00033 -0.07585 -0.07619 2.87153 R6 2.02970 0.00714 0.00009 0.01907 0.01916 2.04886 R7 2.06069 -0.00639 -0.00002 -0.01685 -0.01687 2.04382 R8 2.95317 0.01246 -0.00017 0.03868 0.03851 2.99168 R9 2.06033 -0.00562 -0.00002 -0.01482 -0.01483 2.04549 R10 2.02576 0.00799 0.00011 0.02136 0.02146 2.04722 R11 2.96381 -0.02864 -0.00039 -0.08821 -0.08853 2.87528 R12 2.10727 -0.02698 -0.00028 -0.06994 -0.07022 2.03705 R13 2.54921 -0.04537 -0.00024 -0.06966 -0.06998 2.47923 R14 2.01827 0.00433 0.00004 0.01100 0.01104 2.02931 R15 2.05062 -0.00789 -0.00010 -0.02020 -0.02030 2.03032 A1 2.00132 0.00526 0.00011 0.02898 0.02890 2.03023 A2 2.10462 0.00270 0.00004 0.01388 0.01373 2.11835 A3 2.17693 -0.00790 -0.00015 -0.04203 -0.04236 2.13457 A4 2.09047 -0.00032 -0.00183 0.01127 0.00946 2.09993 A5 1.99851 0.00201 -0.00181 0.02400 0.02222 2.02072 A6 1.88035 -0.00333 0.00011 -0.00588 -0.00733 1.87301 A7 1.98331 -0.01120 -0.00044 -0.08613 -0.08701 1.89630 A8 1.94985 0.01278 0.00029 0.05734 0.05719 2.00704 A9 1.86952 0.00312 -0.00011 0.01029 0.00850 1.87803 A10 1.87298 -0.00236 0.00017 0.01783 0.01746 1.89044 A11 1.90278 0.00093 -0.00002 0.00991 0.01186 1.91464 A12 1.90067 0.00161 -0.00002 0.01654 0.01796 1.91864 A13 1.86968 -0.00150 0.00017 0.01840 0.01826 1.88794 A14 1.96494 0.00968 0.00026 0.04449 0.04403 2.00898 A15 1.86396 0.00333 -0.00009 0.01557 0.01395 1.87791 A16 1.96873 -0.00884 -0.00039 -0.06986 -0.07045 1.89828 A17 1.89049 -0.00431 0.00006 -0.02253 -0.02317 1.86732 A18 1.98562 0.00510 -0.00176 0.05373 0.05188 2.03750 A19 2.05666 0.00512 -0.00171 0.05445 0.05259 2.10925 A20 2.10502 0.00155 0.00004 0.00775 0.00769 2.11272 A21 2.17685 -0.00689 -0.00014 -0.03677 -0.03695 2.13990 A22 2.00096 0.00539 0.00011 0.02953 0.02959 2.03055 A23 4.08897 0.00169 -0.00364 0.03528 0.03168 4.12065 A24 4.04228 0.01022 -0.00347 0.10818 0.10447 4.14675 A25 3.18395 0.00057 -0.00017 -0.01582 -0.01613 3.16782 A26 3.16821 -0.00137 -0.00008 0.00431 0.00359 3.17180 D1 -0.07175 0.00182 -0.00007 0.02411 0.02411 -0.04764 D2 3.04141 0.00468 -0.00005 0.06208 0.06204 3.10345 D3 0.71604 0.00423 -0.00040 0.07701 0.07593 0.79197 D4 2.67926 -0.00093 -0.00016 0.00267 0.00386 2.68312 D5 -1.66471 -0.00200 0.00043 -0.02294 -0.02323 -1.68794 D6 -2.42739 0.00466 -0.00046 0.10520 0.10408 -2.32331 D7 -0.46417 -0.00050 -0.00022 0.03086 0.03201 -0.43216 D8 1.47505 -0.00156 0.00037 0.00526 0.00493 1.47997 D9 0.65661 0.00288 0.00029 0.03886 0.03895 0.69556 D10 2.72493 -0.00221 -0.00003 -0.00408 -0.00347 2.72146 D11 -1.39638 0.00053 -0.00018 -0.01189 -0.01230 -1.40868 D12 2.31078 0.00096 0.00012 0.05028 0.05071 2.36148 D13 -1.96252 0.00487 0.00009 0.08640 0.08674 -1.87578 D14 0.11385 0.00424 0.00045 0.09649 0.09718 0.21103 D15 0.25336 -0.00075 -0.00032 0.01414 0.01346 0.26683 D16 2.26325 0.00317 -0.00034 0.05026 0.04950 2.31275 D17 -1.94356 0.00253 0.00002 0.06036 0.05994 -1.88363 D18 -1.76586 -0.00363 -0.00027 -0.01252 -0.01260 -1.77845 D19 0.24403 0.00028 -0.00029 0.02360 0.02344 0.26747 D20 2.32040 -0.00035 0.00007 0.03369 0.03387 2.35428 D21 -1.57632 0.00200 -0.00026 0.02811 0.02857 -1.54775 D22 2.54723 -0.00084 -0.00013 0.02570 0.02696 2.57419 D23 0.48786 0.00314 0.00017 0.06291 0.06256 0.55042 D24 -1.75216 -0.00238 0.00044 -0.03022 -0.03093 -1.78309 D25 1.38297 -0.00202 0.00039 -0.00201 -0.00293 1.38005 D26 2.58813 -0.00128 -0.00014 -0.00660 -0.00607 2.58206 D27 -0.55993 -0.00093 -0.00019 0.02160 0.02193 -0.53799 D28 0.60458 0.00436 -0.00029 0.07447 0.07401 0.67859 D29 -2.54347 0.00471 -0.00034 0.10268 0.10201 -2.44146 D30 0.00838 0.00022 0.00004 -0.00634 -0.00510 0.00328 D31 3.11971 0.00230 0.00011 0.01592 0.01695 3.13666 Item Value Threshold Converged? Maximum Force 0.045367 0.000450 NO RMS Force 0.011015 0.000300 NO Maximum Displacement 0.553608 0.001800 NO RMS Displacement 0.170867 0.001200 NO Predicted change in Energy=-1.478378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587589 4.208040 2.855323 2 1 0 1.067915 5.100320 2.498482 3 1 0 -0.394485 4.330093 3.272308 4 6 0 1.181457 3.039716 2.790055 5 1 0 2.152222 2.948269 2.333613 6 6 0 0.565955 1.746888 3.298759 7 1 0 1.362120 1.166723 3.751570 8 1 0 -0.147360 1.985748 4.075843 9 6 0 -0.130347 0.856115 2.190615 10 1 0 0.151464 -0.180937 2.320052 11 1 0 -1.202869 0.923600 2.327627 12 6 0 0.161165 1.266968 0.754898 13 1 0 -0.498324 1.998161 0.316226 14 6 0 1.141101 0.741308 0.058745 15 1 0 1.311503 1.028308 -0.961931 16 1 0 1.817429 0.014121 0.468762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074343 0.000000 3 H 1.073891 1.825012 0.000000 4 C 1.312220 2.084226 2.093139 0.000000 5 H 2.075399 2.415415 3.045702 1.076609 0.000000 6 C 2.500874 3.483951 2.756101 1.519548 2.211576 7 H 3.263858 4.138838 3.649968 2.113115 2.410140 8 H 2.639773 3.696691 2.490521 2.128346 3.041364 9 C 3.491800 4.420847 3.648061 2.616920 3.099626 10 H 4.442954 5.363152 4.642655 3.413854 3.714183 11 H 3.777797 4.757167 3.626307 3.221304 3.918668 12 C 3.639166 4.307769 4.003603 2.885394 3.046871 13 H 3.536917 4.103502 3.766578 3.166437 3.463805 14 C 4.488369 4.995864 5.056124 3.569924 3.326870 15 H 5.020575 5.349305 5.633911 4.259116 3.905594 16 H 4.979672 5.527292 5.601789 3.866146 3.492703 6 7 8 9 10 6 C 0.000000 7 H 1.084209 0.000000 8 H 1.081542 1.747709 0.000000 9 C 1.583128 2.181861 2.197827 0.000000 10 H 2.201404 2.308922 2.804750 1.082428 0.000000 11 H 2.179367 2.943789 2.301851 1.083342 1.747650 12 C 2.620192 3.229921 3.411819 1.521533 2.132189 13 H 3.176685 3.994262 3.775983 2.225535 3.030843 14 C 3.440882 3.723813 4.398391 2.484880 2.635038 15 H 4.384709 4.715804 5.331429 3.470897 3.685020 16 H 3.546484 3.508935 4.556176 2.732684 2.498151 11 12 13 14 15 11 H 0.000000 12 C 2.109969 0.000000 13 H 2.386797 1.077962 0.000000 14 C 3.267301 1.311954 2.081752 0.000000 15 H 4.141766 2.080321 2.418630 1.073865 0.000000 16 H 3.661247 2.096356 3.053259 1.074399 1.825218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245190 -0.781702 0.315938 2 1 0 -2.684275 -1.751845 0.173672 3 1 0 -2.600125 -0.217146 1.157686 4 6 0 -1.333479 -0.317334 -0.505686 5 1 0 -0.975250 -0.924567 -1.319337 6 6 0 -0.692799 1.054114 -0.372707 7 1 0 -0.567381 1.450177 -1.374163 8 1 0 -1.376927 1.705893 0.153493 9 6 0 0.716984 1.066865 0.347463 10 1 0 1.405412 1.697508 -0.200264 11 1 0 0.589314 1.499553 1.332406 12 6 0 1.354961 -0.300698 0.541933 13 1 0 1.105215 -0.827933 1.448383 14 6 0 2.197232 -0.812704 -0.323892 15 1 0 2.655057 -1.768826 -0.152392 16 1 0 2.462716 -0.314061 -1.237788 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9177395 2.1923575 1.8680698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2505987271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.681961434 A.U. after 13 cycles Convg = 0.1706D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001598753 0.006606694 0.000465803 2 1 -0.001475835 -0.000024338 -0.000949540 3 1 -0.000021435 -0.000108188 0.001563802 4 6 -0.003750904 -0.008696873 -0.004155129 5 1 -0.001480967 0.000934996 0.001098862 6 6 0.005529900 -0.000054160 -0.004388750 7 1 -0.001340401 -0.001494057 0.001232478 8 1 -0.001632904 -0.002031400 0.000212026 9 6 -0.004285800 0.009149593 -0.002073777 10 1 0.000565613 0.000667733 0.002270969 11 1 -0.000572715 -0.001701376 0.002836642 12 6 -0.000074044 -0.003419875 0.009384649 13 1 0.003561032 -0.000689180 0.001652243 14 6 0.002831622 0.002266070 -0.009344886 15 1 0.001820851 -0.000434746 -0.000156394 16 1 -0.001272765 -0.000970894 0.000351003 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384649 RMS 0.003450130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007314873 RMS 0.002435694 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.23D-02 DEPred=-1.48D-02 R= 8.35D-01 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1869D+00 Trust test= 8.35D-01 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00291 0.00323 0.00396 0.00566 Eigenvalues --- 0.01259 0.01774 0.01794 0.02695 0.03139 Eigenvalues --- 0.03523 0.04735 0.04803 0.06421 0.08723 Eigenvalues --- 0.09148 0.12503 0.12733 0.13870 0.15950 Eigenvalues --- 0.15986 0.15994 0.15999 0.16066 0.16949 Eigenvalues --- 0.19751 0.21277 0.27686 0.30420 0.30857 Eigenvalues --- 0.35060 0.35104 0.35198 0.35235 0.35681 Eigenvalues --- 0.36377 0.36783 0.36815 0.36983 0.37064 Eigenvalues --- 0.62622 0.65116 RFO step: Lambda=-4.87453202D-03 EMin= 2.46512151D-03 Quartic linear search produced a step of -0.05701. Iteration 1 RMS(Cart)= 0.18095123 RMS(Int)= 0.01010095 Iteration 2 RMS(Cart)= 0.01547295 RMS(Int)= 0.00117608 Iteration 3 RMS(Cart)= 0.00010658 RMS(Int)= 0.00117453 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00117453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03021 -0.00036 -0.00067 0.00021 -0.00046 2.02976 R2 2.02936 0.00061 0.00121 -0.00085 0.00035 2.02971 R3 2.47974 0.00583 0.00392 -0.00002 0.00468 2.48442 R4 2.03450 -0.00188 0.00452 -0.01350 -0.00898 2.02551 R5 2.87153 -0.00256 0.00434 -0.01746 -0.01379 2.85774 R6 2.04886 0.00033 -0.00109 0.00288 0.00179 2.05065 R7 2.04382 0.00078 0.00096 0.00031 0.00127 2.04509 R8 2.99168 -0.00731 -0.00220 -0.01961 -0.02181 2.96987 R9 2.04549 -0.00022 0.00085 -0.00208 -0.00124 2.04426 R10 2.04722 0.00082 -0.00122 0.00441 0.00319 2.05041 R11 2.87528 -0.00150 0.00505 -0.01540 -0.01055 2.86473 R12 2.03705 -0.00332 0.00400 -0.01604 -0.01203 2.02502 R13 2.47923 0.00721 0.00399 0.00185 0.00606 2.48530 R14 2.02931 0.00032 -0.00063 0.00185 0.00122 2.03053 R15 2.03032 -0.00001 0.00116 -0.00231 -0.00115 2.02917 A1 2.03023 -0.00036 -0.00165 0.00184 0.00010 2.03033 A2 2.11835 0.00156 -0.00078 0.00838 0.00731 2.12566 A3 2.13457 -0.00119 0.00241 -0.00998 -0.00761 2.12696 A4 2.09993 -0.00141 -0.00054 0.00282 0.00312 2.10306 A5 2.02072 0.00002 -0.00127 0.01186 0.01168 2.03240 A6 1.87301 0.00419 0.00042 0.03177 0.03265 1.90567 A7 1.89630 0.00217 0.00496 -0.00307 -0.00027 1.89602 A8 2.00704 -0.00566 -0.00326 -0.01940 -0.02124 1.98580 A9 1.87803 -0.00073 -0.00048 0.00001 -0.00285 1.87518 A10 1.89044 0.00032 -0.00100 0.00333 0.00404 1.89448 A11 1.91464 0.00002 -0.00068 -0.01065 -0.01101 1.90364 A12 1.91864 -0.00023 -0.00102 -0.01410 -0.01560 1.90303 A13 1.88794 0.00005 -0.00104 0.00320 0.00288 1.89082 A14 2.00898 -0.00466 -0.00251 -0.01693 -0.01878 1.99020 A15 1.87791 -0.00095 -0.00080 -0.00070 -0.00210 1.87581 A16 1.89828 0.00128 0.00402 -0.00811 -0.00522 1.89306 A17 1.86732 0.00480 0.00132 0.03909 0.04040 1.90772 A18 2.03750 -0.00297 -0.00296 -0.02256 -0.02517 2.01232 A19 2.10925 -0.00389 -0.00300 -0.02737 -0.03000 2.07925 A20 2.11272 0.00297 -0.00044 0.01581 0.01524 2.12795 A21 2.13990 -0.00242 0.00211 -0.01626 -0.01435 2.12555 A22 2.03055 -0.00055 -0.00169 0.00070 -0.00118 2.02937 A23 4.12065 -0.00139 -0.00181 0.01468 0.01480 4.13546 A24 4.14675 -0.00685 -0.00596 -0.04993 -0.05517 4.09157 A25 3.16782 -0.00272 0.00092 -0.16690 -0.16646 3.00135 A26 3.17180 0.00029 -0.00020 0.00334 0.00412 3.17592 D1 -0.04764 0.00047 -0.00137 0.04827 0.04794 0.00031 D2 3.10345 -0.00107 -0.00354 0.01746 0.01433 3.11778 D3 0.79197 0.00001 -0.00433 0.07444 0.06601 0.85797 D4 2.68312 0.00045 -0.00022 0.02200 0.02368 2.70680 D5 -1.68794 0.00068 0.00132 -0.01090 -0.00795 -1.69589 D6 -2.32331 0.00099 -0.00593 0.17573 0.16573 -2.15758 D7 -0.43216 0.00143 -0.00182 0.12329 0.12340 -0.30876 D8 1.47997 0.00166 -0.00028 0.09040 0.09177 1.57174 D9 0.69556 -0.00053 -0.00222 0.09244 0.09291 0.78847 D10 2.72146 0.00195 0.00020 0.10767 0.10706 2.82852 D11 -1.40868 -0.00036 0.00070 0.07751 0.07795 -1.33073 D12 2.36148 0.00176 -0.00289 0.14592 0.14420 2.50568 D13 -1.87578 0.00052 -0.00495 0.13910 0.13473 -1.74104 D14 0.21103 0.00369 -0.00554 0.18048 0.17624 0.38726 D15 0.26683 -0.00016 -0.00077 0.11543 0.11344 0.38027 D16 2.31275 -0.00140 -0.00282 0.10860 0.10397 2.41673 D17 -1.88363 0.00177 -0.00342 0.14998 0.14548 -1.73815 D18 -1.77845 0.00052 0.00072 0.11942 0.12065 -1.65780 D19 0.26747 -0.00071 -0.00134 0.11260 0.11118 0.37866 D20 2.35428 0.00246 -0.00193 0.15398 0.15269 2.50696 D21 -1.54775 -0.00029 -0.00163 0.09259 0.09055 -1.45720 D22 2.57419 0.00237 -0.00154 0.12986 0.12786 2.70205 D23 0.55042 0.00031 -0.00357 0.11419 0.11135 0.66178 D24 -1.78309 0.00122 0.00176 0.04069 0.04351 -1.73958 D25 1.38005 0.00219 0.00017 0.10383 0.10497 1.48501 D26 2.58206 0.00066 0.00035 0.06192 0.06277 2.64483 D27 -0.53799 0.00163 -0.00125 0.12506 0.12423 -0.41377 D28 0.67859 -0.00066 -0.00422 0.08064 0.07533 0.75392 D29 -2.44146 0.00031 -0.00582 0.14378 0.13678 -2.30468 D30 0.00328 -0.00094 0.00029 -0.02963 -0.03014 -0.02686 D31 3.13666 -0.00110 -0.00097 0.00722 0.00607 -3.14045 Item Value Threshold Converged? Maximum Force 0.007315 0.000450 NO RMS Force 0.002436 0.000300 NO Maximum Displacement 0.618436 0.001800 NO RMS Displacement 0.177281 0.001200 NO Predicted change in Energy=-3.345568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549567 4.271611 3.035554 2 1 0 0.996426 5.205681 2.750033 3 1 0 -0.362472 4.332531 3.599570 4 6 0 1.076397 3.117605 2.690370 5 1 0 1.975977 3.082598 2.108645 6 6 0 0.574671 1.799011 3.234868 7 1 0 1.408100 1.247474 3.657679 8 1 0 -0.122499 1.999346 4.037993 9 6 0 -0.128154 0.895162 2.158306 10 1 0 0.111729 -0.140897 2.356477 11 1 0 -1.201899 1.007497 2.266685 12 6 0 0.267578 1.214957 0.730290 13 1 0 -0.269601 2.023484 0.276378 14 6 0 1.164963 0.564917 0.021912 15 1 0 1.358880 0.804754 -1.007380 16 1 0 1.726873 -0.252287 0.433568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074100 0.000000 3 H 1.074077 1.825023 0.000000 4 C 1.314698 2.090459 2.091180 0.000000 5 H 2.075466 2.424537 3.041962 1.071855 0.000000 6 C 2.480748 3.466748 2.725797 1.512249 2.208989 7 H 3.204610 4.081752 3.557510 2.131456 2.467726 8 H 2.572886 3.631999 2.386117 2.122249 3.049495 9 C 3.553769 4.493928 3.734655 2.583270 3.035574 10 H 4.485875 5.433551 4.667088 3.414660 3.731991 11 H 3.783283 4.763507 3.679276 3.134117 3.798672 12 C 3.838866 4.531717 4.283573 2.848889 2.882112 13 H 3.652144 4.224709 4.047706 2.972569 3.085700 14 C 4.816672 5.385884 5.415498 3.693877 3.369112 15 H 5.386966 5.798077 6.052459 4.370633 3.908836 16 H 5.349956 5.974025 5.950587 4.107608 3.740240 6 7 8 9 10 6 C 0.000000 7 H 1.085157 0.000000 8 H 1.082215 1.747193 0.000000 9 C 1.571589 2.175389 2.180017 0.000000 10 H 2.179249 2.302450 2.731849 1.081774 0.000000 11 H 2.172573 2.967246 2.299217 1.085031 1.747138 12 C 2.590046 3.141887 3.421743 1.515950 2.122997 13 H 3.084776 3.853578 3.764567 2.198811 3.026015 14 C 3.492065 3.707263 4.454666 2.519007 2.656627 15 H 4.427211 4.686278 5.392339 3.498716 3.710145 16 H 3.658233 3.570125 4.634857 2.780735 2.513697 11 12 13 14 15 11 H 0.000000 12 C 2.136097 0.000000 13 H 2.421307 1.071593 0.000000 14 C 3.291947 1.315162 2.061588 0.000000 15 H 4.161513 2.092535 2.405263 1.074508 0.000000 16 H 3.677645 2.090548 3.031460 1.073790 1.824578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424976 -0.671518 0.255893 2 1 0 -2.935041 -1.611213 0.153434 3 1 0 -2.859981 0.034725 0.938266 4 6 0 -1.314653 -0.411191 -0.398205 5 1 0 -0.887953 -1.140655 -1.057510 6 6 0 -0.684192 0.963256 -0.415891 7 1 0 -0.524801 1.269294 -1.444726 8 1 0 -1.376177 1.666850 0.028296 9 6 0 0.687614 1.041011 0.346993 10 1 0 1.347186 1.716568 -0.181045 11 1 0 0.507938 1.463205 1.330233 12 6 0 1.387872 -0.295262 0.495713 13 1 0 1.060979 -0.894083 1.322071 14 6 0 2.362574 -0.736783 -0.268920 15 1 0 2.858219 -1.670286 -0.075330 16 1 0 2.724199 -0.171490 -1.107190 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7196852 2.0172953 1.7557994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5325340327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683924060 A.U. after 12 cycles Convg = 0.9106D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000864426 0.005156638 -0.005880420 2 1 -0.002451093 0.000071735 -0.002896797 3 1 0.001939721 0.000170048 0.003849765 4 6 0.003549651 -0.001201429 0.015216856 5 1 -0.000113140 -0.000290348 -0.002978920 6 6 -0.003436292 -0.002533324 -0.008772046 7 1 0.001036123 0.001606081 -0.001122789 8 1 -0.000269177 -0.001692886 0.000871210 9 6 0.003942846 -0.000864137 0.000203028 10 1 -0.000960878 -0.001410681 0.002141815 11 1 0.000750149 0.000453713 -0.002272519 12 6 -0.004166246 -0.000143698 0.000569886 13 1 -0.000503736 0.003378493 -0.000699257 14 6 0.000037855 -0.002859209 0.000284362 15 1 0.001463721 0.001692211 0.001651645 16 1 0.000044920 -0.001533207 -0.000165820 ------------------------------------------------------------------- Cartesian Forces: Max 0.015216856 RMS 0.003326929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011590247 RMS 0.002218101 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.96D-03 DEPred=-3.35D-03 R= 5.87D-01 SS= 1.41D+00 RLast= 6.19D-01 DXNew= 1.4270D+00 1.8557D+00 Trust test= 5.87D-01 RLast= 6.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00282 0.00325 0.00547 0.00653 Eigenvalues --- 0.01726 0.01769 0.02406 0.02752 0.03297 Eigenvalues --- 0.03516 0.04789 0.04940 0.07809 0.08839 Eigenvalues --- 0.09740 0.12621 0.12820 0.14609 0.15620 Eigenvalues --- 0.15890 0.15981 0.15995 0.16030 0.16613 Eigenvalues --- 0.20041 0.22238 0.27157 0.30213 0.31306 Eigenvalues --- 0.35086 0.35124 0.35225 0.35257 0.36011 Eigenvalues --- 0.36465 0.36805 0.36831 0.37012 0.37020 Eigenvalues --- 0.61697 0.62931 RFO step: Lambda=-6.17699726D-03 EMin= 1.14704561D-03 Quartic linear search produced a step of -0.16762. Iteration 1 RMS(Cart)= 0.13244094 RMS(Int)= 0.01294783 Iteration 2 RMS(Cart)= 0.02368228 RMS(Int)= 0.00117962 Iteration 3 RMS(Cart)= 0.00060009 RMS(Int)= 0.00112235 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00112235 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02976 -0.00019 0.00008 -0.00155 -0.00147 2.02828 R2 2.02971 0.00038 -0.00006 0.00219 0.00214 2.03185 R3 2.48442 0.00392 -0.00079 0.01333 0.01295 2.49737 R4 2.02551 0.00153 0.00151 -0.00661 -0.00510 2.02041 R5 2.85774 0.00152 0.00231 -0.01265 -0.01070 2.84703 R6 2.05065 -0.00046 -0.00030 0.00091 0.00061 2.05126 R7 2.04509 0.00051 -0.00021 0.00347 0.00326 2.04835 R8 2.96987 -0.00071 0.00366 -0.03486 -0.03121 2.93866 R9 2.04426 0.00153 0.00021 0.00115 0.00136 2.04562 R10 2.05041 -0.00092 -0.00053 0.00217 0.00164 2.05205 R11 2.86473 -0.00216 0.00177 -0.01365 -0.01191 2.85282 R12 2.02502 0.00310 0.00202 -0.00943 -0.00741 2.01760 R13 2.48530 0.00133 -0.00102 0.01381 0.01283 2.49812 R14 2.03053 -0.00094 -0.00020 -0.00008 -0.00028 2.03024 R15 2.02917 0.00113 0.00019 0.00095 0.00114 2.03031 A1 2.03033 -0.00098 -0.00002 -0.00446 -0.00763 2.02270 A2 2.12566 0.00194 -0.00123 0.01762 0.01322 2.13888 A3 2.12696 -0.00079 0.00128 -0.01026 -0.01226 2.11470 A4 2.10306 -0.00196 -0.00052 -0.01531 -0.01510 2.08796 A5 2.03240 -0.00242 -0.00196 -0.00463 -0.00607 2.02633 A6 1.90567 -0.00195 -0.00547 0.03924 0.03395 1.93962 A7 1.89602 -0.00080 0.00005 0.00576 0.00385 1.89987 A8 1.98580 0.00313 0.00356 -0.02748 -0.02341 1.96240 A9 1.87518 -0.00020 0.00048 -0.00566 -0.00752 1.86766 A10 1.89448 0.00046 -0.00068 0.00495 0.00554 1.90002 A11 1.90364 -0.00081 0.00185 -0.01592 -0.01235 1.89129 A12 1.90303 0.00046 0.00262 -0.01774 -0.01533 1.88770 A13 1.89082 0.00100 -0.00048 0.00296 0.00281 1.89363 A14 1.99020 -0.00208 0.00315 -0.03456 -0.03144 1.95876 A15 1.87581 -0.00020 0.00035 -0.00406 -0.00401 1.87180 A16 1.89306 0.00141 0.00087 0.00341 0.00360 1.89666 A17 1.90772 -0.00050 -0.00677 0.05126 0.04455 1.95226 A18 2.01232 0.00218 0.00422 -0.02454 -0.02027 1.99206 A19 2.07925 0.00242 0.00503 -0.03089 -0.02581 2.05343 A20 2.12795 -0.00032 -0.00255 0.02032 0.01763 2.14559 A21 2.12555 0.00048 0.00240 -0.01732 -0.01504 2.11051 A22 2.02937 -0.00017 0.00020 -0.00391 -0.00384 2.02552 A23 4.13546 -0.00438 -0.00248 -0.01994 -0.02117 4.11429 A24 4.09157 0.00460 0.00925 -0.05543 -0.04608 4.04549 A25 3.00135 0.01159 0.02790 0.23871 0.26530 3.26665 A26 3.17592 -0.00197 -0.00069 -0.02570 -0.02627 3.14965 D1 0.00031 -0.00381 -0.00804 -0.04365 -0.05170 -0.05139 D2 3.11778 0.00510 -0.00240 0.10536 0.10369 -3.06172 D3 0.85797 0.00083 -0.01106 0.16064 0.14690 1.00488 D4 2.70680 0.00228 -0.00397 0.18516 0.18392 2.89071 D5 -1.69589 0.00263 0.00133 0.18327 0.18474 -1.51115 D6 -2.15758 -0.00017 -0.02778 0.08234 0.05141 -2.10617 D7 -0.30876 0.00128 -0.02068 0.10686 0.08843 -0.22033 D8 1.57174 0.00163 -0.01538 0.10497 0.08924 1.66099 D9 0.78847 -0.00046 -0.01557 0.01786 0.00472 0.79318 D10 2.82852 -0.00222 -0.01795 0.03609 0.01727 2.84579 D11 -1.33073 -0.00175 -0.01307 0.00151 -0.01092 -1.34165 D12 2.50568 0.00097 -0.02417 0.16920 0.14569 2.65137 D13 -1.74104 0.00154 -0.02258 0.15635 0.13421 -1.60684 D14 0.38726 0.00023 -0.02954 0.20117 0.17204 0.55931 D15 0.38027 0.00104 -0.01902 0.13371 0.11404 0.49431 D16 2.41673 0.00161 -0.01743 0.12086 0.10256 2.51928 D17 -1.73815 0.00030 -0.02438 0.16567 0.14039 -1.59776 D18 -1.65780 0.00147 -0.02022 0.14646 0.12669 -1.53111 D19 0.37866 0.00203 -0.01864 0.13361 0.11521 0.49387 D20 2.50696 0.00072 -0.02559 0.17843 0.15305 2.66001 D21 -1.45720 0.00041 -0.01518 0.08989 0.07486 -1.38234 D22 2.70205 0.00019 -0.02143 0.13323 0.11196 2.81401 D23 0.66178 -0.00009 -0.01867 0.10786 0.08906 0.75083 D24 -1.73958 0.00091 -0.00729 0.07748 0.07029 -1.66929 D25 1.48501 0.00051 -0.01759 0.11400 0.09645 1.58146 D26 2.64483 0.00083 -0.01052 0.09372 0.08331 2.72814 D27 -0.41377 0.00043 -0.02082 0.13023 0.10947 -0.30430 D28 0.75392 0.00117 -0.01263 0.09190 0.07909 0.83301 D29 -2.30468 0.00077 -0.02293 0.12841 0.10525 -2.19943 D30 -0.02686 -0.00062 0.00505 -0.03389 -0.02889 -0.05575 D31 -3.14045 0.00027 -0.00102 0.00653 0.00562 -3.13483 Item Value Threshold Converged? Maximum Force 0.011590 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.496602 0.001800 NO RMS Displacement 0.144317 0.001200 NO Predicted change in Energy=-4.838208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437135 4.231740 2.960878 2 1 0 0.744628 5.168296 2.536229 3 1 0 -0.379726 4.278160 3.658484 4 6 0 1.103072 3.107802 2.761402 5 1 0 1.956869 3.106345 2.117877 6 6 0 0.642885 1.760845 3.255096 7 1 0 1.481425 1.161304 3.595203 8 1 0 -0.010504 1.904844 4.107900 9 6 0 -0.136423 0.965393 2.169650 10 1 0 -0.002788 -0.090987 2.364569 11 1 0 -1.195108 1.181347 2.277927 12 6 0 0.358784 1.266034 0.775586 13 1 0 -0.006811 2.183897 0.370881 14 6 0 1.161993 0.538495 0.018559 15 1 0 1.415699 0.807031 -0.990286 16 1 0 1.555404 -0.397102 0.370992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073320 0.000000 3 H 1.075207 1.820981 0.000000 4 C 1.321552 2.103526 2.091216 0.000000 5 H 2.070448 2.428206 3.034188 1.069156 0.000000 6 C 2.496842 3.483941 2.746876 1.506586 2.197770 7 H 3.304616 4.209546 3.630796 2.151100 2.488318 8 H 2.632582 3.700067 2.443548 2.121372 3.045383 9 C 3.409403 4.309875 3.640088 2.544884 2.994700 10 H 4.385782 5.314899 4.572279 3.407734 3.758197 11 H 3.526406 4.441291 3.487268 3.037534 3.696782 12 C 3.684705 4.298417 4.234312 2.808832 2.782511 13 H 3.331491 3.762982 3.915780 2.792853 2.785488 14 C 4.777313 5.286579 5.441603 3.758723 3.410692 15 H 5.319579 5.648653 6.073166 4.412079 3.903894 16 H 5.420720 6.026547 6.034103 4.266499 3.935343 6 7 8 9 10 6 C 0.000000 7 H 1.085482 0.000000 8 H 1.083941 1.744008 0.000000 9 C 1.555074 2.165182 2.157599 0.000000 10 H 2.153883 2.299039 2.650019 1.082493 0.000000 11 H 2.160763 2.983194 2.296854 1.085898 1.745843 12 C 2.544311 3.036697 3.413029 1.509645 2.120638 13 H 2.986599 3.695510 3.747425 2.176493 3.024881 14 C 3.498398 3.644491 4.468151 2.548592 2.693832 15 H 4.419307 4.599624 5.406547 3.524111 3.751479 16 H 3.715842 3.581848 4.659990 2.820256 2.548729 11 12 13 14 15 11 H 0.000000 12 C 2.163049 0.000000 13 H 2.460484 1.067670 0.000000 14 C 3.327752 1.321949 2.048800 0.000000 15 H 4.199719 2.108568 2.402514 1.074358 0.000000 16 H 3.700435 2.088448 3.016964 1.074394 1.822781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340742 -0.714446 0.280062 2 1 0 -2.750710 -1.706371 0.274838 3 1 0 -2.875002 0.011323 0.866489 4 6 0 -1.330927 -0.358364 -0.494521 5 1 0 -0.864170 -1.086764 -1.122746 6 6 0 -0.665306 0.992012 -0.437665 7 1 0 -0.395814 1.337592 -1.430752 8 1 0 -1.366743 1.711457 -0.031079 9 6 0 0.607158 0.989336 0.456251 10 1 0 1.280319 1.752492 0.087146 11 1 0 0.320509 1.273144 1.464447 12 6 0 1.321896 -0.340100 0.428375 13 1 0 0.879140 -1.086931 1.049768 14 6 0 2.406813 -0.671078 -0.250565 15 1 0 2.880465 -1.631390 -0.162806 16 1 0 2.898649 0.041289 -0.886923 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7082614 2.0608374 1.7992875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5935632071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684362548 A.U. after 13 cycles Convg = 0.4273D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009261716 -0.002673772 0.011275773 2 1 0.000900640 -0.000727236 -0.000899663 3 1 -0.004340097 -0.000832366 -0.004681252 4 6 -0.010796675 0.007213511 -0.006412767 5 1 0.003432120 -0.000293149 -0.002574182 6 6 0.000988718 0.001517141 0.011351152 7 1 0.001613040 0.002495917 -0.002572960 8 1 0.000314051 -0.001128391 0.001402369 9 6 0.008533058 -0.010271162 -0.000418165 10 1 -0.001843877 -0.001992799 0.001639516 11 1 0.001999321 0.002608858 -0.006633948 12 6 -0.002359909 0.002059101 -0.012799604 13 1 -0.002431565 0.005998181 -0.002053889 14 6 -0.007575179 -0.006158320 0.011250881 15 1 0.001103948 0.003564646 0.002874733 16 1 0.001200689 -0.001380159 -0.000747994 ------------------------------------------------------------------- Cartesian Forces: Max 0.012799604 RMS 0.005310939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013225581 RMS 0.003744986 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.38D-04 DEPred=-4.84D-03 R= 9.06D-02 Trust test= 9.06D-02 RLast= 6.68D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00303 0.00324 0.00588 0.00657 Eigenvalues --- 0.01725 0.01780 0.02786 0.03089 0.03387 Eigenvalues --- 0.04929 0.05012 0.06301 0.07972 0.08617 Eigenvalues --- 0.09030 0.12509 0.13044 0.14001 0.15781 Eigenvalues --- 0.15924 0.15980 0.15997 0.16009 0.17280 Eigenvalues --- 0.20487 0.21616 0.27463 0.30363 0.30991 Eigenvalues --- 0.35072 0.35089 0.35204 0.35227 0.35770 Eigenvalues --- 0.36387 0.36786 0.36811 0.36971 0.37021 Eigenvalues --- 0.62350 0.63999 RFO step: Lambda=-4.30842251D-03 EMin= 1.47799898D-03 Quartic linear search produced a step of -0.46522. Iteration 1 RMS(Cart)= 0.12747710 RMS(Int)= 0.00552687 Iteration 2 RMS(Cart)= 0.00794944 RMS(Int)= 0.00067690 Iteration 3 RMS(Cart)= 0.00004380 RMS(Int)= 0.00067656 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00067656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 -0.00002 0.00069 -0.00118 -0.00050 2.02778 R2 2.03185 0.00022 -0.00099 0.00259 0.00160 2.03345 R3 2.49737 -0.00586 -0.00603 0.00700 0.00112 2.49849 R4 2.02041 0.00429 0.00237 0.00934 0.01171 2.03213 R5 2.84703 0.00318 0.00498 0.00873 0.01358 2.86062 R6 2.05126 -0.00094 -0.00029 -0.00246 -0.00275 2.04851 R7 2.04835 0.00076 -0.00152 0.00325 0.00174 2.05009 R8 2.93866 0.00835 0.01452 0.00039 0.01491 2.95357 R9 2.04562 0.00201 -0.00063 0.00525 0.00461 2.05023 R10 2.05205 -0.00209 -0.00076 -0.00420 -0.00496 2.04709 R11 2.85282 -0.00070 0.00554 -0.00186 0.00373 2.85655 R12 2.01760 0.00677 0.00345 0.01271 0.01616 2.03376 R13 2.49812 -0.00917 -0.00597 0.00346 -0.00256 2.49556 R14 2.03024 -0.00155 0.00013 -0.00337 -0.00324 2.02701 R15 2.03031 0.00140 -0.00053 0.00440 0.00387 2.03418 A1 2.02270 0.00088 0.00355 -0.00435 -0.00082 2.02188 A2 2.13888 -0.00158 -0.00615 0.00695 0.00080 2.13968 A3 2.11470 0.00186 0.00570 0.00096 0.00665 2.12135 A4 2.08796 0.00065 0.00702 -0.02834 -0.02108 2.06687 A5 2.02633 -0.00052 0.00282 -0.02976 -0.02669 1.99964 A6 1.93962 -0.00142 -0.01579 -0.00138 -0.01749 1.92213 A7 1.89987 -0.00022 -0.00179 0.00745 0.00578 1.90565 A8 1.96240 0.00154 0.01089 -0.00232 0.00964 1.97204 A9 1.86766 0.00092 0.00350 -0.00049 0.00376 1.87142 A10 1.90002 -0.00110 -0.00258 -0.00350 -0.00592 1.89410 A11 1.89129 0.00030 0.00574 0.00041 0.00437 1.89566 A12 1.88770 -0.00002 0.00713 0.00477 0.01181 1.89952 A13 1.89363 -0.00037 -0.00131 -0.00017 -0.00180 1.89183 A14 1.95876 0.00555 0.01463 -0.00473 0.00985 1.96861 A15 1.87180 0.00163 0.00186 0.00116 0.00332 1.87512 A16 1.89666 -0.00020 -0.00167 0.01461 0.01308 1.90973 A17 1.95226 -0.00655 -0.02072 -0.01478 -0.03566 1.91660 A18 1.99206 0.00609 0.00943 0.03543 0.04482 2.03688 A19 2.05343 0.00713 0.01201 0.03638 0.04827 2.10171 A20 2.14559 -0.00407 -0.00820 -0.00455 -0.01281 2.13278 A21 2.11051 0.00345 0.00700 0.00656 0.01353 2.12403 A22 2.02552 0.00061 0.00179 -0.00160 0.00017 2.02569 A23 4.11429 0.00013 0.00985 -0.05811 -0.04778 4.06651 A24 4.04549 0.01323 0.02144 0.07181 0.09309 4.13858 A25 3.26665 -0.01230 -0.12342 0.00493 -0.11914 3.14751 A26 3.14965 -0.00197 0.01222 -0.05658 -0.04303 3.10662 D1 -0.05139 0.00452 0.02405 0.00811 0.03078 -0.02061 D2 -3.06172 -0.00652 -0.04824 -0.02529 -0.07448 -3.13619 D3 1.00488 0.00023 -0.06834 0.05309 -0.01498 0.98989 D4 2.89071 -0.00124 -0.08556 0.06823 -0.01864 2.87208 D5 -1.51115 -0.00119 -0.08594 0.07947 -0.00464 -1.51579 D6 -2.10617 -0.00079 -0.02392 0.01250 -0.01105 -2.11722 D7 -0.22033 -0.00227 -0.04114 0.02763 -0.01470 -0.23503 D8 1.66099 -0.00222 -0.04152 0.03888 -0.00070 1.66029 D9 0.79318 0.00273 -0.00219 0.04787 0.04520 0.83838 D10 2.84579 0.00289 -0.00803 0.05103 0.04304 2.88883 D11 -1.34165 0.00409 0.00508 0.05510 0.05879 -1.28287 D12 2.65137 0.00107 -0.06778 0.17997 0.11252 2.76389 D13 -1.60684 0.00278 -0.06244 0.18379 0.12184 -1.48500 D14 0.55931 -0.00207 -0.08004 0.16158 0.08180 0.64110 D15 0.49431 0.00262 -0.05305 0.18586 0.13260 0.62691 D16 2.51928 0.00433 -0.04771 0.18968 0.14192 2.66120 D17 -1.59776 -0.00052 -0.06531 0.16747 0.10188 -1.49588 D18 -1.53111 0.00195 -0.05894 0.18811 0.12896 -1.40215 D19 0.49387 0.00366 -0.05360 0.19192 0.13828 0.63215 D20 2.66001 -0.00119 -0.07120 0.16971 0.09824 2.75825 D21 -1.38234 0.00178 -0.03483 0.05656 0.02134 -1.36100 D22 2.81401 -0.00151 -0.05208 0.04389 -0.00881 2.80519 D23 0.75083 0.00053 -0.04143 0.04201 0.00023 0.75106 D24 -1.66929 -0.00092 -0.03270 0.11476 0.08237 -1.58692 D25 1.58146 -0.00245 -0.04487 0.04436 -0.00075 1.58071 D26 2.72814 0.00094 -0.03876 0.11681 0.07846 2.80660 D27 -0.30430 -0.00058 -0.05093 0.04641 -0.00466 -0.30896 D28 0.83301 0.00307 -0.03679 0.12468 0.08864 0.92165 D29 -2.19943 0.00154 -0.04896 0.05428 0.00552 -2.19391 D30 -0.05575 0.00098 0.01344 0.01689 0.02762 -0.02814 D31 -3.13483 0.00130 -0.00261 0.00886 0.00641 -3.12843 Item Value Threshold Converged? Maximum Force 0.013226 0.000450 NO RMS Force 0.003745 0.000300 NO Maximum Displacement 0.394768 0.001800 NO RMS Displacement 0.128068 0.001200 NO Predicted change in Energy=-4.347857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453331 4.308221 3.112361 2 1 0 0.774704 5.263895 2.745131 3 1 0 -0.340914 4.327469 3.838099 4 6 0 1.010256 3.172908 2.726393 5 1 0 1.803827 3.212459 2.001777 6 6 0 0.649820 1.777556 3.189626 7 1 0 1.546654 1.228774 3.453523 8 1 0 0.039775 1.845333 4.084149 9 6 0 -0.133618 0.960021 2.112262 10 1 0 -0.025863 -0.097690 2.328408 11 1 0 -1.185851 1.203110 2.197062 12 6 0 0.344389 1.236700 0.705155 13 1 0 0.007470 2.152489 0.251212 14 6 0 1.167675 0.432680 0.057300 15 1 0 1.506768 0.643322 -0.938298 16 1 0 1.508110 -0.493803 0.486786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073057 0.000000 3 H 1.076053 1.821010 0.000000 4 C 1.322146 2.104296 2.096321 0.000000 5 H 2.063476 2.412480 3.035662 1.075355 0.000000 6 C 2.539457 3.516778 2.811428 1.513772 2.191270 7 H 3.285535 4.168924 3.648660 2.143851 2.471581 8 H 2.679779 3.744282 2.523185 2.132555 3.052407 9 C 3.543325 4.443974 3.789616 2.565634 2.973109 10 H 4.500695 5.437017 4.686199 3.453802 3.796253 11 H 3.628554 4.542481 3.628849 2.997196 3.607464 12 C 3.903940 4.534862 4.453968 2.877097 2.777555 13 H 3.610006 4.060681 4.209236 2.858909 2.723034 14 C 4.986332 5.542517 5.633797 3.828537 3.451500 15 H 5.563187 5.954264 6.308791 4.480546 3.915705 16 H 5.573656 6.228089 6.155880 4.325330 4.014851 6 7 8 9 10 6 C 0.000000 7 H 1.084027 0.000000 8 H 1.084859 1.746001 0.000000 9 C 1.562962 2.166685 2.168452 0.000000 10 H 2.171357 2.344824 2.619595 1.084934 0.000000 11 H 2.164454 3.007647 2.340023 1.083272 1.747829 12 C 2.560939 2.999838 3.446857 1.511619 2.133689 13 H 3.031083 3.671121 3.845360 2.214812 3.062541 14 C 3.447946 3.508807 4.413985 2.488840 2.619878 15 H 4.365845 4.430851 5.368601 3.478086 3.683670 16 H 3.633329 3.430785 4.535261 2.729661 2.429310 11 12 13 14 15 11 H 0.000000 12 C 2.137416 0.000000 13 H 2.472179 1.076219 0.000000 14 C 3.272802 1.320593 2.083607 0.000000 15 H 4.170617 2.098610 2.437296 1.072646 0.000000 16 H 3.614137 2.096801 3.051275 1.076442 1.823163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.512104 -0.605498 0.223499 2 1 0 -2.993242 -1.564456 0.204608 3 1 0 -3.030374 0.168841 0.761724 4 6 0 -1.368181 -0.370251 -0.396315 5 1 0 -0.895702 -1.179778 -0.923401 6 6 0 -0.613674 0.941000 -0.449664 7 1 0 -0.319223 1.160763 -1.469526 8 1 0 -1.268430 1.742559 -0.124521 9 6 0 0.665397 0.946270 0.448556 10 1 0 1.342241 1.714496 0.089678 11 1 0 0.374086 1.215422 1.456610 12 6 0 1.378515 -0.386518 0.459888 13 1 0 0.951767 -1.158139 1.076925 14 6 0 2.449394 -0.632111 -0.272826 15 1 0 2.942606 -1.584588 -0.262894 16 1 0 2.900182 0.127527 -0.888024 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2993821 1.9265311 1.7165294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1444306213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688056734 A.U. after 13 cycles Convg = 0.3677D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001116165 -0.010437838 0.004680433 2 1 0.000630852 -0.001187608 -0.001953115 3 1 0.000100238 0.000041344 -0.000337031 4 6 0.002945993 0.006697204 -0.002810538 5 1 0.000416779 -0.000324077 -0.000475320 6 6 -0.005984394 0.004179764 0.003504075 7 1 0.002292212 0.002160694 -0.002140379 8 1 0.000184128 -0.001209987 0.000303801 9 6 -0.001098452 0.001570796 0.000429337 10 1 -0.000374593 0.000917948 0.000452747 11 1 -0.000812956 0.001431096 -0.001134197 12 6 0.006977728 -0.006447528 -0.000625265 13 1 0.000468475 -0.001194556 0.000727186 14 6 -0.005606883 0.001186490 -0.000448670 15 1 0.000712879 0.001029424 -0.000284965 16 1 0.000264158 0.001586834 0.000111901 ------------------------------------------------------------------- Cartesian Forces: Max 0.010437838 RMS 0.002960164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009303547 RMS 0.002187789 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.69D-03 DEPred=-4.35D-03 R= 8.50D-01 SS= 1.41D+00 RLast= 4.48D-01 DXNew= 1.2000D+00 1.3438D+00 Trust test= 8.50D-01 RLast= 4.48D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00298 0.00325 0.00567 0.00651 Eigenvalues --- 0.01718 0.01783 0.02810 0.03142 0.03339 Eigenvalues --- 0.04790 0.04952 0.05896 0.08607 0.09200 Eigenvalues --- 0.11376 0.12547 0.13178 0.14507 0.15744 Eigenvalues --- 0.15987 0.15999 0.16012 0.16051 0.17017 Eigenvalues --- 0.20020 0.21675 0.27828 0.30209 0.31526 Eigenvalues --- 0.35084 0.35120 0.35224 0.35292 0.35693 Eigenvalues --- 0.36531 0.36806 0.36843 0.37020 0.37082 Eigenvalues --- 0.61427 0.63085 RFO step: Lambda=-4.42585769D-03 EMin= 1.35843495D-03 Quartic linear search produced a step of -0.02429. Iteration 1 RMS(Cart)= 0.17290028 RMS(Int)= 0.00776480 Iteration 2 RMS(Cart)= 0.01124318 RMS(Int)= 0.00050280 Iteration 3 RMS(Cart)= 0.00004333 RMS(Int)= 0.00050152 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00050152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02778 -0.00020 0.00001 -0.00007 -0.00005 2.02773 R2 2.03345 -0.00030 -0.00004 -0.00108 -0.00112 2.03232 R3 2.49849 -0.00930 -0.00003 -0.01497 -0.01494 2.48356 R4 2.03213 0.00062 -0.00028 0.00240 0.00212 2.03425 R5 2.86062 -0.00363 -0.00033 -0.00819 -0.00857 2.85204 R6 2.04851 0.00028 0.00007 0.00061 0.00067 2.04919 R7 2.05009 0.00007 -0.00004 0.00024 0.00020 2.05029 R8 2.95357 0.00022 -0.00036 0.00729 0.00693 2.96050 R9 2.05023 -0.00084 -0.00011 -0.00092 -0.00104 2.04919 R10 2.04709 0.00102 0.00012 0.00168 0.00180 2.04889 R11 2.85655 0.00059 -0.00009 0.00010 -0.00021 2.85633 R12 2.03376 -0.00147 -0.00039 -0.00057 -0.00096 2.03280 R13 2.49556 -0.00481 0.00006 -0.01065 -0.01033 2.48523 R14 2.02701 0.00069 0.00008 0.00096 0.00104 2.02804 R15 2.03418 -0.00124 -0.00009 -0.00240 -0.00249 2.03169 A1 2.02188 0.00136 0.00002 0.00830 0.00744 2.02932 A2 2.13968 -0.00283 -0.00002 -0.01465 -0.01553 2.12415 A3 2.12135 0.00148 -0.00016 0.00812 0.00711 2.12846 A4 2.06687 0.00475 0.00051 0.04492 0.04550 2.11237 A5 1.99964 0.00406 0.00065 0.03970 0.04044 2.04008 A6 1.92213 -0.00170 0.00042 -0.02188 -0.02134 1.90079 A7 1.90565 0.00046 -0.00014 0.00270 0.00226 1.90791 A8 1.97204 0.00007 -0.00023 0.00553 0.00516 1.97719 A9 1.87142 0.00095 -0.00009 0.01148 0.01084 1.88226 A10 1.89410 -0.00002 0.00014 -0.00262 -0.00234 1.89176 A11 1.89566 0.00031 -0.00011 0.00553 0.00597 1.90163 A12 1.89952 -0.00038 -0.00029 0.00090 0.00025 1.89977 A13 1.89183 -0.00025 0.00004 0.00004 0.00070 1.89253 A14 1.96861 0.00170 -0.00024 0.01233 0.01300 1.98161 A15 1.87512 0.00026 -0.00008 0.00539 0.00477 1.87989 A16 1.90973 -0.00117 -0.00032 -0.00728 -0.00819 1.90154 A17 1.91660 -0.00021 0.00087 -0.01145 -0.01068 1.90592 A18 2.03688 -0.00259 -0.00109 -0.02396 -0.02467 2.01220 A19 2.10171 -0.00233 -0.00117 -0.02149 -0.02227 2.07943 A20 2.13278 -0.00046 0.00031 -0.00579 -0.00610 2.12668 A21 2.12403 0.00002 -0.00033 0.00373 0.00277 2.12681 A22 2.02569 0.00053 0.00000 0.00434 0.00371 2.02941 A23 4.06651 0.00881 0.00116 0.08462 0.08593 4.15245 A24 4.13858 -0.00492 -0.00226 -0.04545 -0.04694 4.09164 A25 3.14751 0.00003 0.00289 -0.04217 -0.03964 3.10787 A26 3.10662 0.00302 0.00105 0.05412 0.05558 3.16220 D1 -0.02061 0.00030 -0.00075 0.03975 0.03858 0.01797 D2 -3.13619 -0.00004 0.00181 -0.04555 -0.04304 3.10395 D3 0.98989 0.00122 0.00036 0.08092 0.08077 1.07066 D4 2.87208 0.00039 0.00045 0.06072 0.06199 2.93407 D5 -1.51579 -0.00069 0.00011 0.04912 0.04913 -1.46665 D6 -2.11722 0.00082 0.00027 0.01748 0.01691 -2.10031 D7 -0.23503 -0.00001 0.00036 -0.00271 -0.00187 -0.23690 D8 1.66029 -0.00109 0.00002 -0.01432 -0.01472 1.64556 D9 0.83838 -0.00039 -0.00110 0.03315 0.03262 0.87100 D10 2.88883 0.00005 -0.00105 0.03594 0.03469 2.92351 D11 -1.28287 0.00082 -0.00143 0.04852 0.04737 -1.23550 D12 2.76389 -0.00005 -0.00273 0.17544 0.17279 2.93669 D13 -1.48500 -0.00009 -0.00296 0.18234 0.17898 -1.30602 D14 0.64110 0.00058 -0.00199 0.17592 0.17443 0.81553 D15 0.62691 0.00208 -0.00322 0.20152 0.19818 0.82508 D16 2.66120 0.00205 -0.00345 0.20843 0.20436 2.86556 D17 -1.49588 0.00272 -0.00247 0.20200 0.19981 -1.29607 D18 -1.40215 0.00079 -0.00313 0.18634 0.18333 -1.21882 D19 0.63215 0.00076 -0.00336 0.19325 0.18952 0.82166 D20 2.75825 0.00143 -0.00239 0.18683 0.18496 2.94321 D21 -1.36100 0.00071 -0.00052 0.06026 0.05914 -1.30185 D22 2.80519 0.00089 0.00021 0.05602 0.05598 2.86117 D23 0.75106 0.00139 -0.00001 0.06051 0.06115 0.81221 D24 -1.58692 0.00036 -0.00200 0.05302 0.05210 -1.53482 D25 1.58071 0.00008 0.00002 0.02329 0.02451 1.60522 D26 2.80660 0.00018 -0.00191 0.05002 0.04831 2.85490 D27 -0.30896 -0.00010 0.00011 0.02030 0.02072 -0.28824 D28 0.92165 -0.00036 -0.00215 0.05554 0.05222 0.97387 D29 -2.19391 -0.00064 -0.00013 0.02582 0.02463 -2.16928 D30 -0.02814 0.00131 -0.00067 0.02826 0.02741 -0.00073 D31 -3.12843 -0.00116 -0.00016 -0.04043 -0.04096 3.11380 Item Value Threshold Converged? Maximum Force 0.009304 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.471312 0.001800 NO RMS Displacement 0.171110 0.001200 NO Predicted change in Energy=-3.086196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404142 4.308736 3.280486 2 1 0 0.629100 5.314065 2.980326 3 1 0 -0.351498 4.195717 4.037353 4 6 0 0.977364 3.272880 2.709827 5 1 0 1.707381 3.402740 1.929434 6 6 0 0.683465 1.856641 3.140733 7 1 0 1.620452 1.348049 3.338921 8 1 0 0.112616 1.873353 4.063231 9 6 0 -0.107852 1.034337 2.067441 10 1 0 -0.099189 -0.012155 2.351469 11 1 0 -1.139251 1.368613 2.071330 12 6 0 0.452901 1.168391 0.670217 13 1 0 0.249163 2.104571 0.181128 14 6 0 1.128177 0.242425 0.025118 15 1 0 1.481700 0.393915 -0.976789 16 1 0 1.377861 -0.698835 0.480723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073028 0.000000 3 H 1.075460 1.824714 0.000000 4 C 1.314242 2.088275 2.092804 0.000000 5 H 2.084371 2.433152 3.051413 1.076477 0.000000 6 C 2.471906 3.461570 2.710416 1.509235 2.214965 7 H 3.201326 4.103736 3.533498 2.124687 2.493184 8 H 2.574639 3.643891 2.368427 2.130297 3.071708 9 C 3.529207 4.437627 3.732860 2.569325 2.987215 10 H 4.448204 5.412439 4.540050 3.475463 3.886299 11 H 3.533899 4.418137 3.532467 2.917871 3.501589 12 C 4.083827 4.749133 4.598844 2.977238 2.855112 13 H 3.806360 4.275595 4.427658 2.879156 2.620728 14 C 5.258947 5.890999 5.823743 4.051427 3.734901 15 H 5.883140 6.371308 6.554078 4.704671 4.189283 16 H 5.819155 6.554665 6.292611 4.572070 4.362370 6 7 8 9 10 6 C 0.000000 7 H 1.084384 0.000000 8 H 1.084966 1.753322 0.000000 9 C 1.566627 2.168435 2.176173 0.000000 10 H 2.174370 2.404659 2.555412 1.084386 0.000000 11 H 2.168891 3.036968 2.406159 1.084223 1.751207 12 C 2.574936 2.918464 3.482141 1.511506 2.127229 13 H 3.001557 3.524828 3.891378 2.197962 3.051599 14 C 3.537020 3.527893 4.471872 2.515149 2.642564 15 H 4.441928 4.422101 5.428160 3.493444 3.706940 16 H 3.753438 3.523902 4.588176 2.780090 2.480503 11 12 13 14 15 11 H 0.000000 12 C 2.130295 0.000000 13 H 2.458087 1.075709 0.000000 14 C 3.255228 1.315128 2.065089 0.000000 15 H 4.136478 2.090662 2.405466 1.073194 0.000000 16 H 3.624945 2.092366 3.036907 1.075123 1.824617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621603 -0.487660 0.209124 2 1 0 -3.180959 -1.400774 0.277933 3 1 0 -3.068289 0.379494 0.662036 4 6 0 -1.430171 -0.447543 -0.344150 5 1 0 -0.982679 -1.332573 -0.762807 6 6 0 -0.646019 0.836312 -0.465031 7 1 0 -0.330469 0.959651 -1.495130 8 1 0 -1.287372 1.673801 -0.211205 9 6 0 0.625584 0.873739 0.449270 10 1 0 1.240596 1.718577 0.159613 11 1 0 0.307010 1.033399 1.473262 12 6 0 1.457463 -0.386251 0.378178 13 1 0 1.047127 -1.237457 0.892203 14 6 0 2.619195 -0.502462 -0.227163 15 1 0 3.170627 -1.423139 -0.222488 16 1 0 3.057718 0.312213 -0.774786 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5130514 1.7692091 1.6180494 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1076106801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689661592 A.U. after 13 cycles Convg = 0.3020D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003032663 0.006513796 -0.005755027 2 1 -0.000122353 0.000962429 0.000492257 3 1 0.002796106 -0.000023921 0.001531058 4 6 -0.001665910 -0.003082002 0.006267143 5 1 -0.001143522 0.000158190 0.001335272 6 6 0.000340971 -0.004729359 -0.006982773 7 1 0.000526021 -0.001251995 -0.000466698 8 1 0.000424736 -0.001077091 -0.000974702 9 6 0.003844888 -0.000859804 0.002385174 10 1 -0.000594868 0.000284340 0.001681042 11 1 -0.000208563 0.001173647 -0.000465702 12 6 -0.002696268 0.003706794 -0.000689737 13 1 -0.000189874 0.000220336 -0.000209298 14 6 0.003196602 -0.001394983 0.002650147 15 1 0.000411722 0.000304985 0.000109603 16 1 -0.001887025 -0.000905362 -0.000907759 ------------------------------------------------------------------- Cartesian Forces: Max 0.006982773 RMS 0.002494769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008421243 RMS 0.001976528 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.60D-03 DEPred=-3.09D-03 R= 5.20D-01 SS= 1.41D+00 RLast= 6.18D-01 DXNew= 2.0182D+00 1.8525D+00 Trust test= 5.20D-01 RLast= 6.18D-01 DXMaxT set to 1.85D+00 ITU= 1 1 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00296 0.00327 0.00587 0.00652 Eigenvalues --- 0.01737 0.01840 0.02888 0.03130 0.03424 Eigenvalues --- 0.04808 0.04869 0.08033 0.08938 0.09319 Eigenvalues --- 0.12512 0.13136 0.13650 0.15048 0.15816 Eigenvalues --- 0.15986 0.15993 0.16002 0.16053 0.17861 Eigenvalues --- 0.20123 0.21998 0.27645 0.30723 0.31639 Eigenvalues --- 0.35083 0.35140 0.35238 0.35266 0.35690 Eigenvalues --- 0.36602 0.36807 0.36867 0.36985 0.37197 Eigenvalues --- 0.61507 0.63216 RFO step: Lambda=-2.51609818D-03 EMin= 1.36377380D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.12135095 RMS(Int)= 0.00524205 Iteration 2 RMS(Cart)= 0.00751329 RMS(Int)= 0.00015913 Iteration 3 RMS(Cart)= 0.00003145 RMS(Int)= 0.00015830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02773 0.00074 0.00001 0.00027 0.00029 2.02802 R2 2.03232 -0.00088 0.00025 -0.00057 -0.00032 2.03200 R3 2.48356 0.00474 0.00331 0.00342 0.00672 2.49028 R4 2.03425 -0.00172 -0.00047 -0.00248 -0.00295 2.03130 R5 2.85204 0.00224 0.00190 -0.00279 -0.00088 2.85116 R6 2.04919 0.00096 -0.00015 0.00177 0.00162 2.05081 R7 2.05029 -0.00107 -0.00004 -0.00009 -0.00013 2.05016 R8 2.96050 -0.00540 -0.00154 -0.02080 -0.02234 2.93816 R9 2.04919 0.00016 0.00023 0.00018 0.00041 2.04960 R10 2.04889 0.00056 -0.00040 0.00207 0.00167 2.05055 R11 2.85633 -0.00113 0.00005 -0.00448 -0.00437 2.85196 R12 2.03280 0.00032 0.00021 -0.00217 -0.00196 2.03084 R13 2.48523 0.00137 0.00229 0.00289 0.00510 2.49034 R14 2.02804 0.00008 -0.00023 0.00042 0.00019 2.02823 R15 2.03169 -0.00003 0.00055 -0.00048 0.00007 2.03176 A1 2.02932 -0.00033 -0.00165 0.00113 -0.00092 2.02840 A2 2.12415 0.00122 0.00345 0.00137 0.00442 2.12857 A3 2.12846 -0.00070 -0.00158 -0.00032 -0.00230 2.12617 A4 2.11237 -0.00456 -0.01009 -0.01570 -0.02580 2.08657 A5 2.04008 -0.00386 -0.00897 -0.01144 -0.02042 2.01966 A6 1.90079 0.00125 0.00473 0.01638 0.02116 1.92195 A7 1.90791 -0.00056 -0.00050 0.00375 0.00310 1.91101 A8 1.97719 0.00062 -0.00114 -0.01257 -0.01384 1.96336 A9 1.88226 -0.00040 -0.00240 0.00203 -0.00051 1.88176 A10 1.89176 -0.00011 0.00052 -0.00137 -0.00080 1.89096 A11 1.90163 -0.00085 -0.00132 -0.00760 -0.00883 1.89280 A12 1.89977 -0.00005 -0.00006 -0.00863 -0.00858 1.89118 A13 1.89253 0.00024 -0.00015 -0.00126 -0.00152 1.89101 A14 1.98161 -0.00229 -0.00288 -0.01384 -0.01695 1.96466 A15 1.87989 0.00004 -0.00106 0.00331 0.00230 1.88219 A16 1.90154 0.00148 0.00182 0.00640 0.00820 1.90974 A17 1.90592 0.00067 0.00237 0.01473 0.01707 1.92299 A18 2.01220 0.00197 0.00547 0.00202 0.00739 2.01959 A19 2.07943 0.00198 0.00494 0.00067 0.00550 2.08493 A20 2.12668 -0.00018 0.00135 0.00317 0.00433 2.13101 A21 2.12681 0.00024 -0.00062 -0.00238 -0.00319 2.12362 A22 2.02941 0.00000 -0.00082 -0.00004 -0.00105 2.02835 A23 4.15245 -0.00842 -0.01906 -0.02713 -0.04622 4.10622 A24 4.09164 0.00395 0.01041 0.00268 0.01288 4.10452 A25 3.10787 0.00429 0.00879 0.02197 0.03091 3.13878 A26 3.16220 -0.00292 -0.01233 -0.03102 -0.04334 3.11886 D1 0.01797 -0.00170 -0.00856 -0.00793 -0.01616 0.00181 D2 3.10395 0.00266 0.00955 0.04059 0.05026 -3.12897 D3 1.07066 -0.00125 -0.01792 0.02140 0.00341 1.07407 D4 2.93407 0.00056 -0.01375 0.03456 0.02086 2.95493 D5 -1.46665 0.00134 -0.01090 0.03338 0.02232 -1.44434 D6 -2.10031 -0.00043 -0.00375 0.04697 0.04316 -2.05715 D7 -0.23690 0.00138 0.00041 0.06013 0.06061 -0.17629 D8 1.64556 0.00215 0.00327 0.05895 0.06206 1.70763 D9 0.87100 -0.00060 -0.00724 0.01391 0.00668 0.87769 D10 2.92351 -0.00068 -0.00769 0.02789 0.02032 2.94384 D11 -1.23550 -0.00175 -0.01051 0.01234 0.00202 -1.23348 D12 2.93669 0.00170 -0.03833 0.22641 0.18806 3.12475 D13 -1.30602 0.00185 -0.03970 0.22493 0.18530 -1.12072 D14 0.81553 0.00137 -0.03869 0.23368 0.19478 1.01031 D15 0.82508 -0.00021 -0.04396 0.21476 0.17084 0.99592 D16 2.86556 -0.00006 -0.04533 0.21328 0.16808 3.03364 D17 -1.29607 -0.00054 -0.04432 0.22203 0.17755 -1.11852 D18 -1.21882 0.00079 -0.04067 0.21728 0.17669 -1.04213 D19 0.82166 0.00094 -0.04204 0.21580 0.17393 0.99559 D20 2.94321 0.00046 -0.04103 0.22455 0.18340 3.12661 D21 -1.30185 -0.00076 -0.01312 0.03326 0.02023 -1.28162 D22 2.86117 -0.00023 -0.01242 0.04894 0.03658 2.89775 D23 0.81221 -0.00151 -0.01356 0.03296 0.01901 0.83122 D24 -1.53482 0.00023 -0.01156 0.06225 0.05043 -1.48440 D25 1.60522 0.00073 -0.00544 0.06248 0.05675 1.66197 D26 2.85490 0.00064 -0.01072 0.07134 0.06065 2.91556 D27 -0.28824 0.00114 -0.00460 0.07157 0.06698 -0.22126 D28 0.97387 0.00026 -0.01158 0.06334 0.05211 1.02598 D29 -2.16928 0.00076 -0.00546 0.06358 0.05844 -2.11084 D30 -0.00073 -0.00110 -0.00608 -0.00259 -0.00887 -0.00960 D31 3.11380 0.00170 0.00909 0.03162 0.04068 -3.12871 Item Value Threshold Converged? Maximum Force 0.008421 0.000450 NO RMS Force 0.001977 0.000300 NO Maximum Displacement 0.311578 0.001800 NO RMS Displacement 0.122151 0.001200 NO Predicted change in Energy=-1.989237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347688 4.322122 3.353141 2 1 0 0.511784 5.341195 3.059410 3 1 0 -0.299940 4.169600 4.197868 4 6 0 0.916444 3.314292 2.722755 5 1 0 1.566881 3.509347 1.889488 6 6 0 0.731323 1.860806 3.082596 7 1 0 1.696442 1.373023 3.174041 8 1 0 0.229564 1.786352 4.041603 9 6 0 -0.108954 1.088922 2.026399 10 1 0 -0.185419 0.053747 2.340925 11 1 0 -1.110011 1.507475 2.014125 12 6 0 0.497998 1.150424 0.646002 13 1 0 0.409086 2.093890 0.139159 14 6 0 1.132076 0.156045 0.057928 15 1 0 1.559675 0.252290 -0.921792 16 1 0 1.231894 -0.806088 0.527299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073180 0.000000 3 H 1.075290 1.824176 0.000000 4 C 1.317798 2.094139 2.094541 0.000000 5 H 2.071067 2.416116 3.041311 1.074918 0.000000 6 C 2.505683 3.487384 2.763669 1.508767 2.199853 7 H 3.247830 4.142818 3.585332 2.140229 2.496145 8 H 2.630221 3.698819 2.446357 2.132080 3.064103 9 C 3.524535 4.419757 3.773901 2.547278 2.947138 10 H 4.419028 5.381395 4.516813 3.462810 3.900708 11 H 3.440943 4.291881 3.537210 2.805934 3.344963 12 C 4.172633 4.836041 4.729470 3.028255 2.872853 13 H 3.911326 4.368455 4.613503 2.902027 2.531335 14 C 5.369347 6.023241 5.941245 4.137913 3.845556 15 H 6.025571 6.545609 6.709278 4.803366 4.302530 16 H 5.921633 6.687244 6.370013 4.679430 4.537704 6 7 8 9 10 6 C 0.000000 7 H 1.085241 0.000000 8 H 1.084896 1.753636 0.000000 9 C 1.554806 2.158066 2.159178 0.000000 10 H 2.157765 2.444580 2.463013 1.084602 0.000000 11 H 2.158005 3.039681 2.445997 1.085105 1.753566 12 C 2.548740 2.806563 3.465049 1.509194 2.131319 13 H 2.970183 3.374528 3.918658 2.200000 3.059966 14 C 3.495057 3.392595 4.397965 2.507048 2.637865 15 H 4.394157 4.248599 5.362633 3.489428 3.705415 16 H 3.727256 3.459707 4.480597 2.763374 2.457099 11 12 13 14 15 11 H 0.000000 12 C 2.141248 0.000000 13 H 2.483352 1.074674 0.000000 14 C 3.268031 1.317829 2.069917 0.000000 15 H 4.162010 2.095658 2.416809 1.073293 0.000000 16 H 3.612167 2.092996 3.039332 1.075161 1.824135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685791 -0.420980 0.193457 2 1 0 -3.267567 -1.316874 0.296540 3 1 0 -3.154726 0.490113 0.519430 4 6 0 -1.469982 -0.433432 -0.314719 5 1 0 -1.040759 -1.363773 -0.639805 6 6 0 -0.598955 0.786025 -0.489700 7 1 0 -0.213851 0.827355 -1.503473 8 1 0 -1.190143 1.680190 -0.322471 9 6 0 0.606162 0.802098 0.492571 10 1 0 1.193326 1.693083 0.298287 11 1 0 0.220998 0.871896 1.504614 12 6 0 1.483807 -0.417652 0.352520 13 1 0 1.077749 -1.331847 0.745318 14 6 0 2.667013 -0.430601 -0.227593 15 1 0 3.249370 -1.327884 -0.315348 16 1 0 3.112081 0.464989 -0.622313 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2298421 1.7101837 1.5888058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9027519531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691309678 A.U. after 11 cycles Convg = 0.8698D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437179 -0.002095898 0.000096906 2 1 -0.000168059 0.000012609 -0.000516288 3 1 0.000149082 -0.000021380 -0.000291040 4 6 0.000627210 0.001912704 0.001370880 5 1 0.000084703 0.000378236 -0.000537111 6 6 -0.001713021 0.000005062 0.000785133 7 1 0.000384112 0.000828994 -0.000775506 8 1 0.000356756 -0.000065633 0.000143377 9 6 0.000035909 -0.002336034 0.000710735 10 1 -0.000530727 -0.000209832 0.000008142 11 1 0.000347134 0.000458750 -0.000889851 12 6 0.002147838 0.000051110 -0.001183287 13 1 -0.000098800 0.000551277 -0.000684240 14 6 -0.002806541 -0.000260740 0.001493556 15 1 0.000191854 0.000575099 0.000177857 16 1 0.000555370 0.000215676 0.000090737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806541 RMS 0.000931535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002199413 RMS 0.000598710 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.65D-03 DEPred=-1.99D-03 R= 8.29D-01 SS= 1.41D+00 RLast= 5.81D-01 DXNew= 3.1156D+00 1.7431D+00 Trust test= 8.29D-01 RLast= 5.81D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00293 0.00326 0.00584 0.00668 Eigenvalues --- 0.01738 0.01873 0.02913 0.03162 0.03574 Eigenvalues --- 0.04876 0.04943 0.07432 0.08759 0.09237 Eigenvalues --- 0.12323 0.12941 0.14134 0.14815 0.15897 Eigenvalues --- 0.15989 0.15999 0.16042 0.16429 0.17047 Eigenvalues --- 0.19983 0.21742 0.27684 0.30605 0.31454 Eigenvalues --- 0.35083 0.35123 0.35237 0.35247 0.35762 Eigenvalues --- 0.36548 0.36805 0.36845 0.36969 0.37075 Eigenvalues --- 0.62785 0.63168 RFO step: Lambda=-4.79858922D-04 EMin= 1.95266904D-03 Quartic linear search produced a step of 0.09532. Iteration 1 RMS(Cart)= 0.09169284 RMS(Int)= 0.00222137 Iteration 2 RMS(Cart)= 0.00325863 RMS(Int)= 0.00009583 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00009581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 0.00013 0.00003 0.00026 0.00028 2.02830 R2 2.03200 -0.00032 -0.00003 -0.00062 -0.00065 2.03136 R3 2.49028 -0.00214 0.00064 -0.00253 -0.00188 2.48839 R4 2.03130 0.00054 -0.00028 0.00223 0.00195 2.03325 R5 2.85116 0.00030 -0.00008 0.00150 0.00142 2.85258 R6 2.05081 -0.00010 0.00015 -0.00030 -0.00015 2.05066 R7 2.05016 -0.00003 -0.00001 0.00028 0.00027 2.05042 R8 2.93816 0.00075 -0.00213 0.00025 -0.00188 2.93628 R9 2.04960 0.00024 0.00004 0.00095 0.00099 2.05059 R10 2.05055 -0.00013 0.00016 -0.00037 -0.00021 2.05034 R11 2.85196 0.00016 -0.00042 0.00114 0.00067 2.85263 R12 2.03084 0.00081 -0.00019 0.00274 0.00255 2.03339 R13 2.49034 -0.00220 0.00049 -0.00250 -0.00195 2.48838 R14 2.02823 -0.00003 0.00002 -0.00015 -0.00013 2.02810 R15 2.03176 -0.00010 0.00001 -0.00008 -0.00008 2.03168 A1 2.02840 0.00023 -0.00009 0.00123 0.00108 2.02948 A2 2.12857 -0.00033 0.00042 -0.00164 -0.00128 2.12729 A3 2.12617 0.00010 -0.00022 0.00053 0.00025 2.12642 A4 2.08657 0.00024 -0.00246 0.00006 -0.00240 2.08417 A5 2.01966 0.00085 -0.00195 0.00471 0.00276 2.02242 A6 1.92195 -0.00070 0.00202 -0.00469 -0.00267 1.91928 A7 1.91101 -0.00034 0.00030 0.00050 0.00077 1.91178 A8 1.96336 0.00074 -0.00132 0.00002 -0.00132 1.96203 A9 1.88176 0.00023 -0.00005 0.00311 0.00303 1.88479 A10 1.89096 -0.00012 -0.00008 -0.00215 -0.00222 1.88874 A11 1.89280 0.00019 -0.00084 0.00345 0.00264 1.89544 A12 1.89118 0.00041 -0.00082 0.00528 0.00445 1.89563 A13 1.89101 0.00006 -0.00015 -0.00156 -0.00158 1.88942 A14 1.96466 -0.00026 -0.00162 -0.00340 -0.00487 1.95979 A15 1.88219 0.00013 0.00022 0.00217 0.00223 1.88442 A16 1.90974 0.00006 0.00078 0.00209 0.00273 1.91247 A17 1.92299 -0.00037 0.00163 -0.00423 -0.00262 1.92037 A18 2.01959 0.00113 0.00070 0.00776 0.00855 2.02813 A19 2.08493 0.00057 0.00052 0.00351 0.00412 2.08905 A20 2.13101 -0.00073 0.00041 -0.00345 -0.00326 2.12775 A21 2.12362 0.00051 -0.00030 0.00290 0.00237 2.12599 A22 2.02835 0.00024 -0.00010 0.00132 0.00100 2.02935 A23 4.10622 0.00108 -0.00441 0.00476 0.00037 4.10659 A24 4.10452 0.00171 0.00123 0.01127 0.01266 4.11718 A25 3.13878 0.00079 0.00295 0.00986 0.01282 3.15161 A26 3.11886 0.00122 -0.00413 0.03916 0.03509 3.15394 D1 0.00181 -0.00014 -0.00154 0.00426 0.00277 0.00458 D2 -3.12897 0.00027 0.00479 -0.01030 -0.00546 -3.13444 D3 1.07407 0.00023 0.00032 0.00962 0.00990 1.08397 D4 2.95493 0.00015 0.00199 0.01362 0.01564 2.97057 D5 -1.44434 0.00013 0.00213 0.01723 0.01933 -1.42500 D6 -2.05715 -0.00009 0.00411 -0.01686 -0.01279 -2.06994 D7 -0.17629 -0.00017 0.00578 -0.01285 -0.00706 -0.18335 D8 1.70763 -0.00019 0.00592 -0.00925 -0.00336 1.70427 D9 0.87769 0.00001 0.00064 -0.00494 -0.00427 0.87342 D10 2.94384 -0.00033 0.00194 -0.00365 -0.00170 2.94214 D11 -1.23348 0.00016 0.00019 0.00108 0.00131 -1.23216 D12 3.12475 0.00001 0.01793 0.09936 0.11730 -3.04114 D13 -1.12072 0.00041 0.01766 0.10393 0.12149 -0.99923 D14 1.01031 -0.00018 0.01857 0.09528 0.11394 1.12425 D15 0.99592 0.00050 0.01628 0.10676 0.12305 1.11897 D16 3.03364 0.00090 0.01602 0.11133 0.12724 -3.12231 D17 -1.11852 0.00031 0.01692 0.10269 0.11969 -0.99883 D18 -1.04213 0.00019 0.01684 0.10238 0.11924 -0.92289 D19 0.99559 0.00060 0.01658 0.10695 0.12343 1.11902 D20 3.12661 0.00000 0.01748 0.09830 0.11588 -3.04069 D21 -1.28162 0.00050 0.00193 0.02855 0.03040 -1.25122 D22 2.89775 0.00011 0.00349 0.02265 0.02609 2.92384 D23 0.83122 0.00014 0.00181 0.02126 0.02327 0.85449 D24 -1.48440 0.00004 0.00481 0.01119 0.01617 -1.46823 D25 1.66197 -0.00015 0.00541 0.00208 0.00767 1.66964 D26 2.91556 -0.00015 0.00578 0.00805 0.01393 2.92948 D27 -0.22126 -0.00034 0.00638 -0.00106 0.00543 -0.21583 D28 1.02598 0.00022 0.00497 0.01564 0.02032 1.04630 D29 -2.11084 0.00003 0.00557 0.00652 0.01182 -2.09902 D30 -0.00960 0.00052 -0.00085 0.01366 0.01284 0.00324 D31 -3.12871 -0.00060 0.00388 -0.02927 -0.02540 3.12907 Item Value Threshold Converged? Maximum Force 0.002199 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.276430 0.001800 NO RMS Displacement 0.091385 0.001200 NO Predicted change in Energy=-2.839285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305168 4.320599 3.419599 2 1 0 0.415643 5.353616 3.149949 3 1 0 -0.310479 4.115621 4.276615 4 6 0 0.893123 3.357756 2.740478 5 1 0 1.506438 3.607690 1.892516 6 6 0 0.766397 1.885953 3.050930 7 1 0 1.749786 1.428364 3.084729 8 1 0 0.304030 1.758922 4.024267 9 6 0 -0.085614 1.128857 1.994895 10 1 0 -0.222103 0.105541 2.329096 11 1 0 -1.062593 1.598300 1.946468 12 6 0 0.558431 1.133432 0.629639 13 1 0 0.555367 2.073442 0.105996 14 6 0 1.093369 0.072398 0.062188 15 1 0 1.534499 0.113528 -0.915320 16 1 0 1.125072 -0.880574 0.558901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073330 0.000000 3 H 1.074948 1.824625 0.000000 4 C 1.316801 2.092633 2.093499 0.000000 5 H 2.069607 2.412309 3.040249 1.075947 0.000000 6 C 2.505226 3.486764 2.762859 1.509518 2.203171 7 H 3.250244 4.146299 3.589796 2.138909 2.496007 8 H 2.632074 3.701177 2.448537 2.133404 3.067261 9 C 3.517061 4.408401 3.765313 2.545941 2.947834 10 H 4.385650 5.350029 4.458855 3.462638 3.929822 11 H 3.384051 4.211406 3.511718 2.747901 3.261975 12 C 4.243354 4.917550 4.790500 3.084684 2.935221 13 H 4.011519 4.477133 4.723796 2.950260 2.539706 14 C 5.471808 6.155066 6.006650 4.243455 4.002376 15 H 6.164595 6.725829 6.810058 4.929628 4.482621 16 H 5.992332 6.788369 6.390945 4.772475 4.697710 6 7 8 9 10 6 C 0.000000 7 H 1.085165 0.000000 8 H 1.085037 1.755622 0.000000 9 C 1.553811 2.155490 2.160360 0.000000 10 H 2.160565 2.491824 2.425713 1.085124 0.000000 11 H 2.155872 3.038748 2.492128 1.084993 1.755322 12 C 2.544049 2.744773 3.461135 1.509549 2.133999 13 H 2.958432 3.273471 3.938900 2.207042 3.069082 14 C 3.511192 3.377170 4.377840 2.498291 2.621152 15 H 4.411645 4.216104 5.349850 3.482098 3.689438 16 H 3.740659 3.478688 4.432811 2.750573 2.433289 11 12 13 14 15 11 H 0.000000 12 C 2.139594 0.000000 13 H 2.496175 1.076024 0.000000 14 C 3.244543 1.316796 2.072568 0.000000 15 H 4.139960 2.092800 2.417240 1.073224 0.000000 16 H 3.585532 2.093396 3.042351 1.075121 1.824608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729977 -0.362444 0.195321 2 1 0 -3.342235 -1.234478 0.324680 3 1 0 -3.165663 0.573636 0.494398 4 6 0 -1.513849 -0.434330 -0.304509 5 1 0 -1.118594 -1.391253 -0.597317 6 6 0 -0.592217 0.745720 -0.496135 7 1 0 -0.187522 0.740155 -1.502998 8 1 0 -1.150065 1.666980 -0.364263 9 6 0 0.596037 0.738208 0.505028 10 1 0 1.157749 1.658544 0.382736 11 1 0 0.192054 0.723896 1.511906 12 6 0 1.511338 -0.444264 0.298336 13 1 0 1.123520 -1.402961 0.595533 14 6 0 2.727610 -0.358304 -0.198901 15 1 0 3.352388 -1.222145 -0.322346 16 1 0 3.144715 0.580106 -0.517173 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9749316 1.6544426 1.5535118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4864251446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691438221 A.U. after 11 cycles Convg = 0.4758D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124639 -0.000975581 0.000142580 2 1 0.000071874 0.000009090 -0.000056250 3 1 0.000095534 0.000028636 -0.000024500 4 6 0.000468980 0.000632714 -0.000586272 5 1 -0.000061643 0.000008482 -0.000015478 6 6 -0.000596091 0.000152183 0.001541522 7 1 0.000073739 0.000259876 0.000211712 8 1 0.000374409 0.000346484 0.000037492 9 6 0.001239129 0.000448392 0.000896175 10 1 0.000052190 0.000258811 -0.000582316 11 1 -0.000090541 -0.000136809 -0.000443550 12 6 -0.002472774 -0.001681455 -0.001312209 13 1 -0.000050205 -0.000311303 0.000131848 14 6 0.001849148 0.000941124 0.000741057 15 1 0.000556793 0.000150387 0.000065981 16 1 -0.001385903 -0.000131032 -0.000747791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472774 RMS 0.000746518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002571421 RMS 0.000550872 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.29D-04 DEPred=-2.84D-04 R= 4.53D-01 Trust test= 4.53D-01 RLast= 3.70D-01 DXMaxT set to 1.85D+00 ITU= 0 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00172 0.00305 0.00335 0.00587 0.00665 Eigenvalues --- 0.01732 0.02055 0.03080 0.03127 0.04817 Eigenvalues --- 0.04873 0.06037 0.07368 0.08817 0.09056 Eigenvalues --- 0.12479 0.12921 0.13997 0.14803 0.15866 Eigenvalues --- 0.15987 0.15996 0.16025 0.16050 0.17147 Eigenvalues --- 0.20700 0.21765 0.27624 0.30607 0.31460 Eigenvalues --- 0.35089 0.35138 0.35240 0.35259 0.35846 Eigenvalues --- 0.36559 0.36812 0.36848 0.36944 0.37105 Eigenvalues --- 0.61288 0.63110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.29261439D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66808 0.33192 Iteration 1 RMS(Cart)= 0.02751652 RMS(Int)= 0.00045584 Iteration 2 RMS(Cart)= 0.00055450 RMS(Int)= 0.00005218 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005218 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02830 0.00003 -0.00009 0.00027 0.00018 2.02848 R2 2.03136 -0.00008 0.00021 -0.00070 -0.00049 2.03087 R3 2.48839 -0.00068 0.00063 -0.00291 -0.00228 2.48611 R4 2.03325 -0.00002 -0.00065 0.00121 0.00057 2.03381 R5 2.85258 -0.00013 -0.00047 0.00018 -0.00029 2.85229 R6 2.05066 -0.00004 0.00005 -0.00016 -0.00011 2.05055 R7 2.05042 -0.00017 -0.00009 -0.00016 -0.00025 2.05018 R8 2.93628 0.00124 0.00062 0.00249 0.00312 2.93940 R9 2.05059 -0.00043 -0.00033 -0.00023 -0.00056 2.05003 R10 2.05034 0.00004 0.00007 0.00000 0.00007 2.05041 R11 2.85263 0.00034 -0.00022 0.00125 0.00105 2.85368 R12 2.03339 -0.00034 -0.00085 0.00090 0.00005 2.03345 R13 2.48838 -0.00036 0.00065 -0.00243 -0.00180 2.48659 R14 2.02810 0.00017 0.00004 0.00031 0.00035 2.02845 R15 2.03168 -0.00027 0.00003 -0.00071 -0.00069 2.03100 A1 2.02948 0.00005 -0.00036 0.00134 0.00098 2.03046 A2 2.12729 -0.00012 0.00043 -0.00195 -0.00153 2.12576 A3 2.12642 0.00007 -0.00008 0.00063 0.00055 2.12696 A4 2.08417 0.00045 0.00080 0.00646 0.00726 2.09143 A5 2.02242 0.00049 -0.00092 0.01022 0.00931 2.03173 A6 1.91928 -0.00017 0.00089 -0.00555 -0.00467 1.91461 A7 1.91178 -0.00002 -0.00026 0.00001 -0.00025 1.91153 A8 1.96203 -0.00042 0.00044 -0.00170 -0.00126 1.96077 A9 1.88479 -0.00009 -0.00101 0.00179 0.00077 1.88556 A10 1.88874 0.00026 0.00074 -0.00058 0.00015 1.88890 A11 1.89544 0.00045 -0.00088 0.00630 0.00542 1.90086 A12 1.89563 0.00010 -0.00148 0.00629 0.00486 1.90049 A13 1.88942 0.00014 0.00053 -0.00025 0.00025 1.88967 A14 1.95979 0.00131 0.00162 0.00044 0.00196 1.96175 A15 1.88442 -0.00002 -0.00074 0.00105 0.00031 1.88474 A16 1.91247 -0.00068 -0.00091 -0.00068 -0.00156 1.91091 A17 1.92037 -0.00088 0.00087 -0.00666 -0.00576 1.91461 A18 2.02813 -0.00054 -0.00284 -0.00075 -0.00361 2.02452 A19 2.08905 -0.00055 -0.00137 -0.00407 -0.00545 2.08359 A20 2.12775 0.00000 0.00108 -0.00256 -0.00153 2.12622 A21 2.12599 0.00002 -0.00079 0.00180 0.00095 2.12694 A22 2.02935 0.00001 -0.00033 0.00098 0.00059 2.02994 A23 4.10659 0.00094 -0.00012 0.01669 0.01657 4.12316 A24 4.11718 -0.00108 -0.00420 -0.00482 -0.00906 4.10812 A25 3.15161 -0.00002 -0.00426 0.00603 0.00175 3.15336 A26 3.15394 -0.00257 -0.01165 -0.03008 -0.04188 3.11206 D1 0.00458 -0.00004 -0.00092 0.00282 0.00186 0.00644 D2 -3.13444 -0.00003 0.00181 -0.00562 -0.00381 -3.13824 D3 1.08397 0.00015 -0.00329 0.01585 0.01257 1.09654 D4 2.97057 -0.00022 -0.00519 0.01317 0.00799 2.97856 D5 -1.42500 0.00007 -0.00642 0.01674 0.01033 -1.41467 D6 -2.06994 0.00020 0.00425 -0.00037 0.00388 -2.06607 D7 -0.18335 -0.00017 0.00234 -0.00305 -0.00070 -0.18405 D8 1.70427 0.00013 0.00111 0.00053 0.00164 1.70591 D9 0.87342 0.00007 0.00142 0.00359 0.00500 0.87842 D10 2.94214 -0.00014 0.00056 0.00244 0.00300 2.94514 D11 -1.23216 0.00014 -0.00044 0.00931 0.00887 -1.22330 D12 -3.04114 -0.00018 -0.03893 0.06661 0.02768 -3.01346 D13 -0.99923 -0.00007 -0.04032 0.07113 0.03083 -0.96840 D14 1.12425 -0.00024 -0.03782 0.06287 0.02502 1.14927 D15 1.11897 0.00012 -0.04084 0.07508 0.03424 1.15321 D16 -3.12231 0.00022 -0.04223 0.07960 0.03739 -3.08491 D17 -0.99883 0.00006 -0.03973 0.07134 0.03159 -0.96725 D18 -0.92289 -0.00017 -0.03958 0.06987 0.03029 -0.89260 D19 1.11902 -0.00006 -0.04097 0.07439 0.03345 1.15246 D20 -3.04069 -0.00023 -0.03846 0.06613 0.02764 -3.01305 D21 -1.25122 -0.00046 -0.01009 0.01477 0.00479 -1.24643 D22 2.92384 -0.00098 -0.00866 0.00699 -0.00158 2.92226 D23 0.85449 -0.00001 -0.00772 0.01014 0.00243 0.85692 D24 -1.46823 0.00047 -0.00537 0.06505 0.05955 -1.40868 D25 1.66964 0.00054 -0.00255 0.03813 0.03548 1.70512 D26 2.92948 0.00027 -0.00462 0.05622 0.05156 2.98104 D27 -0.21583 0.00034 -0.00180 0.02930 0.02749 -0.18834 D28 1.04630 0.00016 -0.00674 0.05199 0.04525 1.09155 D29 -2.09902 0.00023 -0.00392 0.02507 0.02118 -2.07784 D30 0.00324 -0.00069 -0.00426 0.01135 0.00738 0.01062 D31 3.12907 0.00175 0.00843 0.02908 0.03758 -3.11653 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.090495 0.001800 NO RMS Displacement 0.027584 0.001200 NO Predicted change in Energy=-1.495054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306542 4.311795 3.436920 2 1 0 0.398455 5.349689 3.178909 3 1 0 -0.290232 4.086555 4.301841 4 6 0 0.889942 3.367603 2.730569 5 1 0 1.482975 3.630532 1.871797 6 6 0 0.771008 1.894856 3.038877 7 1 0 1.757653 1.443462 3.053883 8 1 0 0.327081 1.764565 4.020190 9 6 0 -0.093848 1.139074 1.989936 10 1 0 -0.250590 0.121446 2.331574 11 1 0 -1.061735 1.626111 1.932633 12 6 0 0.547314 1.118391 0.622861 13 1 0 0.559892 2.055195 0.093586 14 6 0 1.104565 0.059783 0.074894 15 1 0 1.582387 0.104755 -0.885247 16 1 0 1.095125 -0.900368 0.557725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073425 0.000000 3 H 1.074691 1.825041 0.000000 4 C 1.315593 2.090749 2.092510 0.000000 5 H 2.073095 2.416656 3.042587 1.076248 0.000000 6 C 2.493143 3.477682 2.743146 1.509365 2.209421 7 H 3.237248 4.137833 3.568917 2.135363 2.501209 8 H 2.613237 3.683200 2.419099 2.132995 3.071403 9 C 3.510020 4.402875 3.751149 2.546119 2.950880 10 H 4.369349 5.336081 4.427822 3.463747 3.940853 11 H 3.368674 4.189319 3.501735 2.734692 3.239901 12 C 4.263183 4.945647 4.800664 3.101416 2.957390 13 H 4.041573 4.516522 4.749583 2.963954 2.548687 14 C 5.479020 6.173865 6.002285 4.247393 4.015259 15 H 6.165071 6.740059 6.802009 4.919328 4.476861 16 H 6.006519 6.813162 6.388037 4.793634 4.733526 6 7 8 9 10 6 C 0.000000 7 H 1.085104 0.000000 8 H 1.084907 1.755959 0.000000 9 C 1.555462 2.157010 2.165722 0.000000 10 H 2.165392 2.510477 2.425895 1.084827 0.000000 11 H 2.157533 3.039656 2.511150 1.085032 1.755314 12 C 2.547562 2.735043 3.465240 1.510103 2.133131 13 H 2.957197 3.251492 3.944222 2.205175 3.066733 14 C 3.501992 3.348950 4.367622 2.503687 2.633031 15 H 4.388798 4.164085 5.328610 3.485148 3.702434 16 H 3.751592 3.487590 4.436262 2.761197 2.449815 11 12 13 14 15 11 H 0.000000 12 C 2.135959 0.000000 13 H 2.489153 1.076053 0.000000 14 C 3.255370 1.315845 2.068499 0.000000 15 H 4.152874 2.091226 2.409944 1.073409 0.000000 16 H 3.595208 2.092781 3.039285 1.074758 1.824792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735235 -0.341817 0.190075 2 1 0 -3.360460 -1.200264 0.346293 3 1 0 -3.158851 0.610532 0.451881 4 6 0 -1.516103 -0.450708 -0.292258 5 1 0 -1.125612 -1.420866 -0.546465 6 6 0 -0.591248 0.722601 -0.507131 7 1 0 -0.178367 0.684038 -1.509874 8 1 0 -1.150037 1.647376 -0.409315 9 6 0 0.589764 0.737737 0.505017 10 1 0 1.141215 1.664522 0.387453 11 1 0 0.177895 0.717909 1.508643 12 6 0 1.525139 -0.432539 0.315444 13 1 0 1.144034 -1.393923 0.612752 14 6 0 2.729256 -0.349351 -0.208606 15 1 0 3.342660 -1.217435 -0.358190 16 1 0 3.158080 0.592574 -0.498420 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0830410 1.6477848 1.5519805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4736515073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691406481 A.U. after 11 cycles Convg = 0.3147D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290582 0.002065126 -0.000697826 2 1 0.000023194 0.000193833 0.000337979 3 1 0.000201382 0.000040430 0.000091923 4 6 -0.000721676 -0.001009820 0.000632162 5 1 -0.000300402 -0.000272313 0.000450693 6 6 0.001552178 -0.000793465 -0.001437483 7 1 -0.000098589 -0.000559142 0.000457366 8 1 -0.000046417 0.000185951 -0.000452702 9 6 -0.001796516 -0.000574120 -0.000933684 10 1 0.000248602 0.000103460 0.000032792 11 1 -0.000322807 -0.000286499 0.000567712 12 6 0.001907192 0.001927684 0.001021877 13 1 0.000257273 0.000105347 0.000349570 14 6 -0.001040223 -0.001078035 -0.000626839 15 1 -0.000614076 -0.000242452 -0.000330231 16 1 0.001041466 0.000194016 0.000536691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065126 RMS 0.000809137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002445501 RMS 0.000649736 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= 3.17D-05 DEPred=-1.50D-04 R=-2.12D-01 Trust test=-2.12D-01 RLast= 1.54D-01 DXMaxT set to 9.26D-01 ITU= -1 0 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00188 0.00318 0.00359 0.00603 0.00709 Eigenvalues --- 0.01734 0.02128 0.03048 0.03141 0.04823 Eigenvalues --- 0.04861 0.07200 0.07909 0.08803 0.09244 Eigenvalues --- 0.12829 0.13210 0.14243 0.15107 0.15910 Eigenvalues --- 0.15985 0.15995 0.16033 0.16251 0.17677 Eigenvalues --- 0.21717 0.22257 0.27479 0.30725 0.31669 Eigenvalues --- 0.35083 0.35148 0.35253 0.35269 0.35911 Eigenvalues --- 0.36599 0.36811 0.36851 0.36920 0.37149 Eigenvalues --- 0.61521 0.63387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.36279966D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38175 0.43436 0.18389 Iteration 1 RMS(Cart)= 0.03113093 RMS(Int)= 0.00029520 Iteration 2 RMS(Cart)= 0.00045617 RMS(Int)= 0.00002081 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02848 0.00011 -0.00016 0.00021 0.00005 2.02853 R2 2.03087 -0.00005 0.00042 -0.00034 0.00008 2.03095 R3 2.48611 0.00160 0.00176 -0.00051 0.00125 2.48736 R4 2.03381 -0.00059 -0.00071 -0.00019 -0.00090 2.03291 R5 2.85229 0.00068 -0.00008 0.00080 0.00071 2.85300 R6 2.05055 0.00015 0.00010 0.00003 0.00013 2.05068 R7 2.05018 -0.00041 0.00010 -0.00064 -0.00054 2.04964 R8 2.93940 -0.00031 -0.00158 0.00207 0.00048 2.93988 R9 2.05003 -0.00012 0.00017 -0.00055 -0.00038 2.04964 R10 2.05041 0.00013 -0.00001 0.00012 0.00011 2.05052 R11 2.85368 -0.00019 -0.00077 0.00057 -0.00021 2.85347 R12 2.03345 -0.00008 -0.00050 0.00001 -0.00049 2.03295 R13 2.48659 0.00079 0.00147 -0.00065 0.00083 2.48742 R14 2.02845 0.00001 -0.00019 0.00023 0.00004 2.02849 R15 2.03100 0.00006 0.00044 -0.00037 0.00006 2.03106 A1 2.03046 -0.00022 -0.00080 0.00008 -0.00072 2.02973 A2 2.12576 0.00040 0.00118 -0.00015 0.00103 2.12679 A3 2.12696 -0.00018 -0.00039 0.00007 -0.00031 2.12665 A4 2.09143 -0.00106 -0.00405 -0.00096 -0.00500 2.08643 A5 2.03173 -0.00133 -0.00626 -0.00037 -0.00663 2.02509 A6 1.91461 0.00042 0.00338 -0.00156 0.00183 1.91643 A7 1.91153 -0.00008 0.00001 -0.00059 -0.00058 1.91096 A8 1.96077 -0.00012 0.00102 -0.00108 -0.00005 1.96073 A9 1.88556 -0.00022 -0.00103 -0.00023 -0.00126 1.88430 A10 1.88890 0.00016 0.00031 0.00064 0.00096 1.88985 A11 1.90086 -0.00017 -0.00384 0.00288 -0.00096 1.89990 A12 1.90049 0.00017 -0.00383 0.00309 -0.00074 1.89975 A13 1.88967 0.00014 0.00014 0.00039 0.00057 1.89023 A14 1.96175 -0.00166 -0.00032 -0.00088 -0.00116 1.96059 A15 1.88474 -0.00012 -0.00060 0.00002 -0.00061 1.88413 A16 1.91091 0.00061 0.00046 -0.00032 0.00012 1.91103 A17 1.91461 0.00091 0.00404 -0.00222 0.00182 1.91643 A18 2.02452 0.00014 0.00066 0.00041 0.00109 2.02562 A19 2.08359 0.00053 0.00261 0.00028 0.00291 2.08650 A20 2.12622 0.00015 0.00154 -0.00083 0.00076 2.12698 A21 2.12694 -0.00003 -0.00102 0.00067 -0.00031 2.12663 A22 2.02994 -0.00010 -0.00055 0.00012 -0.00039 2.02955 A23 4.12316 -0.00238 -0.01031 -0.00133 -0.01163 4.11152 A24 4.10812 0.00067 0.00327 0.00069 0.00400 4.11212 A25 3.15336 -0.00013 -0.00344 0.00108 -0.00237 3.15099 A26 3.11206 0.00245 0.01944 0.00274 0.02222 3.13428 D1 0.00644 -0.00001 -0.00166 -0.00148 -0.00315 0.00330 D2 -3.13824 0.00002 0.00336 0.00132 0.00467 -3.13357 D3 1.09654 -0.00036 -0.00959 0.00395 -0.00564 1.09090 D4 2.97856 -0.00005 -0.00781 0.00308 -0.00474 2.97382 D5 -1.41467 0.00020 -0.00994 0.00637 -0.00357 -1.41824 D6 -2.06607 -0.00015 -0.00004 0.00668 0.00664 -2.05943 D7 -0.18405 0.00016 0.00173 0.00581 0.00754 -0.17651 D8 1.70591 0.00041 -0.00040 0.00910 0.00871 1.71462 D9 0.87842 0.00019 -0.00231 0.00665 0.00434 0.88276 D10 2.94514 0.00013 -0.00154 0.00509 0.00355 2.94869 D11 -1.22330 -0.00022 -0.00572 0.00763 0.00190 -1.22140 D12 -3.01346 0.00007 -0.03868 -0.00248 -0.04116 -3.05462 D13 -0.96840 0.00009 -0.04140 -0.00056 -0.04198 -1.01038 D14 1.14927 0.00026 -0.03642 -0.00364 -0.04004 1.10923 D15 1.15321 -0.00049 -0.04380 -0.00028 -0.04408 1.10914 D16 -3.08491 -0.00047 -0.04652 0.00165 -0.04489 -3.12981 D17 -0.96725 -0.00030 -0.04154 -0.00144 -0.04296 -1.01020 D18 -0.89260 -0.00023 -0.04065 -0.00194 -0.04259 -0.93518 D19 1.15246 -0.00021 -0.04337 -0.00001 -0.04340 1.10906 D20 -3.01305 -0.00003 -0.03840 -0.00309 -0.04147 -3.05452 D21 -1.24643 0.00054 -0.00855 0.01899 0.01041 -1.23602 D22 2.92226 0.00100 -0.00382 0.01588 0.01204 2.93429 D23 0.85692 0.00025 -0.00578 0.01737 0.01162 0.86854 D24 -1.40868 -0.00033 -0.03979 0.01376 -0.02598 -1.43466 D25 1.70512 -0.00014 -0.02334 0.02058 -0.00272 1.70240 D26 2.98104 -0.00045 -0.03444 0.01087 -0.02355 2.95749 D27 -0.18834 -0.00026 -0.01799 0.01768 -0.00030 -0.18864 D28 1.09155 -0.00020 -0.03171 0.01383 -0.01793 1.07362 D29 -2.07784 -0.00001 -0.01527 0.02065 0.00532 -2.07252 D30 0.01062 0.00047 -0.00692 -0.00079 -0.00775 0.00287 D31 -3.11653 -0.00169 -0.01856 0.00306 -0.01551 -3.13204 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.081541 0.001800 NO RMS Displacement 0.031087 0.001200 NO Predicted change in Energy=-1.217196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310403 4.320385 3.413114 2 1 0 0.422112 5.352349 3.139494 3 1 0 -0.299586 4.119675 4.274901 4 6 0 0.892432 3.354683 2.734007 5 1 0 1.501291 3.598331 1.881239 6 6 0 0.761565 1.885630 3.056618 7 1 0 1.745178 1.429048 3.097032 8 1 0 0.298315 1.768842 4.030356 9 6 0 -0.088025 1.121697 2.000749 10 1 0 -0.219485 0.097142 2.331530 11 1 0 -1.067740 1.585536 1.951402 12 6 0 0.552090 1.131474 0.633186 13 1 0 0.552006 2.075931 0.118083 14 6 0 1.099919 0.080151 0.061162 15 1 0 1.553077 0.135341 -0.910359 16 1 0 1.112980 -0.882772 0.538432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074731 1.824687 0.000000 4 C 1.316254 2.091959 2.092958 0.000000 5 H 2.070318 2.413382 3.040489 1.075772 0.000000 6 C 2.501733 3.484285 2.757030 1.509742 2.205007 7 H 3.243196 4.140604 3.578814 2.137062 2.498684 8 H 2.625168 3.694657 2.437972 2.132696 3.068043 9 C 3.519251 4.410828 3.768873 2.546604 2.945153 10 H 4.391627 5.355526 4.468096 3.465533 3.927105 11 H 3.393417 4.221386 3.522864 2.754020 3.264381 12 C 4.237401 4.910627 4.787148 3.077652 2.923012 13 H 3.994143 4.458780 4.709696 2.931579 2.515465 14 C 5.462464 6.142608 6.002664 4.231987 3.981378 15 H 6.144205 6.700565 6.796632 4.907344 4.448371 16 H 5.998398 6.791139 6.401643 4.777575 4.694060 6 7 8 9 10 6 C 0.000000 7 H 1.085171 0.000000 8 H 1.084623 1.754983 0.000000 9 C 1.555718 2.157994 2.165031 0.000000 10 H 2.164925 2.493966 2.438997 1.084624 0.000000 11 H 2.158220 3.041294 2.494345 1.085091 1.754808 12 C 2.546694 2.753643 3.465747 1.509991 2.132966 13 H 2.952138 3.273569 3.932499 2.205592 3.067597 14 C 3.513830 3.384139 4.387340 2.501605 2.625964 15 H 4.407597 4.215420 5.352889 3.484346 3.695034 16 H 3.758830 3.505798 4.459627 2.756571 2.439446 11 12 13 14 15 11 H 0.000000 12 C 2.137221 0.000000 13 H 2.495020 1.075793 0.000000 14 C 3.246219 1.316286 2.070407 0.000000 15 H 4.142635 2.092078 2.413654 1.073429 0.000000 16 H 3.583932 2.093028 3.040610 1.074792 1.824619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725627 -0.367554 0.194702 2 1 0 -3.334595 -1.241336 0.328719 3 1 0 -3.166945 0.569091 0.482768 4 6 0 -1.507895 -0.438633 -0.299870 5 1 0 -1.105349 -1.395238 -0.582977 6 6 0 -0.596246 0.748480 -0.497305 7 1 0 -0.196751 0.741455 -1.506240 8 1 0 -1.162066 1.664735 -0.367958 9 6 0 0.597558 0.749682 0.500236 10 1 0 1.162934 1.665942 0.368980 11 1 0 0.198481 0.744563 1.509262 12 6 0 1.509762 -0.437660 0.304851 13 1 0 1.113203 -1.392343 0.602596 14 6 0 2.722383 -0.368097 -0.202418 15 1 0 3.333281 -1.241122 -0.332344 16 1 0 3.158192 0.566948 -0.503978 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8990061 1.6596590 1.5558042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5123924837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691527660 A.U. after 11 cycles Convg = 0.2392D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019190 0.000198503 0.000091582 2 1 -0.000039576 -0.000000873 0.000016198 3 1 -0.000041120 0.000009683 0.000013874 4 6 -0.000004878 -0.000065930 -0.000114506 5 1 -0.000031175 -0.000029879 0.000060807 6 6 0.000074981 -0.000135737 -0.000211617 7 1 -0.000000495 -0.000110294 0.000061750 8 1 -0.000073497 -0.000001820 -0.000069045 9 6 0.000105768 0.000323623 0.000069695 10 1 0.000135522 0.000041885 0.000029504 11 1 -0.000099699 -0.000020797 0.000094907 12 6 -0.000187669 -0.000025029 0.000011194 13 1 0.000068790 -0.000055879 0.000104413 14 6 -0.000091858 -0.000154593 -0.000221953 15 1 0.000128207 0.000014993 0.000051861 16 1 0.000037510 0.000012144 0.000011336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323623 RMS 0.000100881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234131 RMS 0.000067963 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.21D-04 DEPred=-1.22D-04 R= 9.96D-01 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.5578D+00 4.2017D-01 Trust test= 9.96D-01 RLast= 1.40D-01 DXMaxT set to 9.26D-01 ITU= 1 -1 0 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00213 0.00318 0.00329 0.00608 0.00745 Eigenvalues --- 0.01738 0.02118 0.03132 0.03203 0.04837 Eigenvalues --- 0.04879 0.07351 0.08079 0.08910 0.09298 Eigenvalues --- 0.12841 0.13247 0.14177 0.15133 0.15918 Eigenvalues --- 0.15993 0.15999 0.16040 0.16430 0.17630 Eigenvalues --- 0.21779 0.22724 0.27633 0.30790 0.31616 Eigenvalues --- 0.35078 0.35151 0.35206 0.35256 0.35778 Eigenvalues --- 0.36610 0.36803 0.36861 0.36938 0.37173 Eigenvalues --- 0.62011 0.63314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-9.24258146D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79772 0.06344 0.08140 0.05745 Iteration 1 RMS(Cart)= 0.00170604 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02853 -0.00001 -0.00005 0.00003 -0.00003 2.02850 R2 2.03095 0.00003 0.00009 -0.00001 0.00008 2.03103 R3 2.48736 0.00023 0.00017 0.00021 0.00038 2.48774 R4 2.03291 -0.00007 -0.00001 -0.00026 -0.00027 2.03265 R5 2.85300 0.00009 -0.00019 0.00031 0.00012 2.85312 R6 2.05068 0.00005 0.00000 0.00012 0.00012 2.05079 R7 2.04964 -0.00003 0.00013 -0.00020 -0.00008 2.04956 R8 2.93988 -0.00022 -0.00042 -0.00025 -0.00068 2.93920 R9 2.04964 -0.00005 0.00010 -0.00022 -0.00013 2.04952 R10 2.05052 0.00008 -0.00002 0.00021 0.00019 2.05072 R11 2.85347 0.00002 -0.00014 0.00004 -0.00010 2.85337 R12 2.03295 -0.00010 -0.00005 -0.00026 -0.00032 2.03263 R13 2.48742 0.00020 0.00019 0.00011 0.00030 2.48772 R14 2.02849 0.00001 -0.00005 0.00007 0.00002 2.02851 R15 2.03106 -0.00001 0.00009 -0.00010 -0.00001 2.03105 A1 2.02973 -0.00004 -0.00005 -0.00016 -0.00021 2.02952 A2 2.12679 0.00004 0.00008 0.00022 0.00030 2.12709 A3 2.12665 0.00000 -0.00003 -0.00005 -0.00007 2.12658 A4 2.08643 -0.00002 0.00014 -0.00026 -0.00012 2.08631 A5 2.02509 -0.00005 -0.00011 -0.00013 -0.00024 2.02485 A6 1.91643 0.00007 0.00043 0.00093 0.00136 1.91780 A7 1.91096 -0.00002 0.00011 -0.00070 -0.00059 1.91036 A8 1.96073 0.00005 0.00026 -0.00004 0.00022 1.96095 A9 1.88430 0.00001 -0.00003 -0.00015 -0.00017 1.88413 A10 1.88985 -0.00004 -0.00009 0.00045 0.00036 1.89021 A11 1.89990 -0.00007 -0.00071 -0.00049 -0.00120 1.89870 A12 1.89975 -0.00008 -0.00078 -0.00045 -0.00123 1.89852 A13 1.89023 -0.00007 -0.00006 0.00026 0.00020 1.89043 A14 1.96059 0.00012 0.00024 0.00018 0.00042 1.96101 A15 1.88413 0.00003 -0.00005 0.00007 0.00003 1.88416 A16 1.91103 -0.00006 0.00004 -0.00079 -0.00074 1.91029 A17 1.91643 0.00005 0.00058 0.00072 0.00130 1.91774 A18 2.02562 -0.00010 -0.00021 -0.00033 -0.00054 2.02507 A19 2.08650 -0.00005 -0.00007 -0.00020 -0.00027 2.08623 A20 2.12698 0.00002 0.00025 -0.00005 0.00020 2.12718 A21 2.12663 0.00000 -0.00021 0.00010 -0.00010 2.12653 A22 2.02955 -0.00001 -0.00006 -0.00003 -0.00008 2.02947 A23 4.11152 -0.00008 0.00003 -0.00040 -0.00036 4.11116 A24 4.11212 -0.00014 -0.00028 -0.00052 -0.00081 4.11130 A25 3.15099 -0.00004 -0.00050 0.00003 -0.00047 3.15052 A26 3.13428 -0.00005 -0.00069 -0.00137 -0.00207 3.13221 D1 0.00330 0.00002 0.00022 0.00127 0.00149 0.00478 D2 -3.13357 -0.00002 -0.00010 -0.00071 -0.00082 -3.13439 D3 1.09090 0.00002 -0.00117 0.00573 0.00456 1.09546 D4 2.97382 0.00004 -0.00105 0.00499 0.00394 2.97776 D5 -1.41824 -0.00005 -0.00182 0.00407 0.00225 -1.41599 D6 -2.05943 0.00001 -0.00115 0.00283 0.00168 -2.05774 D7 -0.17651 0.00003 -0.00102 0.00209 0.00106 -0.17544 D8 1.71462 -0.00006 -0.00180 0.00117 -0.00063 1.71399 D9 0.88276 0.00000 -0.00133 0.00296 0.00163 0.88439 D10 2.94869 0.00005 -0.00104 0.00292 0.00188 2.95057 D11 -1.22140 -0.00003 -0.00169 0.00178 0.00009 -1.22131 D12 -3.05462 0.00004 -0.00226 0.00162 -0.00064 -3.05526 D13 -1.01038 -0.00001 -0.00277 0.00160 -0.00116 -1.01154 D14 1.10923 0.00009 -0.00192 0.00280 0.00088 1.11010 D15 1.10914 -0.00005 -0.00291 0.00017 -0.00274 1.10640 D16 -3.12981 -0.00009 -0.00342 0.00015 -0.00326 -3.13307 D17 -1.01020 0.00000 -0.00257 0.00136 -0.00122 -1.01142 D18 -0.93518 -0.00001 -0.00244 0.00037 -0.00207 -0.93726 D19 1.10906 -0.00005 -0.00295 0.00035 -0.00260 1.10646 D20 -3.05452 0.00004 -0.00211 0.00155 -0.00056 -3.05508 D21 -1.23602 0.00000 -0.00452 0.00883 0.00431 -1.23171 D22 2.93429 0.00006 -0.00371 0.00982 0.00611 2.94040 D23 0.86854 0.00003 -0.00403 0.00978 0.00574 0.87427 D24 -1.43466 -0.00001 -0.00394 0.01352 0.00957 -1.42509 D25 1.70240 -0.00007 -0.00482 0.00623 0.00141 1.70380 D26 2.95749 0.00009 -0.00320 0.01448 0.01128 2.96878 D27 -0.18864 0.00002 -0.00407 0.00720 0.00312 -0.18552 D28 1.07362 0.00005 -0.00382 0.01561 0.01181 1.08543 D29 -2.07252 -0.00001 -0.00470 0.00833 0.00365 -2.06886 D30 0.00287 -0.00001 -0.00019 0.00222 0.00201 0.00488 D31 -3.13204 -0.00003 -0.00062 -0.00224 -0.00287 -3.13491 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006650 0.001800 NO RMS Displacement 0.001706 0.001200 NO Predicted change in Energy=-2.446506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310512 4.321073 3.413707 2 1 0 0.421008 5.353067 3.139761 3 1 0 -0.299687 4.120105 4.275336 4 6 0 0.892093 3.355294 2.733931 5 1 0 1.500460 3.599149 1.881048 6 6 0 0.761933 1.886029 3.056170 7 1 0 1.745274 1.428837 3.097973 8 1 0 0.297390 1.769384 4.029263 9 6 0 -0.087461 1.121939 2.000784 10 1 0 -0.216982 0.097434 2.332264 11 1 0 -1.067983 1.584426 1.952562 12 6 0 0.552217 1.130834 0.633068 13 1 0 0.555525 2.076028 0.119684 14 6 0 1.097983 0.079015 0.059614 15 1 0 1.554220 0.135079 -0.910424 16 1 0 1.110030 -0.884250 0.536205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073437 0.000000 3 H 1.074773 1.824590 0.000000 4 C 1.316457 2.092299 2.093134 0.000000 5 H 2.070312 2.413670 3.040484 1.075632 0.000000 6 C 2.502209 3.484763 2.757626 1.509808 2.204793 7 H 3.243957 4.141860 3.579243 2.138149 2.500219 8 H 2.624919 3.694494 2.437816 2.132293 3.067613 9 C 3.519828 4.411151 3.769301 2.546548 2.944894 10 H 4.391685 5.355442 4.468138 3.464829 3.926221 11 H 3.394764 4.222462 3.523524 2.754706 3.265137 12 C 4.238867 4.912023 4.788278 3.078533 2.923901 13 H 3.993850 4.458468 4.709467 2.929860 2.513006 14 C 5.464897 6.145016 6.004682 4.234190 3.983836 15 H 6.145524 6.701908 6.797759 4.908108 4.449157 16 H 6.001219 6.793922 6.404060 4.780296 4.697010 6 7 8 9 10 6 C 0.000000 7 H 1.085233 0.000000 8 H 1.084582 1.754891 0.000000 9 C 1.555360 2.157992 2.163798 0.000000 10 H 2.163651 2.491865 2.437170 1.084558 0.000000 11 H 2.158126 3.041478 2.492216 1.085192 1.754857 12 C 2.546708 2.754623 3.465087 1.509939 2.132335 13 H 2.949856 3.271782 3.930073 2.205052 3.067102 14 C 3.515334 3.387127 4.388212 2.502221 2.625721 15 H 4.407654 4.216344 5.352671 3.484846 3.695078 16 H 3.761096 3.509496 4.461346 2.757494 2.439363 11 12 13 14 15 11 H 0.000000 12 C 2.138191 0.000000 13 H 2.497377 1.075624 0.000000 14 C 3.246679 1.316447 2.070249 0.000000 15 H 4.144062 2.092345 2.413670 1.073439 0.000000 16 H 3.583877 2.093108 3.040430 1.074785 1.824575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726613 -0.367300 0.194681 2 1 0 -3.335543 -1.240900 0.329942 3 1 0 -3.167536 0.569472 0.483094 4 6 0 -1.508500 -0.438715 -0.299445 5 1 0 -1.106193 -1.395377 -0.582162 6 6 0 -0.596327 0.747980 -0.497479 7 1 0 -0.197400 0.742470 -1.506715 8 1 0 -1.161854 1.664142 -0.366543 9 6 0 0.597433 0.749371 0.499555 10 1 0 1.162531 1.665433 0.366282 11 1 0 0.198746 0.746098 1.508851 12 6 0 1.510257 -0.437445 0.304267 13 1 0 1.112255 -1.392461 0.598382 14 6 0 2.723950 -0.367971 -0.200860 15 1 0 3.333381 -1.241526 -0.334152 16 1 0 3.160416 0.567126 -0.501286 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9084222 1.6585721 1.5547888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4950647997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691529538 A.U. after 8 cycles Convg = 0.9774D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086667 -0.000086782 -0.000079659 2 1 0.000040447 -0.000008337 0.000016717 3 1 0.000029249 0.000006640 0.000032454 4 6 0.000061317 0.000073109 0.000058844 5 1 0.000022307 0.000024280 -0.000029721 6 6 -0.000072838 0.000012859 -0.000027019 7 1 -0.000007091 0.000030771 -0.000012280 8 1 -0.000021769 -0.000009780 0.000022446 9 6 0.000065061 -0.000028374 0.000003384 10 1 0.000006176 -0.000037107 0.000027592 11 1 0.000006918 -0.000015660 -0.000007320 12 6 -0.000039445 -0.000017681 -0.000064523 13 1 0.000012729 0.000039512 -0.000027047 14 6 0.000104003 0.000035169 0.000133258 15 1 -0.000051808 0.000008167 -0.000011739 16 1 -0.000068591 -0.000026785 -0.000035386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133258 RMS 0.000046485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085389 RMS 0.000029822 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.88D-06 DEPred=-2.45D-06 R= 7.68D-01 SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.5578D+00 7.2717D-02 Trust test= 7.68D-01 RLast= 2.42D-02 DXMaxT set to 9.26D-01 ITU= 1 1 -1 0 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00175 0.00280 0.00337 0.00618 0.00940 Eigenvalues --- 0.01738 0.02207 0.03129 0.03327 0.04847 Eigenvalues --- 0.04915 0.07462 0.08109 0.08913 0.09347 Eigenvalues --- 0.12938 0.13250 0.14499 0.15136 0.15916 Eigenvalues --- 0.15993 0.15996 0.16033 0.17155 0.17905 Eigenvalues --- 0.21572 0.22597 0.27644 0.30880 0.31577 Eigenvalues --- 0.35102 0.35149 0.35255 0.35348 0.36338 Eigenvalues --- 0.36617 0.36849 0.36870 0.36933 0.37204 Eigenvalues --- 0.62932 0.64158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.84005468D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96918 0.12960 -0.03552 -0.04659 -0.01667 Iteration 1 RMS(Cart)= 0.00399649 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02850 -0.00001 0.00002 -0.00004 -0.00002 2.02848 R2 2.03103 0.00001 -0.00004 0.00007 0.00003 2.03106 R3 2.48774 -0.00008 -0.00006 0.00003 -0.00003 2.48771 R4 2.03265 0.00004 -0.00001 0.00007 0.00006 2.03271 R5 2.85312 0.00002 0.00007 0.00011 0.00018 2.85331 R6 2.05079 -0.00002 0.00000 -0.00001 -0.00001 2.05078 R7 2.04956 0.00003 -0.00006 0.00010 0.00004 2.04960 R8 2.93920 -0.00001 0.00023 -0.00042 -0.00019 2.93902 R9 2.04952 0.00004 -0.00005 0.00011 0.00006 2.04958 R10 2.05072 -0.00001 0.00001 0.00003 0.00004 2.05076 R11 2.85337 -0.00001 0.00006 -0.00004 0.00001 2.85338 R12 2.03263 0.00005 0.00001 0.00005 0.00006 2.03269 R13 2.48772 -0.00006 -0.00007 0.00004 -0.00003 2.48770 R14 2.02851 -0.00001 0.00002 -0.00004 -0.00001 2.02849 R15 2.03105 0.00001 -0.00004 0.00004 0.00000 2.03105 A1 2.02952 0.00000 0.00001 -0.00004 -0.00003 2.02949 A2 2.12709 -0.00002 -0.00003 -0.00004 -0.00007 2.12702 A3 2.12658 0.00002 0.00001 0.00008 0.00009 2.12667 A4 2.08631 0.00001 -0.00007 0.00019 0.00012 2.08643 A5 2.02485 0.00004 -0.00001 0.00032 0.00030 2.02515 A6 1.91780 -0.00005 -0.00020 0.00026 0.00006 1.91785 A7 1.91036 -0.00001 -0.00004 -0.00018 -0.00022 1.91014 A8 1.96095 0.00009 -0.00011 0.00061 0.00050 1.96145 A9 1.88413 0.00002 -0.00002 0.00006 0.00004 1.88417 A10 1.89021 -0.00002 0.00006 -0.00001 0.00005 1.89026 A11 1.89870 -0.00002 0.00033 -0.00077 -0.00044 1.89826 A12 1.89852 -0.00001 0.00035 -0.00066 -0.00031 1.89821 A13 1.89043 -0.00002 0.00004 -0.00013 -0.00009 1.89034 A14 1.96101 0.00005 -0.00008 0.00051 0.00044 1.96144 A15 1.88416 0.00001 0.00000 0.00003 0.00002 1.88418 A16 1.91029 -0.00001 -0.00002 -0.00020 -0.00023 1.91006 A17 1.91774 -0.00003 -0.00027 0.00042 0.00015 1.91789 A18 2.02507 0.00004 0.00004 0.00013 0.00017 2.02524 A19 2.08623 0.00002 0.00002 0.00008 0.00011 2.08634 A20 2.12718 -0.00003 -0.00008 -0.00011 -0.00019 2.12699 A21 2.12653 0.00002 0.00007 0.00008 0.00015 2.12668 A22 2.02947 0.00001 0.00002 0.00002 0.00004 2.02951 A23 4.11116 0.00005 -0.00008 0.00050 0.00042 4.11158 A24 4.11130 0.00007 0.00006 0.00021 0.00028 4.11158 A25 3.15052 0.00004 0.00011 -0.00049 -0.00038 3.15014 A26 3.13221 -0.00001 0.00019 0.00042 0.00062 3.13283 D1 0.00478 -0.00001 -0.00019 -0.00055 -0.00074 0.00404 D2 -3.13439 0.00005 0.00015 0.00085 0.00100 -3.13339 D3 1.09546 0.00000 0.00026 -0.00082 -0.00056 1.09490 D4 2.97776 0.00000 0.00018 -0.00107 -0.00090 2.97686 D5 -1.41599 -0.00003 0.00055 -0.00216 -0.00160 -1.41759 D6 -2.05774 0.00002 0.00064 0.00137 0.00201 -2.05574 D7 -0.17544 0.00002 0.00055 0.00112 0.00167 -0.17377 D8 1.71399 -0.00001 0.00093 0.00004 0.00096 1.71496 D9 0.88439 0.00000 0.00062 0.00029 0.00092 0.88531 D10 2.95057 -0.00002 0.00045 0.00041 0.00086 2.95143 D11 -1.22131 0.00001 0.00077 -0.00029 0.00048 -1.22083 D12 -3.05526 -0.00001 -0.00034 0.00103 0.00069 -3.05456 D13 -1.01154 -0.00001 -0.00013 0.00064 0.00050 -1.01104 D14 1.11010 -0.00003 -0.00050 0.00141 0.00091 1.11102 D15 1.10640 0.00002 -0.00005 0.00032 0.00027 1.10667 D16 -3.13307 0.00001 0.00015 -0.00007 0.00008 -3.13299 D17 -1.01142 -0.00001 -0.00021 0.00069 0.00049 -1.01094 D18 -0.93726 0.00002 -0.00024 0.00068 0.00044 -0.93682 D19 1.10646 0.00001 -0.00003 0.00029 0.00025 1.10671 D20 -3.05508 0.00000 -0.00040 0.00105 0.00066 -3.05443 D21 -1.23171 0.00003 0.00171 0.00489 0.00659 -1.22511 D22 2.94040 0.00000 0.00134 0.00552 0.00686 2.94726 D23 0.87427 0.00001 0.00151 0.00535 0.00688 0.88115 D24 -1.42509 -0.00003 0.00118 0.00198 0.00316 -1.42193 D25 1.70380 0.00002 0.00206 0.00518 0.00725 1.71105 D26 2.96878 -0.00001 0.00082 0.00297 0.00379 2.97257 D27 -0.18552 0.00004 0.00170 0.00617 0.00788 -0.17764 D28 1.08543 0.00000 0.00107 0.00371 0.00476 1.09019 D29 -2.06886 0.00005 0.00195 0.00691 0.00885 -2.06002 D30 0.00488 -0.00001 -0.00015 -0.00101 -0.00115 0.00373 D31 -3.13491 0.00005 0.00051 0.00112 0.00163 -3.13328 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016744 0.001800 NO RMS Displacement 0.003996 0.001200 NO Predicted change in Energy=-6.723655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308341 4.321742 3.414773 2 1 0 0.418255 5.354099 3.142004 3 1 0 -0.300999 4.119543 4.276746 4 6 0 0.891096 3.357191 2.734291 5 1 0 1.499304 3.602314 1.881621 6 6 0 0.762641 1.887596 3.056167 7 1 0 1.746547 1.431731 3.098991 8 1 0 0.297219 1.770371 4.028791 9 6 0 -0.084876 1.121990 2.000517 10 1 0 -0.213391 0.097575 2.332771 11 1 0 -1.065921 1.583311 1.951319 12 6 0 0.555707 1.130177 0.633211 13 1 0 0.564253 2.076250 0.121446 14 6 0 1.095739 0.076310 0.058125 15 1 0 1.551450 0.131410 -0.912208 16 1 0 1.101169 -0.888166 0.532382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073427 0.000000 3 H 1.074792 1.824580 0.000000 4 C 1.316442 2.092236 2.093188 0.000000 5 H 2.070392 2.413708 3.040598 1.075662 0.000000 6 C 2.502010 3.484626 2.757305 1.509905 2.205105 7 H 3.243504 4.141399 3.578252 2.138270 2.500909 8 H 2.624240 3.693798 2.436792 2.132233 3.067794 9 C 3.520391 4.412129 3.770047 2.546972 2.945465 10 H 4.391642 5.355827 4.467990 3.464997 3.926837 11 H 3.395482 4.223666 3.524938 2.754925 3.265212 12 C 4.240797 4.914718 4.790156 3.080035 2.925810 13 H 3.994212 4.459751 4.710650 2.928241 2.510260 14 C 5.469074 6.150151 6.007943 4.238859 3.990076 15 H 6.150363 6.707999 6.801619 4.913114 4.455937 16 H 6.006654 6.800175 6.408080 4.787023 4.705674 6 7 8 9 10 6 C 0.000000 7 H 1.085227 0.000000 8 H 1.084600 1.754924 0.000000 9 C 1.555261 2.157938 2.163399 0.000000 10 H 2.163357 2.491670 2.436279 1.084589 0.000000 11 H 2.157990 3.041398 2.491793 1.085213 1.754914 12 C 2.547002 2.754833 3.465058 1.509946 2.132200 13 H 2.947463 3.267873 3.928386 2.205195 3.067546 14 C 3.518518 3.392283 4.390179 2.502036 2.624555 15 H 4.410716 4.221210 5.354696 3.484649 3.694009 16 H 3.766822 3.519363 4.465315 2.757327 2.437448 11 12 13 14 15 11 H 0.000000 12 C 2.138321 0.000000 13 H 2.499779 1.075654 0.000000 14 C 3.244690 1.316432 2.070325 0.000000 15 H 4.142275 2.092215 2.413587 1.073432 0.000000 16 H 3.580205 2.093180 3.040544 1.074785 1.824590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727976 -0.366163 0.195895 2 1 0 -3.338044 -1.239048 0.330557 3 1 0 -3.168103 0.571113 0.483957 4 6 0 -1.510194 -0.438858 -0.298816 5 1 0 -1.109012 -1.395882 -0.582024 6 6 0 -0.597315 0.747354 -0.497226 7 1 0 -0.199858 0.742420 -1.507038 8 1 0 -1.162138 1.663744 -0.364700 9 6 0 0.597768 0.747962 0.498069 10 1 0 1.162447 1.664278 0.364518 11 1 0 0.200400 0.744033 1.507907 12 6 0 1.510910 -0.438290 0.300806 13 1 0 1.111508 -1.394638 0.588743 14 6 0 2.726859 -0.366465 -0.198496 15 1 0 3.337152 -1.239374 -0.332019 16 1 0 3.165330 0.570111 -0.491295 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9351249 1.6564801 1.5528214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4681738386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530227 A.U. after 9 cycles Convg = 0.3544D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025635 -0.000022673 -0.000008561 2 1 -0.000006921 0.000001648 -0.000012609 3 1 -0.000000463 -0.000003173 -0.000015527 4 6 0.000024339 -0.000022437 0.000070147 5 1 -0.000002534 0.000015773 -0.000012308 6 6 -0.000062292 0.000032806 -0.000020966 7 1 0.000004960 0.000034574 -0.000006135 8 1 0.000017144 0.000000146 0.000027967 9 6 0.000074915 -0.000025815 -0.000006900 10 1 -0.000026290 -0.000021105 0.000003673 11 1 0.000009372 -0.000008059 -0.000032412 12 6 -0.000052190 -0.000021462 0.000019228 13 1 0.000016575 0.000016272 -0.000010152 14 6 -0.000059947 0.000007114 -0.000015765 15 1 0.000027201 0.000007944 0.000013153 16 1 0.000010495 0.000008449 0.000007167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074915 RMS 0.000026550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044039 RMS 0.000015979 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -6.89D-07 DEPred=-6.72D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.00D-02 DXMaxT set to 9.26D-01 ITU= 0 1 1 -1 0 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00130 0.00263 0.00339 0.00618 0.01127 Eigenvalues --- 0.01768 0.02283 0.03125 0.03528 0.04846 Eigenvalues --- 0.05041 0.07431 0.08223 0.08969 0.09478 Eigenvalues --- 0.12959 0.13323 0.14487 0.15150 0.15963 Eigenvalues --- 0.15993 0.16010 0.16040 0.17062 0.17796 Eigenvalues --- 0.21019 0.22593 0.27675 0.31456 0.31576 Eigenvalues --- 0.35092 0.35146 0.35255 0.35380 0.36390 Eigenvalues --- 0.36619 0.36854 0.36866 0.36988 0.37222 Eigenvalues --- 0.62917 0.64206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.63208695D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96304 0.05826 -0.01252 -0.00061 -0.00816 Iteration 1 RMS(Cart)= 0.00128102 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R2 2.03106 -0.00001 0.00000 -0.00002 -0.00003 2.03104 R3 2.48771 -0.00004 0.00000 -0.00006 -0.00006 2.48766 R4 2.03271 0.00001 -0.00001 0.00004 0.00003 2.03273 R5 2.85331 -0.00003 0.00000 -0.00005 -0.00005 2.85326 R6 2.05078 -0.00001 0.00000 -0.00003 -0.00002 2.05076 R7 2.04960 0.00002 -0.00001 0.00005 0.00004 2.04964 R8 2.93902 0.00003 0.00002 -0.00001 0.00002 2.93903 R9 2.04958 0.00002 -0.00001 0.00008 0.00006 2.04964 R10 2.05076 -0.00001 0.00000 -0.00001 -0.00001 2.05075 R11 2.85338 -0.00004 0.00000 -0.00011 -0.00011 2.85328 R12 2.03269 0.00002 -0.00001 0.00006 0.00004 2.03274 R13 2.48770 -0.00003 0.00000 -0.00004 -0.00004 2.48766 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02850 R15 2.03105 0.00000 -0.00001 -0.00001 -0.00002 2.03103 A1 2.02949 0.00001 0.00000 0.00003 0.00003 2.02952 A2 2.12702 0.00000 0.00001 -0.00004 -0.00004 2.12698 A3 2.12667 0.00000 0.00000 0.00001 0.00001 2.12668 A4 2.08643 -0.00002 0.00001 -0.00019 -0.00018 2.08624 A5 2.02515 0.00001 0.00000 0.00004 0.00005 2.02520 A6 1.91785 -0.00004 0.00000 -0.00032 -0.00031 1.91754 A7 1.91014 -0.00001 -0.00001 0.00004 0.00003 1.91017 A8 1.96145 0.00003 -0.00002 0.00018 0.00016 1.96161 A9 1.88417 0.00000 -0.00001 -0.00006 -0.00007 1.88410 A10 1.89026 0.00001 0.00002 0.00003 0.00004 1.89030 A11 1.89826 0.00001 0.00003 0.00013 0.00015 1.89841 A12 1.89821 0.00001 0.00002 0.00017 0.00019 1.89840 A13 1.89034 0.00001 0.00001 -0.00004 -0.00003 1.89031 A14 1.96144 0.00002 0.00000 0.00014 0.00014 1.96159 A15 1.88418 -0.00001 0.00000 -0.00008 -0.00008 1.88410 A16 1.91006 0.00000 -0.00002 0.00014 0.00012 1.91018 A17 1.91789 -0.00004 -0.00001 -0.00033 -0.00034 1.91755 A18 2.02524 0.00001 -0.00004 0.00009 0.00005 2.02529 A19 2.08634 -0.00001 -0.00003 -0.00004 -0.00007 2.08627 A20 2.12699 0.00000 0.00001 -0.00004 -0.00003 2.12696 A21 2.12668 0.00000 0.00000 0.00001 0.00001 2.12669 A22 2.02951 0.00000 0.00000 0.00003 0.00003 2.02953 A23 4.11158 -0.00001 0.00001 -0.00015 -0.00014 4.11144 A24 4.11158 0.00000 -0.00007 0.00005 -0.00002 4.11156 A25 3.15014 0.00003 0.00000 0.00055 0.00055 3.15068 A26 3.13283 0.00000 -0.00021 0.00000 -0.00021 3.13261 D1 0.00404 0.00000 0.00005 -0.00011 -0.00006 0.00398 D2 -3.13339 0.00001 -0.00004 -0.00024 -0.00028 -3.13367 D3 1.09490 0.00000 0.00017 -0.00040 -0.00022 1.09468 D4 2.97686 0.00000 0.00014 -0.00032 -0.00018 2.97669 D5 -1.41759 0.00001 0.00016 -0.00008 0.00008 -1.41751 D6 -2.05574 -0.00001 0.00005 -0.00096 -0.00091 -2.05665 D7 -0.17377 -0.00002 0.00002 -0.00089 -0.00087 -0.17464 D8 1.71496 0.00000 0.00004 -0.00065 -0.00061 1.71435 D9 0.88531 0.00001 0.00008 -0.00045 -0.00037 0.88494 D10 2.95143 -0.00002 0.00006 -0.00069 -0.00063 2.95080 D11 -1.22083 0.00000 0.00007 -0.00038 -0.00031 -1.22114 D12 -3.05456 -0.00001 -0.00017 0.00033 0.00016 -3.05441 D13 -1.01104 0.00000 -0.00016 0.00030 0.00014 -1.01089 D14 1.11102 -0.00003 -0.00016 -0.00005 -0.00021 1.11080 D15 1.10667 0.00002 -0.00018 0.00060 0.00042 1.10709 D16 -3.13299 0.00002 -0.00016 0.00057 0.00041 -3.13258 D17 -1.01094 -0.00001 -0.00016 0.00022 0.00005 -1.01088 D18 -0.93682 0.00001 -0.00019 0.00059 0.00040 -0.93642 D19 1.10671 0.00001 -0.00017 0.00056 0.00038 1.10709 D20 -3.05443 -0.00001 -0.00017 0.00021 0.00003 -3.05439 D21 -1.22511 0.00002 -0.00002 0.00264 0.00261 -1.22250 D22 2.94726 -0.00001 -0.00003 0.00223 0.00220 2.94946 D23 0.88115 0.00002 -0.00001 0.00245 0.00244 0.88359 D24 -1.42193 0.00001 0.00034 0.00304 0.00339 -1.41854 D25 1.71105 0.00000 0.00003 0.00195 0.00198 1.71303 D26 2.97257 0.00000 0.00031 0.00280 0.00312 2.97568 D27 -0.17764 -0.00001 0.00000 0.00171 0.00171 -0.17593 D28 1.09019 0.00001 0.00029 0.00310 0.00339 1.09357 D29 -2.06002 0.00000 -0.00003 0.00200 0.00197 -2.05804 D30 0.00373 0.00000 0.00008 0.00038 0.00046 0.00419 D31 -3.13328 -0.00001 0.00005 -0.00048 -0.00043 -3.13371 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005239 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-1.251152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307588 4.321821 3.414440 2 1 0 0.417127 5.354127 3.141311 3 1 0 -0.302370 4.119610 4.275956 4 6 0 0.891327 3.357356 2.734738 5 1 0 1.499891 3.602682 1.882362 6 6 0 0.763075 1.887756 3.056539 7 1 0 1.747183 1.432358 3.099403 8 1 0 0.297774 1.770393 4.029231 9 6 0 -0.084079 1.121817 2.000826 10 1 0 -0.212626 0.097372 2.333087 11 1 0 -1.065177 1.582987 1.951346 12 6 0 0.556384 1.130166 0.633528 13 1 0 0.566801 2.076757 0.122706 14 6 0 1.094481 0.075914 0.057380 15 1 0 1.550759 0.131314 -0.912672 16 1 0 1.098397 -0.888986 0.530767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074778 1.824590 0.000000 4 C 1.316411 2.092190 2.093154 0.000000 5 H 2.070268 2.413481 3.040502 1.075676 0.000000 6 C 2.502046 3.484623 2.757413 1.509878 2.205122 7 H 3.243559 4.141385 3.578584 2.138010 2.500529 8 H 2.624471 3.694022 2.437184 2.132246 3.067803 9 C 3.520189 4.411843 3.769698 2.547092 2.945791 10 H 4.391572 5.355678 4.467794 3.465188 3.927221 11 H 3.395046 4.223120 3.524222 2.754995 3.265502 12 C 4.240522 4.914286 4.789730 3.080202 2.926282 13 H 3.992870 4.458198 4.709372 2.927108 2.509082 14 C 5.469623 6.150526 6.008248 4.239974 3.991617 15 H 6.150587 6.708031 6.801650 4.913838 4.457039 16 H 6.007783 6.801142 6.408948 4.788715 4.707769 6 7 8 9 10 6 C 0.000000 7 H 1.085215 0.000000 8 H 1.084624 1.754888 0.000000 9 C 1.555269 2.157968 2.163536 0.000000 10 H 2.163527 2.492043 2.436475 1.084623 0.000000 11 H 2.157972 3.041397 2.492060 1.085210 1.754885 12 C 2.547085 2.754970 3.465193 1.509890 2.132262 13 H 2.946459 3.266385 3.927744 2.205196 3.067776 14 C 3.519596 3.394093 4.391082 2.501979 2.624468 15 H 4.411368 4.222327 5.355274 3.484575 3.693999 16 H 3.768589 3.522422 4.466827 2.757291 2.437220 11 12 13 14 15 11 H 0.000000 12 C 2.138025 0.000000 13 H 2.500217 1.075677 0.000000 14 C 3.243840 1.316413 2.070286 0.000000 15 H 4.141627 2.092181 2.413489 1.073433 0.000000 16 H 3.579071 2.093158 3.040516 1.074775 1.824598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727873 -0.366279 0.196655 2 1 0 -3.337716 -1.239322 0.331352 3 1 0 -3.167716 0.570744 0.485920 4 6 0 -1.510598 -0.438571 -0.299281 5 1 0 -1.109763 -1.395493 -0.583376 6 6 0 -0.597632 0.747606 -0.497297 7 1 0 -0.200580 0.742842 -1.507256 8 1 0 -1.162358 1.664036 -0.364445 9 6 0 0.597807 0.747733 0.497583 10 1 0 1.162519 1.664137 0.364496 11 1 0 0.200768 0.743215 1.507543 12 6 0 1.510779 -0.438498 0.299826 13 1 0 1.110510 -1.395239 0.585332 14 6 0 2.727537 -0.366337 -0.197402 15 1 0 3.337439 -1.239362 -0.331956 16 1 0 3.166782 0.570512 -0.488123 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9377579 1.6562329 1.5525337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4651811096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530341 A.U. after 8 cycles Convg = 0.8594D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003443 -0.000001318 0.000011708 2 1 0.000003433 0.000000421 0.000001710 3 1 -0.000005423 -0.000001985 -0.000004488 4 6 -0.000018762 -0.000014411 -0.000021963 5 1 0.000009279 0.000000981 0.000001827 6 6 0.000000821 0.000015315 0.000010397 7 1 0.000006652 -0.000000481 0.000000161 8 1 0.000007369 -0.000002895 0.000001120 9 6 0.000002660 0.000004882 -0.000011671 10 1 -0.000004477 0.000004073 -0.000001621 11 1 -0.000008458 0.000000116 -0.000002104 12 6 0.000000940 -0.000008398 0.000020122 13 1 -0.000001909 0.000001812 0.000001627 14 6 0.000014435 0.000007780 -0.000004578 15 1 -0.000007894 -0.000005112 -0.000003524 16 1 -0.000002109 -0.000000782 0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021963 RMS 0.000007865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013941 RMS 0.000004643 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.14D-07 DEPred=-1.25D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 8.11D-03 DXMaxT set to 9.26D-01 ITU= 0 0 1 1 -1 0 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00126 0.00269 0.00342 0.00621 0.01148 Eigenvalues --- 0.01790 0.02331 0.03124 0.03540 0.04847 Eigenvalues --- 0.04970 0.07630 0.08166 0.08985 0.09490 Eigenvalues --- 0.13096 0.13297 0.14458 0.15195 0.15963 Eigenvalues --- 0.15998 0.16027 0.16039 0.17245 0.17825 Eigenvalues --- 0.21971 0.22605 0.27625 0.31138 0.31596 Eigenvalues --- 0.35089 0.35145 0.35255 0.35555 0.36225 Eigenvalues --- 0.36646 0.36843 0.36874 0.37004 0.37241 Eigenvalues --- 0.63003 0.64259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.18927712D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93549 0.06725 -0.01948 0.01502 0.00171 Iteration 1 RMS(Cart)= 0.00034515 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03104 0.00000 0.00000 0.00000 0.00000 2.03103 R3 2.48766 0.00000 0.00000 0.00001 0.00001 2.48766 R4 2.03273 0.00000 0.00000 0.00000 0.00001 2.03274 R5 2.85326 -0.00001 0.00000 -0.00004 -0.00004 2.85321 R6 2.05076 0.00001 0.00000 0.00002 0.00002 2.05078 R7 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R8 2.93903 0.00000 0.00001 0.00000 0.00001 2.93904 R9 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04963 R10 2.05075 0.00001 0.00000 0.00002 0.00002 2.05077 R11 2.85328 -0.00001 0.00001 -0.00006 -0.00005 2.85323 R12 2.03274 0.00000 0.00000 0.00000 0.00001 2.03274 R13 2.48766 0.00000 0.00000 0.00001 0.00000 2.48766 R14 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 A1 2.02952 0.00000 0.00000 0.00000 0.00001 2.02952 A2 2.12698 0.00000 0.00000 0.00002 0.00001 2.12699 A3 2.12668 0.00000 0.00000 -0.00002 -0.00002 2.12666 A4 2.08624 0.00001 0.00002 0.00000 0.00002 2.08627 A5 2.02520 0.00001 0.00001 0.00001 0.00002 2.02522 A6 1.91754 0.00000 -0.00001 -0.00001 -0.00002 1.91752 A7 1.91017 0.00001 0.00001 0.00001 0.00002 1.91019 A8 1.96161 -0.00001 -0.00001 -0.00002 -0.00003 1.96158 A9 1.88410 0.00000 0.00001 -0.00004 -0.00003 1.88406 A10 1.89030 0.00000 -0.00001 0.00005 0.00004 1.89034 A11 1.89841 0.00000 0.00001 0.00002 0.00003 1.89844 A12 1.89840 0.00000 0.00001 0.00002 0.00003 1.89842 A13 1.89031 0.00000 0.00000 0.00004 0.00004 1.89035 A14 1.96159 -0.00001 -0.00001 0.00000 -0.00002 1.96157 A15 1.88410 0.00000 0.00001 -0.00004 -0.00004 1.88406 A16 1.91018 0.00000 0.00000 0.00001 0.00001 1.91019 A17 1.91755 0.00000 0.00000 -0.00002 -0.00002 1.91753 A18 2.02529 -0.00001 0.00000 -0.00005 -0.00004 2.02525 A19 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A20 2.12696 0.00001 0.00000 0.00004 0.00003 2.12699 A21 2.12669 0.00000 0.00000 -0.00003 -0.00003 2.12666 A22 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 A23 4.11144 0.00001 0.00004 0.00001 0.00004 4.11149 A24 4.11156 -0.00001 0.00001 -0.00006 -0.00005 4.11151 A25 3.15068 -0.00001 -0.00002 -0.00014 -0.00017 3.15051 A26 3.13261 0.00001 0.00001 0.00008 0.00009 3.13270 D1 0.00398 0.00001 -0.00002 0.00015 0.00013 0.00411 D2 -3.13367 -0.00001 0.00003 -0.00012 -0.00009 -3.13376 D3 1.09468 0.00000 -0.00005 -0.00035 -0.00040 1.09427 D4 2.97669 0.00000 -0.00005 -0.00036 -0.00041 2.97627 D5 -1.41751 0.00000 -0.00004 -0.00034 -0.00038 -1.41789 D6 -2.05665 0.00000 0.00002 -0.00057 -0.00054 -2.05719 D7 -0.17464 0.00000 0.00003 -0.00058 -0.00056 -0.17520 D8 1.71435 0.00000 0.00004 -0.00056 -0.00052 1.71383 D9 0.88494 0.00000 -0.00001 -0.00047 -0.00048 0.88447 D10 2.95080 0.00000 0.00001 -0.00052 -0.00052 2.95028 D11 -1.22114 0.00000 0.00002 -0.00050 -0.00049 -1.22162 D12 -3.05441 0.00000 0.00007 0.00029 0.00037 -3.05404 D13 -1.01089 0.00000 0.00008 0.00027 0.00036 -1.01054 D14 1.11080 0.00000 0.00007 0.00028 0.00035 1.11115 D15 1.10709 0.00000 0.00009 0.00029 0.00039 1.10748 D16 -3.13258 0.00000 0.00011 0.00027 0.00038 -3.13220 D17 -1.01088 0.00000 0.00009 0.00027 0.00037 -1.01052 D18 -0.93642 0.00000 0.00008 0.00031 0.00039 -0.93603 D19 1.10709 0.00000 0.00009 0.00029 0.00038 1.10748 D20 -3.05439 0.00000 0.00008 0.00029 0.00037 -3.05402 D21 -1.22250 0.00000 -0.00024 0.00039 0.00015 -1.22235 D22 2.94946 0.00000 -0.00025 0.00036 0.00012 2.94958 D23 0.88359 0.00000 -0.00025 0.00043 0.00017 0.88376 D24 -1.41854 0.00000 -0.00033 0.00009 -0.00023 -1.41877 D25 1.71303 0.00000 -0.00013 0.00035 0.00023 1.71326 D26 2.97568 0.00000 -0.00034 0.00006 -0.00028 2.97541 D27 -0.17593 0.00000 -0.00014 0.00032 0.00018 -0.17575 D28 1.09357 0.00000 -0.00037 0.00015 -0.00022 1.09335 D29 -2.05804 0.00000 -0.00017 0.00041 0.00024 -2.05781 D30 0.00419 0.00000 -0.00005 -0.00012 -0.00017 0.00402 D31 -3.13371 0.00000 0.00011 -0.00003 0.00008 -3.13363 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.200499D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2829 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8671 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8497 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.533 -DE/DX = 0.0 ! ! A5 A(5,4,6) 116.0353 -DE/DX = 0.0 ! ! A6 A(4,6,7) 109.8668 -DE/DX = 0.0 ! ! A7 A(4,6,8) 109.4446 -DE/DX = 0.0 ! ! A8 A(4,6,9) 112.3918 -DE/DX = 0.0 ! ! A9 A(7,6,8) 107.9507 -DE/DX = 0.0 ! ! A10 A(7,6,9) 108.3064 -DE/DX = 0.0 ! ! A11 A(8,6,9) 108.7707 -DE/DX = 0.0 ! ! A12 A(6,9,10) 108.7701 -DE/DX = 0.0 ! ! A13 A(6,9,11) 108.307 -DE/DX = 0.0 ! ! A14 A(6,9,12) 112.3906 -DE/DX = 0.0 ! ! A15 A(10,9,11) 107.9509 -DE/DX = 0.0 ! ! A16 A(10,9,12) 109.4451 -DE/DX = 0.0 ! ! A17 A(11,9,12) 109.8675 -DE/DX = 0.0 ! ! A18 A(9,12,13) 116.0408 -DE/DX = 0.0 ! ! A19 A(13,12,14) 119.5345 -DE/DX = 0.0 ! ! A20 A(12,14,15) 121.8658 -DE/DX = 0.0 ! ! A21 A(12,14,16) 121.8501 -DE/DX = 0.0 ! ! A22 A(15,14,16) 116.2838 -DE/DX = 0.0 ! ! A23 L(1,4,6,5,-1) 235.5683 -DE/DX = 0.0 ! ! A24 L(9,12,14,13,-1) 235.5752 -DE/DX = 0.0 ! ! A25 L(1,4,6,5,-2) 180.5207 -DE/DX = 0.0 ! ! A26 L(9,12,14,13,-2) 179.4855 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2282 -DE/DX = 0.0 ! ! D2 D(3,1,4,5) -179.546 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 62.7203 -DE/DX = 0.0 ! ! D4 D(2,1,6,8) 170.5515 -DE/DX = 0.0 ! ! D5 D(2,1,6,9) -81.2175 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -117.8374 -DE/DX = 0.0 ! ! D7 D(3,1,6,8) -10.0062 -DE/DX = 0.0 ! ! D8 D(3,1,6,9) 98.2248 -DE/DX = 0.0 ! ! D9 D(5,4,6,7) 50.7035 -DE/DX = 0.0 ! ! D10 D(5,4,6,8) 169.0685 -DE/DX = 0.0 ! ! D11 D(5,4,6,9) -69.9659 -DE/DX = 0.0 ! ! D12 D(4,6,9,10) -175.0046 -DE/DX = 0.0 ! ! D13 D(4,6,9,11) -57.92 -DE/DX = 0.0 ! ! D14 D(4,6,9,12) 63.6444 -DE/DX = 0.0 ! ! D15 D(7,6,9,10) 63.4316 -DE/DX = 0.0 ! ! D16 D(7,6,9,11) -179.4838 -DE/DX = 0.0 ! ! D17 D(7,6,9,12) -57.9194 -DE/DX = 0.0 ! ! D18 D(8,6,9,10) -53.6529 -DE/DX = 0.0 ! ! D19 D(8,6,9,11) 63.4317 -DE/DX = 0.0 ! ! D20 D(8,6,9,12) -175.0039 -DE/DX = 0.0 ! ! D21 D(6,9,12,13) -70.0439 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 168.9918 -DE/DX = 0.0 ! ! D23 D(11,9,12,13) 50.6259 -DE/DX = 0.0 ! ! D24 D(6,9,14,15) -81.2762 -DE/DX = 0.0 ! ! D25 D(6,9,14,16) 98.1494 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 170.4941 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -10.0802 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 62.6572 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -117.9172 -DE/DX = 0.0 ! ! D30 D(13,12,14,15) 0.2399 -DE/DX = 0.0 ! ! D31 D(13,12,14,16) -179.5483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307588 4.321821 3.414440 2 1 0 0.417127 5.354127 3.141311 3 1 0 -0.302370 4.119610 4.275956 4 6 0 0.891327 3.357356 2.734738 5 1 0 1.499891 3.602682 1.882362 6 6 0 0.763075 1.887756 3.056539 7 1 0 1.747183 1.432358 3.099403 8 1 0 0.297774 1.770393 4.029231 9 6 0 -0.084079 1.121817 2.000826 10 1 0 -0.212626 0.097372 2.333087 11 1 0 -1.065177 1.582987 1.951346 12 6 0 0.556384 1.130166 0.633528 13 1 0 0.566801 2.076757 0.122706 14 6 0 1.094481 0.075914 0.057380 15 1 0 1.550759 0.131314 -0.912672 16 1 0 1.098397 -0.888986 0.530767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074778 1.824590 0.000000 4 C 1.316411 2.092190 2.093154 0.000000 5 H 2.070268 2.413481 3.040502 1.075676 0.000000 6 C 2.502046 3.484623 2.757413 1.509878 2.205122 7 H 3.243559 4.141385 3.578584 2.138010 2.500529 8 H 2.624471 3.694022 2.437184 2.132246 3.067803 9 C 3.520189 4.411843 3.769698 2.547092 2.945791 10 H 4.391572 5.355678 4.467794 3.465188 3.927221 11 H 3.395046 4.223120 3.524222 2.754995 3.265502 12 C 4.240522 4.914286 4.789730 3.080202 2.926282 13 H 3.992870 4.458198 4.709372 2.927108 2.509082 14 C 5.469623 6.150526 6.008248 4.239974 3.991617 15 H 6.150587 6.708031 6.801650 4.913838 4.457039 16 H 6.007783 6.801142 6.408948 4.788715 4.707769 6 7 8 9 10 6 C 0.000000 7 H 1.085215 0.000000 8 H 1.084624 1.754888 0.000000 9 C 1.555269 2.157968 2.163536 0.000000 10 H 2.163527 2.492043 2.436475 1.084623 0.000000 11 H 2.157972 3.041397 2.492060 1.085210 1.754885 12 C 2.547085 2.754970 3.465193 1.509890 2.132262 13 H 2.946459 3.266385 3.927744 2.205196 3.067776 14 C 3.519596 3.394093 4.391082 2.501979 2.624468 15 H 4.411368 4.222327 5.355274 3.484575 3.693999 16 H 3.768589 3.522422 4.466827 2.757291 2.437220 11 12 13 14 15 11 H 0.000000 12 C 2.138025 0.000000 13 H 2.500217 1.075677 0.000000 14 C 3.243840 1.316413 2.070286 0.000000 15 H 4.141627 2.092181 2.413489 1.073433 0.000000 16 H 3.579071 2.093158 3.040516 1.074775 1.824598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727873 -0.366279 0.196655 2 1 0 -3.337716 -1.239322 0.331352 3 1 0 -3.167716 0.570744 0.485920 4 6 0 -1.510598 -0.438571 -0.299281 5 1 0 -1.109763 -1.395493 -0.583376 6 6 0 -0.597632 0.747606 -0.497297 7 1 0 -0.200580 0.742842 -1.507256 8 1 0 -1.162358 1.664036 -0.364445 9 6 0 0.597807 0.747733 0.497583 10 1 0 1.162519 1.664137 0.364496 11 1 0 0.200768 0.743215 1.507543 12 6 0 1.510779 -0.438498 0.299826 13 1 0 1.110510 -1.395239 0.585332 14 6 0 2.727537 -0.366337 -0.197402 15 1 0 3.337439 -1.239362 -0.331956 16 1 0 3.166782 0.570512 -0.488123 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9377579 1.6562329 1.5525337 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97619 -0.86651 Alpha occ. eigenvalues -- -0.77538 -0.73717 -0.65877 -0.64045 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55841 -0.53460 -0.50904 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18511 0.18930 0.28323 0.29463 0.31107 Alpha virt. eigenvalues -- 0.32005 0.33531 0.34622 0.36223 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39777 0.45086 0.49782 0.52817 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85081 0.89125 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02240 1.03405 Alpha virt. eigenvalues -- 1.09216 1.09389 1.11379 1.11962 1.13216 Alpha virt. eigenvalues -- 1.19802 1.20942 1.28280 1.30804 1.33160 Alpha virt. eigenvalues -- 1.34872 1.37779 1.39430 1.41415 1.43198 Alpha virt. eigenvalues -- 1.43664 1.45675 1.63141 1.64854 1.67827 Alpha virt. eigenvalues -- 1.72745 1.76909 1.99125 2.09020 2.35741 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196531 0.396486 0.399736 0.541341 -0.041784 -0.081004 2 H 0.396486 0.466166 -0.021693 -0.051313 -0.001997 0.002588 3 H 0.399736 -0.021693 0.469887 -0.054862 0.002280 -0.001877 4 C 0.541341 -0.051313 -0.054862 5.292858 0.398309 0.269575 5 H -0.041784 -0.001997 0.002280 0.398309 0.454073 -0.038323 6 C -0.081004 0.002588 -0.001877 0.269575 -0.038323 5.452895 7 H 0.001472 -0.000060 0.000056 -0.046035 -0.000698 0.382224 8 H 0.001133 0.000060 0.002310 -0.050746 0.002160 0.391612 9 C 0.000616 -0.000067 0.000052 -0.089685 -0.000606 0.249688 10 H -0.000035 0.000001 -0.000002 0.003775 -0.000032 -0.039396 11 H 0.001355 -0.000012 0.000085 -0.000132 0.000242 -0.048030 12 C 0.000114 0.000002 0.000000 0.000232 0.001730 -0.089702 13 H 0.000110 -0.000002 0.000000 0.001723 0.000277 -0.000599 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000615 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001472 0.001133 0.000616 -0.000035 0.001355 0.000114 2 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 3 H 0.000056 0.002310 0.000052 -0.000002 0.000085 0.000000 4 C -0.046035 -0.050746 -0.089685 0.003775 -0.000132 0.000232 5 H -0.000698 0.002160 -0.000606 -0.000032 0.000242 0.001730 6 C 0.382224 0.391612 0.249688 -0.039396 -0.048030 -0.089702 7 H 0.503039 -0.022050 -0.048036 -0.000593 0.003402 -0.000135 8 H -0.022050 0.496422 -0.039393 -0.002238 -0.000592 0.003776 9 C -0.048036 -0.039393 5.452899 0.391622 0.382227 0.269583 10 H -0.000593 -0.002238 0.391622 0.496395 -0.022051 -0.050738 11 H 0.003402 -0.000592 0.382227 -0.022051 0.503030 -0.046026 12 C -0.000135 0.003776 0.269583 -0.050738 -0.046026 5.292914 13 H 0.000241 -0.000032 -0.038311 0.002159 -0.000702 0.398320 14 C 0.001360 -0.000035 -0.081038 0.001129 0.001477 0.541302 15 H -0.000012 0.000001 0.002589 0.000060 -0.000060 -0.051311 16 H 0.000085 -0.000002 -0.001878 0.002309 0.000056 -0.054861 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001723 0.000114 0.000002 0.000000 5 H 0.000277 0.000110 -0.000002 0.000000 6 C -0.000599 0.000615 -0.000067 0.000052 7 H 0.000241 0.001360 -0.000012 0.000085 8 H -0.000032 -0.000035 0.000001 -0.000002 9 C -0.038311 -0.081038 0.002589 -0.001878 10 H 0.002159 0.001129 0.000060 0.002309 11 H -0.000702 0.001477 -0.000060 0.000056 12 C 0.398320 0.541302 -0.051311 -0.054861 13 H 0.454055 -0.041783 -0.001997 0.002279 14 C -0.041783 5.196570 0.396484 0.399740 15 H -0.001997 0.396484 0.466165 -0.021692 16 H 0.002279 0.399740 -0.021692 0.469878 Mulliken atomic charges: 1 1 C -0.416069 2 H 0.209841 3 H 0.204028 4 C -0.215156 5 H 0.224263 6 C -0.450252 7 H 0.225740 8 H 0.217615 9 C -0.450262 10 H 0.217635 11 H 0.225730 12 C -0.215202 13 H 0.224261 14 C -0.416046 15 H 0.209841 16 H 0.204033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002200 4 C 0.009106 6 C -0.006897 9 C -0.006897 12 C 0.009059 14 C -0.002171 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.9057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8381 YY= -36.5652 ZZ= -41.5261 XY= -0.0013 XZ= -2.1785 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1384 YY= 2.4112 ZZ= -2.5496 XY= -0.0013 XZ= -2.1785 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0151 YYY= -1.6813 ZZZ= 0.0013 XYY= 0.0001 XXY= -0.4851 XXZ= -0.0106 XZZ= 0.0075 YZZ= 1.2956 YYZ= 0.0023 XYZ= -0.7450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4555 YYYY= -147.3099 ZZZZ= -92.3323 XXXY= -0.0180 XXXZ= -35.2069 YYYX= -0.0018 YYYZ= -0.0066 ZZZX= -2.2358 ZZZY= -0.0043 XXYY= -156.3881 XXZZ= -180.4370 YYZZ= -42.7002 XXYZ= -0.0108 YYXZ= -1.9423 ZZXY= -0.0011 N-N= 2.164651811096D+02 E-N=-9.711172948130D+02 KE= 2.312814956977D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|05-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer8_321G||0,1|C,0.3075879055,4.3218206 694,3.4144397918|H,0.4171268864,5.3541270471,3.1413107377|H,-0.3023703 397,4.1196097824,4.2759556911|C,0.8913267468,3.3573564896,2.7347377408 |H,1.499890776,3.6026819155,1.882361793|C,0.763075115,1.8877556583,3.0 565389973|H,1.7471826529,1.4323584573,3.0994029953|H,0.2977742585,1.77 03926258,4.0292310279|C,-0.0840792443,1.12181683,2.0008264857|H,-0.212 6261094,0.0973724772,2.3330870734|H,-1.065177456,1.5829867742,1.951345 9555|C,0.5563842212,1.1301661852,0.6335284076|H,0.566801303,2.07675670 57,0.1227062249|C,1.094481133,0.0759142147,0.0573799635|H,1.5507585507 ,0.1313138676,-0.91267207|H,1.0983970402,-0.88898569,0.5307666245||Ver sion=EM64W-G09RevC.01|State=1-A|HF=-231.6915303|RMSD=8.594e-009|RMSF=7 .865e-006|Dipole=-0.016329,-0.0314562,0.0358409|Quadrupole=-1.2651934, 1.0900747,0.1751187,-0.5639309,-1.8829929,-0.8709128|PG=C01 [X(C6H10)] ||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 09:35:19 2013.