Entering Link 1 = C:\G09W\l1.exe PID= 3320. 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 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\GAUCHE_3_OPT_SL2010. 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.2408 0.72001 0.96048 C -0.44985 -0.668 0.92165 C 0.32684 -1.66384 0.09698 C -0.15561 -2.33445 -0.92698 C -0.18589 2.54822 -0.69983 C 0.29899 1.36166 -0.4033 H -0.31817 1.36239 1.63604 H -0.53732 -1.03613 1.94062 H 1.35003 -1.81248 0.39787 H 0.44297 -3.03442 -1.47805 H -0.11873 2.95591 -1.69039 H 0.78022 0.77559 -1.16782 H -0.66866 3.16396 0.03675 H -1.1698 -2.20981 -1.25959 H -1.45463 -0.5626 0.52619 H 1.24239 0.61597 1.36433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,6) 1.5083 estimate D2E/DX2 ! ! R3 R(1,7) 1.087 estimate D2E/DX2 ! ! R4 R(1,16) 1.0849 estimate D2E/DX2 ! ! R5 R(2,3) 1.5083 estimate D2E/DX2 ! ! R6 R(2,8) 1.087 estimate D2E/DX2 ! ! R7 R(2,15) 1.0849 estimate D2E/DX2 ! ! R8 R(3,4) 1.3157 estimate D2E/DX2 ! ! R9 R(3,9) 1.0768 estimate D2E/DX2 ! ! R10 R(4,10) 1.0733 estimate D2E/DX2 ! ! R11 R(4,14) 1.0746 estimate D2E/DX2 ! ! R12 R(5,6) 1.3157 estimate D2E/DX2 ! ! R13 R(5,11) 1.0733 estimate D2E/DX2 ! ! R14 R(5,13) 1.0746 estimate D2E/DX2 ! ! R15 R(6,12) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.042 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3903 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.5493 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.2919 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.9831 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.4621 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.042 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.3903 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.5493 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.2919 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.9831 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.4621 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.9758 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.3187 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.7055 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8381 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.8613 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.3004 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8381 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.8613 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.3004 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.9758 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.3187 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.7055 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.1807 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -175.1404 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -58.164 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -175.1404 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -54.4616 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 62.5148 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -58.164 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 62.5148 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 179.4913 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 123.78 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -56.1788 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 3.6252 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -176.3336 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -114.1226 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 65.9185 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -123.9235 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 56.1177 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 115.9217 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -64.0371 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -1.8261 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 178.2151 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.8436 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.3269 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1136 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.716 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.8436 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.1136 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.3269 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.716 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240802 0.720010 0.960484 2 6 0 -0.449846 -0.667999 0.921650 3 6 0 0.326838 -1.663840 0.096980 4 6 0 -0.155610 -2.334449 -0.926975 5 6 0 -0.185894 2.548220 -0.699826 6 6 0 0.298990 1.361662 -0.403304 7 1 0 -0.318170 1.362393 1.636039 8 1 0 -0.537318 -1.036132 1.940624 9 1 0 1.350031 -1.812482 0.397865 10 1 0 0.442969 -3.034421 -1.478051 11 1 0 -0.118728 2.955907 -1.690392 12 1 0 0.780223 0.775594 -1.167822 13 1 0 -0.668656 3.163964 0.036747 14 1 0 -1.169796 -2.209813 -1.259587 15 1 0 -1.454634 -0.562597 0.526189 16 1 0 1.242391 0.615966 1.364331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550828 0.000000 3 C 2.536884 1.508317 0.000000 4 C 3.612390 2.506202 1.315658 0.000000 5 C 2.506202 3.611498 4.317319 4.888044 0.000000 6 C 1.508317 2.536884 3.066713 3.760603 1.315658 7 H 1.086959 2.156427 3.455840 4.501345 2.622966 8 H 2.156427 1.086959 2.130682 3.170876 4.465764 9 H 2.821426 2.196304 1.076824 2.072343 4.751812 10 H 4.481414 3.486494 2.091100 1.073286 5.671595 11 H 3.486494 4.479408 4.973459 5.345281 1.073286 12 H 2.196304 2.821865 2.784982 3.256710 2.072343 13 H 2.766463 3.938892 4.929740 5.605758 1.074588 14 H 3.937304 2.766463 2.092433 1.074588 4.890836 15 H 2.169838 1.084942 2.137897 2.634124 3.576311 16 H 1.084942 2.169838 2.764404 3.988664 3.167704 6 7 8 9 10 6 C 0.000000 7 H 2.130682 0.000000 8 H 3.455840 2.427698 0.000000 9 H 3.438278 3.794180 2.558302 0.000000 10 H 4.527843 5.441403 4.079394 2.415565 0.000000 11 H 2.091100 3.693807 5.412566 5.408845 6.020351 12 H 1.076824 3.067970 3.831540 3.078018 3.837473 13 H 2.092433 2.434386 4.613329 5.382427 6.476905 14 H 3.955501 4.676598 3.466829 3.042128 1.824477 15 H 2.764404 2.495777 1.751094 3.073244 3.705103 16 H 2.137897 1.751094 2.495777 2.615913 4.695054 11 12 13 14 15 11 H 0.000000 12 H 2.415565 0.000000 13 H 1.824477 3.042128 0.000000 14 H 5.289139 3.567023 5.550595 0.000000 15 H 4.367808 3.107253 3.839867 2.446109 0.000000 16 H 4.081581 2.578930 3.450634 4.548474 3.060300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720010 0.960484 -0.240802 2 6 0 0.667999 0.921650 0.449846 3 6 0 1.663840 0.096980 -0.326838 4 6 0 2.334449 -0.926975 0.155610 5 6 0 -2.548220 -0.699826 0.185894 6 6 0 -1.361662 -0.403304 -0.298990 7 1 0 -1.362393 1.636039 0.318170 8 1 0 1.036132 1.940624 0.537318 9 1 0 1.812482 0.397865 -1.350031 10 1 0 3.034421 -1.478051 -0.442969 11 1 0 -2.955907 -1.690392 0.118728 12 1 0 -0.775594 -1.167822 -0.780223 13 1 0 -3.163964 0.036747 0.668656 14 1 0 2.209813 -1.259587 1.169796 15 1 0 0.562597 0.526189 1.454634 16 1 0 -0.615966 1.364331 -1.242391 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1065154 1.9013834 1.6439566 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 217.4498418653 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) = -231.692367573 A.U. after 12 cycles Convg = 0.2562D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17313 -11.16870 -11.16842 -11.16795 -11.15846 Alpha occ. eigenvalues -- -11.15412 -1.10002 -1.05018 -0.97783 -0.86518 Alpha occ. eigenvalues -- -0.76794 -0.74661 -0.65312 -0.63441 -0.60146 Alpha occ. eigenvalues -- -0.59977 -0.55097 -0.52000 -0.50628 -0.47630 Alpha occ. eigenvalues -- -0.46350 -0.36883 -0.35365 Alpha virt. eigenvalues -- 0.18582 0.19517 0.29129 0.29805 0.30711 Alpha virt. eigenvalues -- 0.31021 0.33107 0.36062 0.36182 0.37549 Alpha virt. eigenvalues -- 0.38249 0.39041 0.43912 0.50238 0.52796 Alpha virt. eigenvalues -- 0.59809 0.60633 0.86128 0.88170 0.94281 Alpha virt. eigenvalues -- 0.95176 0.97058 1.01261 1.02760 1.03907 Alpha virt. eigenvalues -- 1.08327 1.10554 1.11839 1.12110 1.14272 Alpha virt. eigenvalues -- 1.17713 1.19525 1.29501 1.31702 1.34779 Alpha virt. eigenvalues -- 1.35175 1.38584 1.39797 1.40842 1.43441 Alpha virt. eigenvalues -- 1.44561 1.52516 1.59255 1.64562 1.65845 Alpha virt. eigenvalues -- 1.74155 1.76577 2.01659 2.08746 2.31514 Alpha virt. eigenvalues -- 2.49010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460243 0.251080 -0.089973 0.000818 -0.078500 0.264370 2 C 0.251080 5.453713 0.267654 -0.078355 0.000916 -0.089295 3 C -0.089973 0.267654 5.290036 0.544036 0.000168 -0.001139 4 C 0.000818 -0.078355 0.544036 5.193277 0.000042 0.000025 5 C -0.078500 0.000916 0.000168 0.000042 5.193580 0.546633 6 C 0.264370 -0.089295 -0.001139 0.000025 0.546633 5.288714 7 H 0.393661 -0.039236 0.003671 -0.000051 0.001829 -0.051600 8 H -0.045288 0.386725 -0.048928 0.000536 -0.000028 0.004111 9 H -0.000156 -0.041082 0.397702 -0.040824 -0.000002 0.000169 10 H -0.000073 0.002611 -0.051784 0.396151 0.000000 0.000001 11 H 0.002638 -0.000069 0.000001 0.000000 0.396899 -0.051673 12 H -0.040087 -0.002241 0.004514 0.001298 -0.039391 0.394897 13 H -0.001797 -0.000001 -0.000001 0.000000 0.399726 -0.055203 14 H 0.000009 -0.001755 -0.054468 0.399589 0.000002 0.000030 15 H -0.040341 0.389131 -0.049839 0.001930 0.000661 0.000077 16 H 0.384381 -0.047070 -0.001210 0.000104 0.000302 -0.048277 7 8 9 10 11 12 1 C 0.393661 -0.045288 -0.000156 -0.000073 0.002638 -0.040087 2 C -0.039236 0.386725 -0.041082 0.002611 -0.000069 -0.002241 3 C 0.003671 -0.048928 0.397702 -0.051784 0.000001 0.004514 4 C -0.000051 0.000536 -0.040824 0.396151 0.000000 0.001298 5 C 0.001829 -0.000028 -0.000002 0.000000 0.396899 -0.039391 6 C -0.051600 0.004111 0.000169 0.000001 -0.051673 0.394897 7 H 0.494687 -0.002016 -0.000028 0.000001 0.000060 0.002216 8 H -0.002016 0.503981 -0.000260 -0.000064 0.000001 0.000027 9 H -0.000028 -0.000260 0.460653 -0.002110 0.000000 0.000111 10 H 0.000001 -0.000064 -0.002110 0.466668 0.000000 0.000033 11 H 0.000060 0.000001 0.000000 0.000000 0.467019 -0.001977 12 H 0.002216 0.000027 0.000111 0.000033 -0.001977 0.444290 13 H 0.002421 -0.000001 0.000000 0.000000 -0.021899 0.002230 14 H 0.000000 0.000069 0.002301 -0.021465 0.000000 0.000030 15 H -0.001101 -0.022423 0.002250 0.000058 -0.000008 0.000307 16 H -0.023061 -0.000825 0.002000 0.000001 -0.000066 0.000162 13 14 15 16 1 C -0.001797 0.000009 -0.040341 0.384381 2 C -0.000001 -0.001755 0.389131 -0.047070 3 C -0.000001 -0.054468 -0.049839 -0.001210 4 C 0.000000 0.399589 0.001930 0.000104 5 C 0.399726 0.000002 0.000661 0.000302 6 C -0.055203 0.000030 0.000077 -0.048277 7 H 0.002421 0.000000 -0.001101 -0.023061 8 H -0.000001 0.000069 -0.022423 -0.000825 9 H 0.000000 0.002301 0.002250 0.002000 10 H 0.000000 -0.021465 0.000058 0.000001 11 H -0.021899 0.000000 -0.000008 -0.000066 12 H 0.002230 0.000030 0.000307 0.000162 13 H 0.472902 0.000000 0.000034 0.000094 14 H 0.000000 0.465544 0.002284 0.000004 15 H 0.000034 0.002284 0.490320 0.003031 16 H 0.000094 0.000004 0.003031 0.510813 Mulliken atomic charges: 1 1 C -0.460985 2 C -0.452725 3 C -0.210441 4 C -0.418575 5 C -0.422836 6 C -0.201838 7 H 0.218549 8 H 0.224383 9 H 0.219276 10 H 0.209971 11 H 0.209075 12 H 0.233581 13 H 0.201494 14 H 0.207827 15 H 0.223630 16 H 0.219616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022820 2 C -0.004713 3 C 0.008835 4 C -0.000777 5 C -0.012268 6 C 0.031743 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 778.1884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1401 Y= 0.3047 Z= -0.0559 Tot= 0.3400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0711 YY= -37.7217 ZZ= -38.8887 XY= -1.0543 XZ= -1.7476 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1773 YY= 1.1722 ZZ= 0.0051 XY= -1.0543 XZ= -1.7476 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1660 YYY= -0.1404 ZZZ= -0.1694 XYY= -0.5077 XXY= -5.8085 XXZ= 2.2115 XZZ= 4.5262 YZZ= 0.7946 YYZ= -0.1163 XYZ= -1.6253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -781.1739 YYYY= -210.3836 ZZZZ= -89.1347 XXXY= -13.4218 XXXZ= -26.3100 YYYX= 3.6781 YYYZ= 1.8852 ZZZX= -1.7466 ZZZY= -2.7929 XXYY= -150.3201 XXZZ= -146.6446 YYZZ= -50.6164 XXYZ= 1.4253 YYXZ= 0.1174 ZZXY= -4.2905 N-N= 2.174498418653D+02 E-N=-9.731178533435D+02 KE= 2.312870874547D+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 -0.006280889 0.003928522 0.001365159 2 6 -0.000150689 -0.000676937 -0.000468943 3 6 0.000245326 -0.000505076 0.001028167 4 6 -0.000023333 -0.000043861 -0.001276371 5 6 -0.000638449 0.000324997 0.000893590 6 6 0.002796744 -0.001781925 -0.001964964 7 1 0.001941176 -0.000215406 -0.000273109 8 1 0.000692077 -0.000241724 0.000071224 9 1 0.000320829 -0.000461478 0.000306465 10 1 0.000048337 -0.000208361 0.000035721 11 1 0.000132957 -0.000037106 -0.000055013 12 1 -0.000922411 0.000505769 0.000447355 13 1 -0.000437665 0.000155556 -0.000040359 14 1 0.000048332 0.000019325 0.000164058 15 1 0.000944897 0.000837067 -0.000033565 16 1 0.001282760 -0.001599361 -0.000199414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006280889 RMS 0.001361092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001537758 RMS 0.000618758 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31520 0.31520 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda=-4.92347049D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06025563 RMS(Int)= 0.00152168 Iteration 2 RMS(Cart)= 0.00204739 RMS(Int)= 0.00003627 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00003626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93064 0.00020 0.00000 0.00074 0.00074 2.93138 R2 2.85031 0.00033 0.00000 0.00105 0.00105 2.85136 R3 2.05406 -0.00130 0.00000 -0.00368 -0.00368 2.05038 R4 2.05024 0.00126 0.00000 0.00356 0.00356 2.05381 R5 2.85031 0.00098 0.00000 0.00310 0.00310 2.85341 R6 2.05406 0.00009 0.00000 0.00026 0.00026 2.05432 R7 2.05024 -0.00078 0.00000 -0.00220 -0.00220 2.04804 R8 2.48623 0.00093 0.00000 0.00147 0.00147 2.48771 R9 2.03490 0.00045 0.00000 0.00125 0.00125 2.03615 R10 2.02822 0.00014 0.00000 0.00039 0.00039 2.02861 R11 2.03068 -0.00009 0.00000 -0.00026 -0.00026 2.03042 R12 2.48623 0.00057 0.00000 0.00090 0.00090 2.48713 R13 2.02822 0.00004 0.00000 0.00012 0.00012 2.02834 R14 2.03068 0.00026 0.00000 0.00070 0.00070 2.03138 R15 2.03490 -0.00101 0.00000 -0.00276 -0.00276 2.03214 A1 1.95550 -0.00028 0.00000 -0.00153 -0.00166 1.95384 A2 1.89177 0.00132 0.00000 0.01706 0.01704 1.90881 A3 1.91200 -0.00134 0.00000 -0.01811 -0.01815 1.89384 A4 1.90750 -0.00008 0.00000 0.00774 0.00765 1.91516 A5 1.91957 0.00043 0.00000 -0.00518 -0.00532 1.91424 A6 1.87557 -0.00003 0.00000 0.00053 0.00064 1.87621 A7 1.95550 0.00107 0.00000 0.00392 0.00392 1.95942 A8 1.89177 0.00013 0.00000 0.00057 0.00057 1.89234 A9 1.91200 -0.00133 0.00000 -0.00904 -0.00905 1.90295 A10 1.90750 -0.00097 0.00000 -0.00754 -0.00753 1.89997 A11 1.91957 0.00051 0.00000 0.00614 0.00615 1.92572 A12 1.87557 0.00057 0.00000 0.00598 0.00598 1.88155 A13 2.18124 0.00027 0.00000 0.00125 0.00125 2.18249 A14 2.01269 -0.00002 0.00000 0.00013 0.00013 2.01283 A15 2.08925 -0.00026 0.00000 -0.00138 -0.00138 2.08787 A16 2.12648 0.00006 0.00000 0.00037 0.00037 2.12685 A17 2.12688 -0.00016 0.00000 -0.00097 -0.00097 2.12591 A18 2.02982 0.00010 0.00000 0.00061 0.00060 2.03043 A19 2.12648 -0.00029 0.00000 -0.00179 -0.00180 2.12468 A20 2.12688 0.00035 0.00000 0.00220 0.00220 2.12908 A21 2.02982 -0.00006 0.00000 -0.00040 -0.00040 2.02942 A22 2.18124 -0.00154 0.00000 -0.00698 -0.00703 2.17421 A23 2.01269 0.00100 0.00000 0.00492 0.00487 2.01756 A24 2.08925 0.00054 0.00000 0.00204 0.00199 2.09125 D1 1.12017 0.00014 0.00000 0.07669 0.07670 1.19687 D2 -3.05678 -0.00032 0.00000 0.07012 0.07014 -2.98664 D3 -1.01515 -0.00029 0.00000 0.07259 0.07261 -0.94254 D4 -3.05678 0.00075 0.00000 0.09679 0.09684 -2.95994 D5 -0.95053 0.00029 0.00000 0.09022 0.09027 -0.86026 D6 1.09109 0.00032 0.00000 0.09269 0.09274 1.18383 D7 -1.01515 0.00073 0.00000 0.09708 0.09701 -0.91814 D8 1.09109 0.00027 0.00000 0.09051 0.09044 1.18153 D9 3.13271 0.00029 0.00000 0.09298 0.09292 -3.05755 D10 2.16037 0.00074 0.00000 -0.00685 -0.00685 2.15352 D11 -0.98051 0.00107 0.00000 0.01190 0.01191 -0.96860 D12 0.06327 -0.00069 0.00000 -0.03247 -0.03249 0.03078 D13 -3.07760 -0.00036 0.00000 -0.01372 -0.01373 -3.09133 D14 -1.99182 -0.00086 0.00000 -0.03468 -0.03467 -2.02649 D15 1.15050 -0.00053 0.00000 -0.01593 -0.01591 1.13459 D16 -2.16287 0.00055 0.00000 0.04159 0.04158 -2.12129 D17 0.97944 0.00056 0.00000 0.04191 0.04190 1.02134 D18 2.02322 0.00036 0.00000 0.04343 0.04343 2.06665 D19 -1.11766 0.00036 0.00000 0.04375 0.04375 -1.07391 D20 -0.03187 -0.00006 0.00000 0.03705 0.03706 0.00519 D21 3.11044 -0.00005 0.00000 0.03737 0.03738 -3.13537 D22 -3.13886 0.00014 0.00000 0.00441 0.00441 -3.13445 D23 0.00570 -0.00006 0.00000 -0.00176 -0.00176 0.00394 D24 0.00198 0.00014 0.00000 0.00409 0.00409 0.00607 D25 -3.13664 -0.00007 0.00000 -0.00209 -0.00209 -3.13873 D26 -3.13886 0.00010 0.00000 0.00741 0.00741 -3.13146 D27 0.00198 -0.00025 0.00000 -0.01210 -0.01210 -0.01011 D28 0.00570 -0.00011 0.00000 0.00102 0.00102 0.00672 D29 -3.13664 -0.00046 0.00000 -0.01849 -0.01849 3.12806 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.182258 0.001800 NO RMS Displacement 0.060567 0.001200 NO Predicted change in Energy=-2.664169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256361 0.717736 0.938157 2 6 0 -0.459771 -0.657916 0.906245 3 6 0 0.321411 -1.691767 0.131077 4 6 0 -0.126040 -2.345775 -0.920146 5 6 0 -0.205558 2.570136 -0.679856 6 6 0 0.278034 1.373876 -0.420412 7 1 0 -0.242510 1.366636 1.650413 8 1 0 -0.583158 -1.004814 1.929094 9 1 0 1.317285 -1.884811 0.494312 10 1 0 0.472583 -3.076754 -1.429761 11 1 0 -0.174164 2.989833 -1.667251 12 1 0 0.710183 0.788509 -1.212245 13 1 0 -0.656110 3.179792 0.082287 14 1 0 -1.111957 -2.179054 -1.313361 15 1 0 -1.447184 -0.532443 0.477475 16 1 0 1.274189 0.568796 1.288925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551219 0.000000 3 C 2.541912 1.509960 0.000000 4 C 3.603418 2.509173 1.316438 0.000000 5 C 2.502543 3.605642 4.370255 4.922422 0.000000 6 C 1.508874 2.536248 3.115155 3.774760 1.316134 7 H 1.085013 2.167902 3.461245 4.517005 2.622963 8 H 2.157296 1.087099 2.126739 3.182028 4.441787 9 H 2.845313 2.198384 1.077483 2.072768 4.852244 10 H 4.477939 3.489554 2.092189 1.073493 5.736689 11 H 3.483666 4.473312 5.039539 5.387874 1.073350 12 H 2.198907 2.819385 2.847354 3.257042 2.072732 13 H 2.761673 3.930070 4.968905 5.640721 1.074960 14 H 3.915740 2.768729 2.092462 1.074452 4.876237 15 H 2.162693 1.083776 2.142884 2.643282 3.536530 16 H 1.086828 2.158213 2.712664 3.916039 3.173501 6 7 8 9 10 6 C 0.000000 7 H 2.135261 0.000000 8 H 3.452535 2.411945 0.000000 9 H 3.540594 3.787009 2.538638 0.000000 10 H 4.567794 5.453673 4.085270 2.415845 0.000000 11 H 2.090551 3.694095 5.390564 5.537050 6.105584 12 H 1.075364 3.071916 3.841451 3.229171 3.878662 13 H 2.094436 2.432616 4.574598 5.451078 6.534875 14 H 3.918258 4.702320 3.488838 3.042282 1.824879 15 H 2.723349 2.536439 1.754101 3.077575 3.714374 16 H 2.135957 1.751456 2.517103 2.579429 4.617776 11 12 13 14 15 11 H 0.000000 12 H 2.415560 0.000000 13 H 1.824621 3.043157 0.000000 14 H 5.265176 3.483798 5.556334 0.000000 15 H 4.315884 3.042088 3.816105 2.455769 0.000000 16 H 4.086333 2.573368 3.464004 4.473954 3.045825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711489 0.942972 -0.254055 2 6 0 0.657361 0.898075 0.474310 3 6 0 1.695446 0.127302 -0.305604 4 6 0 2.341320 -0.931171 0.136541 5 6 0 -2.574173 -0.672696 0.173435 6 6 0 -1.372528 -0.412735 -0.296328 7 1 0 -1.362274 1.652364 0.246440 8 1 0 1.006965 1.918195 0.611844 9 1 0 1.899048 0.500410 -1.295708 10 1 0 3.075865 -1.437187 -0.460768 11 1 0 -2.997288 -1.658065 0.127596 12 1 0 -0.786189 -1.202165 -0.731546 13 1 0 -3.185081 0.086944 0.626512 14 1 0 2.164017 -1.334255 1.116610 15 1 0 0.521157 0.459264 1.455872 16 1 0 -0.551834 1.304020 -1.266650 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2521707 1.8754672 1.6297191 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 217.1914657828 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) = -231.692585337 A.U. after 11 cycles Convg = 0.3970D-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 0.000556086 0.000425980 0.000073367 2 6 -0.000847492 -0.000269467 0.000183047 3 6 0.000069847 0.000650975 -0.000202836 4 6 0.000008902 0.000202188 -0.000252882 5 6 -0.000451932 0.000049899 0.000031243 6 6 -0.000472361 -0.000620775 -0.000090113 7 1 0.000245860 -0.000244667 -0.000358897 8 1 0.000083614 0.000120831 -0.000035450 9 1 -0.000247018 -0.000100197 0.000245309 10 1 0.000054968 0.000104087 0.000014873 11 1 0.000035356 0.000122589 -0.000050604 12 1 0.000443625 -0.000040096 0.000234489 13 1 0.000269108 0.000016149 -0.000036291 14 1 -0.000042001 -0.000003532 0.000049087 15 1 -0.000117993 -0.000624351 0.000044181 16 1 0.000411431 0.000210388 0.000151479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847492 RMS 0.000293304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001487203 RMS 0.000325993 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.18D-04 DEPred=-2.66D-04 R= 8.17D-01 SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6450D-01 Trust test= 8.17D-01 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00306 0.00535 0.00656 0.01722 0.01767 Eigenvalues --- 0.03197 0.03204 0.03204 0.03249 0.03968 Eigenvalues --- 0.04197 0.05400 0.05427 0.09211 0.09312 Eigenvalues --- 0.12728 0.13116 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21519 0.21978 Eigenvalues --- 0.22000 0.23986 0.27593 0.31519 0.31897 Eigenvalues --- 0.34757 0.35170 0.35317 0.35428 0.36370 Eigenvalues --- 0.36419 0.36656 0.36678 0.36817 0.36826 Eigenvalues --- 0.62929 0.63047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.89874148D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89639 0.10361 Iteration 1 RMS(Cart)= 0.02893057 RMS(Int)= 0.00017349 Iteration 2 RMS(Cart)= 0.00030979 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93138 0.00041 -0.00008 0.00154 0.00146 2.93284 R2 2.85136 -0.00029 -0.00011 -0.00051 -0.00062 2.85074 R3 2.05038 -0.00049 0.00038 -0.00233 -0.00195 2.04843 R4 2.05381 0.00041 -0.00037 0.00206 0.00169 2.05550 R5 2.85341 -0.00059 -0.00032 -0.00077 -0.00110 2.85231 R6 2.05432 -0.00008 -0.00003 -0.00013 -0.00016 2.05416 R7 2.04804 0.00002 0.00023 -0.00060 -0.00037 2.04767 R8 2.48771 -0.00001 -0.00015 0.00042 0.00027 2.48797 R9 2.03615 -0.00013 -0.00013 0.00005 -0.00008 2.03607 R10 2.02861 -0.00005 -0.00004 0.00000 -0.00004 2.02857 R11 2.03042 0.00002 0.00003 -0.00003 0.00000 2.03042 R12 2.48713 0.00024 -0.00009 0.00060 0.00050 2.48764 R13 2.02834 0.00010 -0.00001 0.00027 0.00026 2.02859 R14 2.03138 -0.00013 -0.00007 -0.00011 -0.00018 2.03119 R15 2.03214 0.00003 0.00029 -0.00073 -0.00045 2.03169 A1 1.95384 -0.00097 0.00017 -0.00467 -0.00448 1.94936 A2 1.90881 0.00019 -0.00177 0.00540 0.00364 1.91245 A3 1.89384 0.00057 0.00188 -0.00181 0.00007 1.89391 A4 1.91516 0.00037 -0.00079 0.00326 0.00248 1.91764 A5 1.91424 0.00007 0.00055 -0.00221 -0.00165 1.91260 A6 1.87621 -0.00019 -0.00007 0.00016 0.00008 1.87629 A7 1.95942 -0.00149 -0.00041 -0.00535 -0.00576 1.95366 A8 1.89234 0.00036 -0.00006 0.00265 0.00259 1.89493 A9 1.90295 0.00083 0.00094 0.00116 0.00209 1.90504 A10 1.89997 0.00062 0.00078 0.00130 0.00209 1.90206 A11 1.92572 -0.00001 -0.00064 -0.00148 -0.00212 1.92360 A12 1.88155 -0.00027 -0.00062 0.00208 0.00145 1.88300 A13 2.18249 -0.00006 -0.00013 0.00013 0.00000 2.18249 A14 2.01283 -0.00012 -0.00001 -0.00067 -0.00068 2.01214 A15 2.08787 0.00018 0.00014 0.00054 0.00068 2.08855 A16 2.12685 -0.00006 -0.00004 -0.00025 -0.00029 2.12655 A17 2.12591 -0.00001 0.00010 -0.00033 -0.00023 2.12568 A18 2.03043 0.00007 -0.00006 0.00058 0.00052 2.03094 A19 2.12468 0.00010 0.00019 0.00004 0.00022 2.12490 A20 2.12908 -0.00006 -0.00023 0.00031 0.00008 2.12915 A21 2.02942 -0.00004 0.00004 -0.00033 -0.00030 2.02913 A22 2.17421 0.00006 0.00073 -0.00176 -0.00103 2.17318 A23 2.01756 -0.00030 -0.00050 -0.00018 -0.00068 2.01688 A24 2.09125 0.00024 -0.00021 0.00199 0.00178 2.09303 D1 1.19687 -0.00030 -0.00795 -0.01456 -0.02251 1.17436 D2 -2.98664 -0.00021 -0.00727 -0.01451 -0.02178 -3.00842 D3 -0.94254 0.00013 -0.00752 -0.00991 -0.01743 -0.95998 D4 -2.95994 -0.00035 -0.01003 -0.00979 -0.01983 -2.97977 D5 -0.86026 -0.00026 -0.00935 -0.00974 -0.01910 -0.87936 D6 1.18383 0.00008 -0.00961 -0.00514 -0.01475 1.16908 D7 -0.91814 -0.00015 -0.01005 -0.00762 -0.01766 -0.93581 D8 1.18153 -0.00006 -0.00937 -0.00757 -0.01694 1.16460 D9 -3.05755 0.00028 -0.00963 -0.00297 -0.01259 -3.07014 D10 2.15352 -0.00010 0.00071 -0.01012 -0.00942 2.14410 D11 -0.96860 -0.00025 -0.00123 -0.01254 -0.01378 -0.98238 D12 0.03078 0.00006 0.00337 -0.01612 -0.01276 0.01803 D13 -3.09133 -0.00010 0.00142 -0.01854 -0.01712 -3.10845 D14 -2.02649 0.00003 0.00359 -0.01694 -0.01335 -2.03984 D15 1.13459 -0.00012 0.00165 -0.01936 -0.01771 1.11687 D16 -2.12129 0.00018 -0.00431 0.04111 0.03680 -2.08449 D17 1.02134 0.00013 -0.00434 0.03856 0.03421 1.05555 D18 2.06665 0.00025 -0.00450 0.04030 0.03580 2.10245 D19 -1.07391 0.00020 -0.00453 0.03775 0.03321 -1.04070 D20 0.00519 0.00022 -0.00384 0.03786 0.03402 0.03921 D21 -3.13537 0.00017 -0.00387 0.03530 0.03143 -3.10394 D22 -3.13445 -0.00010 -0.00046 -0.00214 -0.00260 -3.13705 D23 0.00394 -0.00007 0.00018 -0.00303 -0.00285 0.00109 D24 0.00607 -0.00005 -0.00042 0.00052 0.00009 0.00616 D25 -3.13873 -0.00001 0.00022 -0.00037 -0.00015 -3.13888 D26 -3.13146 -0.00014 -0.00077 -0.00364 -0.00441 -3.13587 D27 -0.01011 0.00002 0.00125 -0.00115 0.00010 -0.01001 D28 0.00672 0.00013 -0.00011 0.00197 0.00186 0.00858 D29 3.12806 0.00028 0.00192 0.00446 0.00637 3.13444 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.107703 0.001800 NO RMS Displacement 0.028987 0.001200 NO Predicted change in Energy=-4.593598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257142 0.717188 0.948149 2 6 0 -0.458399 -0.659825 0.925519 3 6 0 0.317544 -1.685570 0.135591 4 6 0 -0.126592 -2.309252 -0.935457 5 6 0 -0.213035 2.543755 -0.695507 6 6 0 0.281204 1.355524 -0.418473 7 1 0 -0.240592 1.373580 1.652726 8 1 0 -0.567522 -1.010131 1.948740 9 1 0 1.307421 -1.897919 0.504274 10 1 0 0.469213 -3.034508 -1.456380 11 1 0 -0.176382 2.953614 -1.686992 12 1 0 0.728162 0.765500 -1.198215 13 1 0 -0.672910 3.158707 0.056608 14 1 0 -1.106735 -2.122060 -1.333861 15 1 0 -1.450784 -0.537924 0.507834 16 1 0 1.275857 0.571303 1.300396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551992 0.000000 3 C 2.537154 1.509380 0.000000 4 C 3.585327 2.508772 1.316578 0.000000 5 C 2.501803 3.598730 4.342744 4.859704 0.000000 6 C 1.508545 2.532777 3.091369 3.723460 1.316401 7 H 1.083982 2.170485 3.460002 4.502770 2.623788 8 H 2.159834 1.087015 2.127691 3.193858 4.443850 9 H 2.852876 2.197373 1.077440 2.073262 4.845589 10 H 4.461161 3.488986 2.092130 1.073471 5.671103 11 H 3.483319 4.467851 5.008772 5.316488 1.073485 12 H 2.197970 2.819526 2.820530 3.202147 2.073827 13 H 2.760589 3.922016 4.945125 5.584016 1.074862 14 H 3.889609 2.768261 2.092458 1.074453 4.793331 15 H 2.164763 1.083581 2.140710 2.640867 3.532251 16 H 1.087723 2.159596 2.714519 3.906853 3.176632 6 7 8 9 10 6 C 0.000000 7 H 2.135992 0.000000 8 H 3.452587 2.424167 0.000000 9 H 3.534045 3.797103 2.527857 0.000000 10 H 4.514973 5.440735 4.094846 2.416318 0.000000 11 H 2.091033 3.695179 5.392848 5.526363 6.027236 12 H 1.075127 3.071825 3.838618 3.213691 3.817560 13 H 2.094637 2.433345 4.579354 5.448999 6.476843 14 H 3.854594 4.678611 3.507507 3.042553 1.825154 15 H 2.728182 2.535585 1.754805 3.075272 3.711800 16 H 2.135146 1.751400 2.513827 2.594584 4.610028 11 12 13 14 15 11 H 0.000000 12 H 2.417632 0.000000 13 H 1.824485 3.043850 0.000000 14 H 5.172303 3.423923 5.477965 0.000000 15 H 4.316503 3.058975 3.804442 2.453507 0.000000 16 H 4.087651 2.565295 3.469778 4.457607 3.048461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708714 0.954695 -0.254517 2 6 0 0.660565 0.914329 0.474951 3 6 0 1.689433 0.127680 -0.300188 4 6 0 2.301743 -0.952801 0.136868 5 6 0 -2.550314 -0.683069 0.175898 6 6 0 -1.355269 -0.407428 -0.302436 7 1 0 -1.365876 1.657138 0.245211 8 1 0 1.016081 1.933851 0.600597 9 1 0 1.914429 0.507388 -1.283079 10 1 0 3.029935 -1.470817 -0.457888 11 1 0 -2.965939 -1.671387 0.122494 12 1 0 -0.765470 -1.185243 -0.753033 13 1 0 -3.165346 0.067119 0.638803 14 1 0 2.101818 -1.362264 1.109914 15 1 0 0.525679 0.485017 1.460672 16 1 0 -0.549977 1.318752 -1.267141 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0921090 1.9128210 1.6495826 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 217.5495958385 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) = -231.692638520 A.U. after 10 cycles Convg = 0.8501D-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 0.001291771 -0.000518101 -0.000444660 2 6 -0.000498191 -0.000109792 0.000103582 3 6 0.000085388 -0.000143469 -0.000014888 4 6 0.000106741 0.000156387 0.000052752 5 6 0.000128802 -0.000059229 -0.000129329 6 6 -0.000383527 0.000573484 0.000197147 7 1 -0.000278394 0.000015249 0.000013859 8 1 0.000037831 0.000195717 -0.000086802 9 1 -0.000162267 -0.000131614 0.000084457 10 1 0.000048832 0.000113676 -0.000053291 11 1 -0.000117252 -0.000005778 -0.000022973 12 1 0.000146117 0.000050372 0.000089616 13 1 0.000040259 -0.000061942 -0.000015354 14 1 -0.000045864 -0.000051287 0.000060428 15 1 -0.000197215 -0.000181067 0.000123199 16 1 -0.000203030 0.000157394 0.000042255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291771 RMS 0.000267444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000470263 RMS 0.000142331 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.32D-05 DEPred=-4.59D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2160D-01 Trust test= 1.16D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00267 0.00359 0.00660 0.01721 0.01766 Eigenvalues --- 0.03187 0.03204 0.03216 0.03271 0.04218 Eigenvalues --- 0.04817 0.05425 0.05620 0.09175 0.09293 Eigenvalues --- 0.12738 0.13107 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16053 0.21830 0.22000 Eigenvalues --- 0.22446 0.25149 0.27590 0.31529 0.32049 Eigenvalues --- 0.35090 0.35264 0.35418 0.35920 0.36407 Eigenvalues --- 0.36446 0.36656 0.36667 0.36819 0.36821 Eigenvalues --- 0.63032 0.63190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.80848465D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19895 -0.16652 -0.03243 Iteration 1 RMS(Cart)= 0.02011131 RMS(Int)= 0.00020625 Iteration 2 RMS(Cart)= 0.00031158 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93284 0.00042 0.00031 0.00212 0.00244 2.93528 R2 2.85074 0.00010 -0.00009 0.00030 0.00021 2.85094 R3 2.04843 0.00015 -0.00051 -0.00006 -0.00057 2.04786 R4 2.05550 -0.00020 0.00045 -0.00017 0.00029 2.05579 R5 2.85231 -0.00001 -0.00012 -0.00013 -0.00025 2.85207 R6 2.05416 -0.00015 -0.00002 -0.00052 -0.00054 2.05362 R7 2.04767 0.00011 -0.00014 0.00021 0.00006 2.04773 R8 2.48797 -0.00019 0.00010 -0.00024 -0.00014 2.48784 R9 2.03607 -0.00009 0.00002 -0.00027 -0.00024 2.03582 R10 2.02857 -0.00002 0.00000 -0.00007 -0.00006 2.02850 R11 2.03042 0.00001 -0.00001 0.00002 0.00001 2.03044 R12 2.48764 -0.00010 0.00013 -0.00005 0.00008 2.48772 R13 2.02859 0.00002 0.00005 0.00010 0.00016 2.02875 R14 2.03119 -0.00006 -0.00001 -0.00021 -0.00023 2.03097 R15 2.03169 -0.00003 -0.00018 -0.00031 -0.00049 2.03120 A1 1.94936 0.00047 -0.00095 0.00170 0.00074 1.95010 A2 1.91245 -0.00039 0.00128 -0.00396 -0.00269 1.90976 A3 1.89391 0.00009 -0.00058 0.00306 0.00248 1.89639 A4 1.91764 -0.00019 0.00074 -0.00305 -0.00231 1.91533 A5 1.91260 -0.00007 -0.00050 0.00232 0.00181 1.91441 A6 1.87629 0.00008 0.00004 -0.00005 0.00000 1.87629 A7 1.95366 -0.00016 -0.00102 -0.00160 -0.00262 1.95104 A8 1.89493 -0.00007 0.00053 -0.00100 -0.00047 1.89446 A9 1.90504 0.00018 0.00012 0.00215 0.00227 1.90731 A10 1.90206 0.00011 0.00017 0.00024 0.00041 1.90247 A11 1.92360 0.00003 -0.00022 0.00080 0.00058 1.92419 A12 1.88300 -0.00008 0.00048 -0.00061 -0.00012 1.88288 A13 2.18249 -0.00003 0.00004 -0.00012 -0.00008 2.18241 A14 2.01214 0.00002 -0.00013 -0.00003 -0.00016 2.01198 A15 2.08855 0.00001 0.00009 0.00014 0.00023 2.08879 A16 2.12655 -0.00001 -0.00005 -0.00012 -0.00017 2.12639 A17 2.12568 -0.00001 -0.00008 -0.00018 -0.00026 2.12543 A18 2.03094 0.00002 0.00012 0.00030 0.00043 2.03137 A19 2.12490 0.00008 -0.00001 0.00059 0.00057 2.12548 A20 2.12915 -0.00008 0.00009 -0.00050 -0.00042 2.12874 A21 2.02913 0.00000 -0.00007 -0.00008 -0.00016 2.02897 A22 2.17318 0.00023 -0.00043 0.00074 0.00030 2.17348 A23 2.01688 -0.00017 0.00002 -0.00092 -0.00090 2.01598 A24 2.09303 -0.00007 0.00042 0.00019 0.00061 2.09364 D1 1.17436 0.00019 -0.00199 0.01343 0.01144 1.18580 D2 -3.00842 0.00018 -0.00206 0.01207 0.01001 -2.99841 D3 -0.95998 0.00014 -0.00111 0.01198 0.01087 -0.94911 D4 -2.97977 0.00000 -0.00080 0.00795 0.00715 -2.97262 D5 -0.87936 -0.00002 -0.00087 0.00659 0.00572 -0.87364 D6 1.16908 -0.00006 0.00007 0.00650 0.00658 1.17566 D7 -0.93581 -0.00007 -0.00037 0.00743 0.00706 -0.92875 D8 1.16460 -0.00009 -0.00044 0.00607 0.00563 1.17023 D9 -3.07014 -0.00013 0.00051 0.00598 0.00649 -3.06365 D10 2.14410 -0.00028 -0.00210 -0.01856 -0.02066 2.12343 D11 -0.98238 -0.00029 -0.00236 -0.01911 -0.02146 -1.00384 D12 0.01803 0.00002 -0.00359 -0.01256 -0.01616 0.00187 D13 -3.10845 0.00002 -0.00385 -0.01310 -0.01695 -3.12540 D14 -2.03984 0.00008 -0.00378 -0.01208 -0.01586 -2.05569 D15 1.11687 0.00008 -0.00404 -0.01262 -0.01666 1.10022 D16 -2.08449 0.00002 0.00867 0.02462 0.03329 -2.05120 D17 1.05555 -0.00002 0.00816 0.02180 0.02997 1.08552 D18 2.10245 0.00014 0.00853 0.02672 0.03525 2.13770 D19 -1.04070 0.00010 0.00803 0.02390 0.03193 -1.00877 D20 0.03921 0.00016 0.00797 0.02684 0.03481 0.07402 D21 -3.10394 0.00013 0.00747 0.02402 0.03149 -3.07245 D22 -3.13705 -0.00013 -0.00037 -0.00572 -0.00609 3.14004 D23 0.00109 -0.00009 -0.00062 -0.00470 -0.00532 -0.00423 D24 0.00616 -0.00010 0.00015 -0.00278 -0.00263 0.00353 D25 -3.13888 -0.00006 -0.00010 -0.00177 -0.00186 -3.14075 D26 -3.13587 0.00009 -0.00064 0.00273 0.00209 -3.13378 D27 -0.01001 0.00010 -0.00037 0.00328 0.00291 -0.00710 D28 0.00858 0.00000 0.00040 0.00038 0.00078 0.00936 D29 3.13444 0.00001 0.00067 0.00093 0.00160 3.13604 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.075954 0.001800 NO RMS Displacement 0.020090 0.001200 NO Predicted change in Energy=-1.823371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267676 0.714275 0.945391 2 6 0 -0.459154 -0.658391 0.931673 3 6 0 0.311345 -1.692386 0.147442 4 6 0 -0.121851 -2.292998 -0.941040 5 6 0 -0.224431 2.534480 -0.699413 6 6 0 0.283030 1.351921 -0.421798 7 1 0 -0.222148 1.374330 1.651625 8 1 0 -0.569192 -1.001480 1.956933 9 1 0 1.288401 -1.929342 0.534499 10 1 0 0.471543 -3.021624 -1.459938 11 1 0 -0.195331 2.943477 -1.691595 12 1 0 0.736191 0.766032 -1.200717 13 1 0 -0.689349 3.145046 0.053005 14 1 0 -1.089922 -2.081867 -1.356644 15 1 0 -1.451337 -0.533743 0.514234 16 1 0 1.288123 0.564252 1.291297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553281 0.000000 3 C 2.535872 1.509249 0.000000 4 C 3.571280 2.508539 1.316506 0.000000 5 C 2.502138 3.593043 4.344032 4.834609 0.000000 6 C 1.508654 2.534577 3.097200 3.703914 1.316446 7 H 1.083682 2.169437 3.457156 4.492356 2.621704 8 H 2.160412 1.086728 2.127665 3.204120 4.435994 9 H 2.863463 2.197045 1.077311 2.073228 4.872053 10 H 4.447933 3.488677 2.091939 1.073437 5.650935 11 H 3.483880 4.463698 5.012984 5.290501 1.073570 12 H 2.197263 2.829296 2.835815 3.187684 2.074008 13 H 2.760597 3.910394 4.940754 5.557202 1.074743 14 H 3.867925 2.767769 2.092253 1.074460 4.742540 15 H 2.167591 1.083615 2.141037 2.642032 3.520260 16 H 1.087875 2.162675 2.711995 3.890403 3.183165 6 7 8 9 10 6 C 0.000000 7 H 2.134196 0.000000 8 H 3.452991 2.420356 0.000000 9 H 3.562579 3.800523 2.516922 0.000000 10 H 4.499019 5.430234 4.103550 2.416220 0.000000 11 H 2.091474 3.693246 5.386485 5.558896 6.006731 12 H 1.074866 3.069902 3.846931 3.252837 3.805728 13 H 2.094338 2.430905 4.564324 5.467425 6.454803 14 H 3.814425 4.663476 3.523946 3.042385 1.825373 15 H 2.727621 2.538761 1.754520 3.074779 3.712731 16 H 2.136663 1.751280 2.518772 2.605908 4.592886 11 12 13 14 15 11 H 0.000000 12 H 2.418670 0.000000 13 H 1.824366 3.043631 0.000000 14 H 5.115327 3.386669 5.428460 0.000000 15 H 4.305148 3.068509 3.785082 2.455095 0.000000 16 H 4.093775 2.560367 3.479117 4.434934 3.051895 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702549 0.955388 -0.262057 2 6 0 0.660478 0.915693 0.481759 3 6 0 1.696844 0.135133 -0.289282 4 6 0 2.281553 -0.966516 0.132229 5 6 0 -2.544351 -0.680137 0.177853 6 6 0 -1.352807 -0.405105 -0.309602 7 1 0 -1.362153 1.659273 0.231740 8 1 0 1.011776 1.935510 0.614202 9 1 0 1.949968 0.536938 -1.256277 10 1 0 3.012816 -1.481950 -0.460940 11 1 0 -2.962277 -1.667663 0.126078 12 1 0 -0.768516 -1.181586 -0.768966 13 1 0 -3.153716 0.069881 0.648191 14 1 0 2.054097 -1.396954 1.090066 15 1 0 0.519167 0.482164 1.464766 16 1 0 -0.536178 1.317648 -1.274262 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0403880 1.9244485 1.6560350 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 217.6258290466 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) = -231.692657874 A.U. after 10 cycles Convg = 0.5041D-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 0.000439013 -0.000252360 -0.000258371 2 6 0.000215885 -0.000144595 -0.000011281 3 6 -0.000016204 -0.000145530 -0.000031730 4 6 0.000077587 0.000081261 0.000015169 5 6 0.000061444 -0.000192202 -0.000104034 6 6 -0.000003799 0.000285359 0.000235220 7 1 -0.000285694 0.000211374 0.000311793 8 1 0.000005011 0.000162687 0.000042119 9 1 -0.000042528 -0.000027630 -0.000017734 10 1 -0.000012061 0.000002175 -0.000031847 11 1 -0.000018617 -0.000056146 0.000042686 12 1 0.000061867 -0.000020852 -0.000169310 13 1 -0.000005214 0.000012932 0.000045095 14 1 -0.000021039 -0.000044299 0.000010183 15 1 -0.000009180 0.000156121 0.000062447 16 1 -0.000446470 -0.000028295 -0.000140406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446470 RMS 0.000155554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000461074 RMS 0.000109990 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.94D-05 DEPred=-1.82D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 9.58D-02 DXNew= 8.4853D-01 2.8733D-01 Trust test= 1.06D+00 RLast= 9.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00347 0.00663 0.01718 0.01778 Eigenvalues --- 0.03166 0.03206 0.03213 0.03273 0.04219 Eigenvalues --- 0.04843 0.05452 0.05578 0.09176 0.09552 Eigenvalues --- 0.12737 0.13024 0.15997 0.16000 0.16000 Eigenvalues --- 0.16004 0.16017 0.16159 0.21950 0.22000 Eigenvalues --- 0.22543 0.25903 0.27808 0.31585 0.32098 Eigenvalues --- 0.35172 0.35281 0.35437 0.36385 0.36440 Eigenvalues --- 0.36646 0.36657 0.36793 0.36819 0.38233 Eigenvalues --- 0.63091 0.63335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.62107652D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05942 -0.02391 -0.04045 0.00494 Iteration 1 RMS(Cart)= 0.00733486 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93528 -0.00013 0.00019 -0.00028 -0.00009 2.93519 R2 2.85094 -0.00003 -0.00002 -0.00009 -0.00010 2.85084 R3 2.04786 0.00046 -0.00008 0.00117 0.00109 2.04895 R4 2.05579 -0.00046 0.00006 -0.00118 -0.00112 2.05466 R5 2.85207 0.00011 -0.00007 0.00039 0.00032 2.85238 R6 2.05362 -0.00001 -0.00004 -0.00007 -0.00010 2.05351 R7 2.04773 0.00000 0.00000 -0.00005 -0.00004 2.04769 R8 2.48784 -0.00003 -0.00001 -0.00001 -0.00002 2.48782 R9 2.03582 -0.00004 -0.00002 -0.00010 -0.00012 2.03570 R10 2.02850 0.00001 -0.00001 0.00002 0.00002 2.02852 R11 2.03044 0.00001 0.00000 0.00001 0.00002 2.03045 R12 2.48772 -0.00022 0.00002 -0.00032 -0.00030 2.48742 R13 2.02875 -0.00006 0.00002 -0.00015 -0.00013 2.02862 R14 2.03097 0.00004 -0.00002 0.00011 0.00009 2.03106 R15 2.03120 0.00016 -0.00003 0.00035 0.00032 2.03152 A1 1.95010 0.00017 -0.00011 0.00066 0.00055 1.95065 A2 1.90976 -0.00014 -0.00011 -0.00090 -0.00102 1.90874 A3 1.89639 -0.00008 0.00024 -0.00083 -0.00059 1.89580 A4 1.91533 0.00001 -0.00009 0.00043 0.00035 1.91567 A5 1.91441 -0.00002 0.00008 0.00019 0.00027 1.91468 A6 1.87629 0.00006 0.00000 0.00042 0.00042 1.87671 A7 1.95104 0.00025 -0.00038 0.00108 0.00070 1.95174 A8 1.89446 -0.00017 0.00006 -0.00124 -0.00118 1.89328 A9 1.90731 -0.00019 0.00025 -0.00171 -0.00146 1.90585 A10 1.90247 0.00004 0.00014 0.00116 0.00130 1.90377 A11 1.92419 0.00001 -0.00007 0.00076 0.00069 1.92487 A12 1.88288 0.00005 0.00001 -0.00011 -0.00010 1.88278 A13 2.18241 0.00000 -0.00001 0.00001 -0.00001 2.18240 A14 2.01198 0.00003 -0.00003 0.00014 0.00011 2.01209 A15 2.08879 -0.00002 0.00004 -0.00015 -0.00011 2.08868 A16 2.12639 0.00003 -0.00002 0.00017 0.00015 2.12653 A17 2.12543 0.00000 -0.00002 -0.00001 -0.00003 2.12539 A18 2.03137 -0.00003 0.00004 -0.00016 -0.00012 2.03125 A19 2.12548 -0.00002 0.00005 -0.00011 -0.00006 2.12542 A20 2.12874 -0.00001 -0.00003 -0.00005 -0.00009 2.12865 A21 2.02897 0.00003 -0.00002 0.00017 0.00015 2.02912 A22 2.17348 0.00003 0.00002 -0.00002 -0.00001 2.17347 A23 2.01598 0.00007 -0.00010 0.00050 0.00040 2.01637 A24 2.09364 -0.00010 0.00009 -0.00050 -0.00041 2.09322 D1 1.18580 -0.00003 -0.00050 -0.00450 -0.00500 1.18080 D2 -2.99841 0.00007 -0.00052 -0.00321 -0.00373 -3.00214 D3 -0.94911 -0.00008 -0.00033 -0.00500 -0.00533 -0.95444 D4 -2.97262 0.00000 -0.00076 -0.00414 -0.00490 -2.97752 D5 -0.87364 0.00009 -0.00078 -0.00285 -0.00363 -0.87727 D6 1.17566 -0.00006 -0.00059 -0.00464 -0.00523 1.17044 D7 -0.92875 -0.00005 -0.00069 -0.00461 -0.00530 -0.93404 D8 1.17023 0.00004 -0.00071 -0.00331 -0.00403 1.16620 D9 -3.06365 -0.00011 -0.00052 -0.00510 -0.00562 -3.06928 D10 2.12343 -0.00006 -0.00153 -0.00660 -0.00812 2.11531 D11 -1.00384 -0.00002 -0.00182 -0.00438 -0.00620 -1.01004 D12 0.00187 0.00000 -0.00125 -0.00619 -0.00744 -0.00557 D13 -3.12540 0.00004 -0.00155 -0.00397 -0.00551 -3.13092 D14 -2.05569 -0.00007 -0.00125 -0.00708 -0.00832 -2.06402 D15 1.10022 -0.00003 -0.00154 -0.00486 -0.00640 1.09382 D16 -2.05120 0.00003 0.00308 0.00620 0.00928 -2.04192 D17 1.08552 0.00001 0.00279 0.00511 0.00789 1.09341 D18 2.13770 0.00006 0.00315 0.00630 0.00945 2.14715 D19 -1.00877 0.00004 0.00286 0.00521 0.00807 -1.00070 D20 0.07402 -0.00003 0.00309 0.00529 0.00838 0.08240 D21 -3.07245 -0.00005 0.00280 0.00419 0.00700 -3.06545 D22 3.14004 -0.00002 -0.00048 -0.00116 -0.00164 3.13840 D23 -0.00423 -0.00005 -0.00041 -0.00212 -0.00253 -0.00676 D24 0.00353 -0.00001 -0.00017 -0.00003 -0.00020 0.00333 D25 -3.14075 -0.00003 -0.00011 -0.00099 -0.00109 3.14135 D26 -3.13378 0.00004 -0.00007 0.00205 0.00198 -3.13180 D27 -0.00710 0.00001 0.00024 -0.00025 -0.00002 -0.00712 D28 0.00936 0.00003 0.00011 0.00143 0.00154 0.01090 D29 3.13604 -0.00001 0.00041 -0.00088 -0.00046 3.13558 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.024126 0.001800 NO RMS Displacement 0.007338 0.001200 NO Predicted change in Energy=-2.817198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269403 0.714320 0.947227 2 6 0 -0.457475 -0.658284 0.935112 3 6 0 0.309994 -1.692807 0.148288 4 6 0 -0.122971 -2.285828 -0.944428 5 6 0 -0.227274 2.528263 -0.702819 6 6 0 0.287182 1.349953 -0.420811 7 1 0 -0.222316 1.375288 1.652172 8 1 0 -0.565025 -1.000102 1.961002 9 1 0 1.285006 -1.936012 0.536440 10 1 0 0.468611 -3.014119 -1.465876 11 1 0 -0.197594 2.935092 -1.695799 12 1 0 0.746869 0.765582 -1.197275 13 1 0 -0.699188 3.137174 0.046644 14 1 0 -1.089494 -2.069100 -1.360774 15 1 0 -1.450716 -0.531844 0.520800 16 1 0 1.288580 0.564405 1.295051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553236 0.000000 3 C 2.536575 1.509416 0.000000 4 C 3.568361 2.508677 1.316495 0.000000 5 C 2.501945 3.590249 4.339409 4.821278 0.000000 6 C 1.508600 2.534967 3.095607 3.696119 1.316285 7 H 1.084257 2.169076 3.458067 4.489540 2.622090 8 H 2.159457 1.086672 2.128716 3.207807 4.433889 9 H 2.867831 2.197217 1.077246 2.073099 4.873653 10 H 4.445673 3.488888 2.092021 1.073446 5.637775 11 H 3.483605 4.461119 5.007570 5.275237 1.073499 12 H 2.197611 2.832828 2.836385 3.183026 2.073761 13 H 2.760333 3.905548 4.935332 5.542851 1.074789 14 H 3.862758 2.767841 2.092231 1.074468 4.723565 15 H 2.166466 1.083591 2.141658 2.643153 3.515439 16 H 1.087280 2.161766 2.714351 3.889931 3.185284 6 7 8 9 10 6 C 0.000000 7 H 2.134827 0.000000 8 H 3.452832 2.419773 0.000000 9 H 3.565045 3.805468 2.515535 0.000000 10 H 4.491124 5.428305 4.107087 2.416213 0.000000 11 H 2.091236 3.693577 5.384510 5.559554 5.990810 12 H 1.075034 3.070898 3.848821 3.254837 3.799435 13 H 2.094183 2.430919 4.560682 5.469382 6.441264 14 H 3.803772 4.657644 3.528743 3.042266 1.825322 15 H 2.729117 2.534980 1.754394 3.075078 3.713810 16 H 2.136367 1.751535 2.515357 2.612965 4.593571 11 12 13 14 15 11 H 0.000000 12 H 2.418121 0.000000 13 H 1.824430 3.043496 0.000000 14 H 5.094081 3.381476 5.407259 0.000000 15 H 4.301543 3.076439 3.775092 2.456411 0.000000 16 H 4.095614 2.558439 3.482654 4.432154 3.050404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702178 0.957890 -0.262448 2 6 0 0.660652 0.918202 0.481635 3 6 0 1.697230 0.135431 -0.287202 4 6 0 2.273692 -0.971180 0.132637 5 6 0 -2.538716 -0.682657 0.179663 6 6 0 -1.351064 -0.403044 -0.314207 7 1 0 -1.362471 1.660174 0.233963 8 1 0 1.011199 1.938369 0.612911 9 1 0 1.956956 0.539301 -1.251511 10 1 0 3.004420 -1.488821 -0.459283 11 1 0 -2.954953 -1.670721 0.126023 12 1 0 -0.768484 -1.176653 -0.780928 13 1 0 -3.146260 0.063977 0.657783 14 1 0 2.040270 -1.403348 1.088266 15 1 0 0.517179 0.486650 1.465174 16 1 0 -0.535554 1.323217 -1.272869 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056185 1.9314472 1.6597130 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 217.6748092402 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) = -231.692660637 A.U. after 9 cycles Convg = 0.6362D-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 0.000196202 -0.000044139 -0.000105766 2 6 0.000022041 -0.000042930 -0.000073657 3 6 -0.000034441 0.000013994 0.000058185 4 6 -0.000029531 0.000002980 0.000064913 5 6 -0.000036361 0.000002186 -0.000048933 6 6 -0.000043663 -0.000014742 0.000130481 7 1 -0.000063069 0.000018605 0.000030766 8 1 0.000010833 0.000000548 0.000005917 9 1 0.000013700 0.000003201 -0.000013182 10 1 -0.000005700 -0.000002934 -0.000005005 11 1 0.000014868 0.000001663 0.000010983 12 1 0.000027558 0.000028376 -0.000022974 13 1 0.000001638 0.000009664 0.000009167 14 1 0.000007166 0.000002590 -0.000017222 15 1 -0.000025323 0.000004725 -0.000020273 16 1 -0.000055917 0.000016212 -0.000003400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196202 RMS 0.000046865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000135238 RMS 0.000034838 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.76D-06 DEPred=-2.82D-06 R= 9.81D-01 SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.4853D-01 9.2876D-02 Trust test= 9.81D-01 RLast= 3.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00357 0.00664 0.01729 0.01801 Eigenvalues --- 0.03183 0.03212 0.03215 0.03336 0.04197 Eigenvalues --- 0.04952 0.05473 0.05541 0.09174 0.09664 Eigenvalues --- 0.12717 0.13001 0.15986 0.15998 0.16000 Eigenvalues --- 0.16008 0.16017 0.16129 0.21894 0.22037 Eigenvalues --- 0.22748 0.24943 0.27951 0.31593 0.32139 Eigenvalues --- 0.35175 0.35263 0.35362 0.36373 0.36395 Eigenvalues --- 0.36575 0.36656 0.36719 0.36818 0.36933 Eigenvalues --- 0.63077 0.63514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.14274769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02292 0.02271 -0.11551 0.05575 0.01412 Iteration 1 RMS(Cart)= 0.00194728 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93519 0.00004 0.00000 0.00004 0.00004 2.93523 R2 2.85084 -0.00006 0.00004 -0.00028 -0.00024 2.85060 R3 2.04895 0.00006 0.00019 0.00009 0.00028 2.04923 R4 2.05466 -0.00006 -0.00018 -0.00008 -0.00026 2.05440 R5 2.85238 -0.00008 0.00003 -0.00030 -0.00027 2.85211 R6 2.05351 0.00000 -0.00002 0.00004 0.00002 2.05353 R7 2.04769 0.00003 0.00006 0.00002 0.00008 2.04777 R8 2.48782 -0.00003 -0.00005 0.00001 -0.00004 2.48778 R9 2.03570 0.00001 -0.00003 0.00003 0.00001 2.03571 R10 2.02852 0.00000 -0.00001 0.00001 0.00000 2.02852 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R12 2.48742 0.00003 -0.00005 0.00007 0.00001 2.48743 R13 2.02862 -0.00001 -0.00002 -0.00002 -0.00004 2.02858 R14 2.03106 0.00001 -0.00001 0.00005 0.00004 2.03110 R15 2.03152 0.00001 0.00006 0.00004 0.00010 2.03162 A1 1.95065 0.00010 0.00038 -0.00003 0.00035 1.95100 A2 1.90874 -0.00007 -0.00064 -0.00017 -0.00081 1.90793 A3 1.89580 0.00000 0.00035 0.00002 0.00037 1.89617 A4 1.91567 -0.00003 -0.00038 0.00004 -0.00033 1.91534 A5 1.91468 -0.00001 0.00028 0.00008 0.00036 1.91504 A6 1.87671 0.00002 -0.00001 0.00006 0.00006 1.87677 A7 1.95174 0.00014 0.00024 0.00042 0.00066 1.95240 A8 1.89328 -0.00005 -0.00024 -0.00022 -0.00045 1.89283 A9 1.90585 -0.00003 0.00005 -0.00012 -0.00007 1.90578 A10 1.90377 -0.00005 0.00001 -0.00014 -0.00013 1.90364 A11 1.92487 -0.00004 0.00010 -0.00012 -0.00002 1.92485 A12 1.88278 0.00002 -0.00019 0.00018 -0.00001 1.88277 A13 2.18240 -0.00005 -0.00002 -0.00019 -0.00022 2.18219 A14 2.01209 0.00003 0.00004 0.00013 0.00017 2.01226 A15 2.08868 0.00001 -0.00002 0.00007 0.00005 2.08873 A16 2.12653 0.00000 0.00001 0.00002 0.00003 2.12656 A17 2.12539 0.00001 0.00002 0.00006 0.00008 2.12547 A18 2.03125 -0.00001 -0.00003 -0.00008 -0.00011 2.03115 A19 2.12542 0.00000 0.00003 -0.00007 -0.00004 2.12538 A20 2.12865 0.00000 -0.00006 0.00007 0.00001 2.12866 A21 2.02912 0.00000 0.00002 0.00000 0.00003 2.02914 A22 2.17347 0.00002 0.00019 -0.00012 0.00007 2.17354 A23 2.01637 0.00002 -0.00005 0.00025 0.00020 2.01657 A24 2.09322 -0.00004 -0.00013 -0.00013 -0.00026 2.09296 D1 1.18080 0.00004 0.00090 0.00009 0.00099 1.18178 D2 -3.00214 0.00003 0.00090 0.00003 0.00093 -3.00121 D3 -0.95444 0.00002 0.00057 0.00006 0.00062 -0.95381 D4 -2.97752 0.00001 0.00023 0.00001 0.00024 -2.97728 D5 -0.87727 0.00000 0.00024 -0.00005 0.00019 -0.87708 D6 1.17044 -0.00001 -0.00010 -0.00003 -0.00013 1.17031 D7 -0.93404 -0.00001 0.00007 0.00000 0.00006 -0.93398 D8 1.16620 -0.00001 0.00007 -0.00006 0.00001 1.16621 D9 -3.06928 -0.00003 -0.00027 -0.00004 -0.00030 -3.06958 D10 2.11531 -0.00005 -0.00037 -0.00236 -0.00273 2.11258 D11 -1.01004 -0.00006 -0.00033 -0.00296 -0.00328 -1.01332 D12 -0.00557 0.00001 0.00044 -0.00214 -0.00170 -0.00727 D13 -3.13092 0.00000 0.00049 -0.00274 -0.00225 -3.13317 D14 -2.06402 0.00001 0.00051 -0.00230 -0.00179 -2.06581 D15 1.09382 0.00000 0.00056 -0.00290 -0.00234 1.09148 D16 -2.04192 -0.00003 -0.00143 -0.00053 -0.00196 -2.04388 D17 1.09341 -0.00002 -0.00143 -0.00013 -0.00157 1.09184 D18 2.14715 -0.00002 -0.00129 -0.00043 -0.00172 2.14543 D19 -1.00070 -0.00001 -0.00130 -0.00003 -0.00133 -1.00203 D20 0.08240 0.00000 -0.00112 -0.00049 -0.00161 0.08079 D21 -3.06545 0.00001 -0.00113 -0.00009 -0.00122 -3.06667 D22 3.13840 0.00001 -0.00020 0.00049 0.00030 3.13870 D23 -0.00676 0.00002 -0.00008 0.00061 0.00053 -0.00623 D24 0.00333 0.00000 -0.00019 0.00008 -0.00011 0.00321 D25 3.14135 0.00001 -0.00007 0.00019 0.00012 3.14147 D26 -3.13180 -0.00002 0.00034 -0.00114 -0.00079 -3.13259 D27 -0.00712 -0.00001 0.00030 -0.00051 -0.00021 -0.00733 D28 0.01090 0.00000 -0.00007 0.00017 0.00009 0.01099 D29 3.13558 0.00001 -0.00012 0.00079 0.00067 3.13625 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007266 0.001800 NO RMS Displacement 0.001947 0.001200 NO Predicted change in Energy=-4.112974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270267 0.714430 0.946798 2 6 0 -0.457034 -0.657968 0.933989 3 6 0 0.309958 -1.693237 0.147960 4 6 0 -0.123940 -2.287519 -0.943676 5 6 0 -0.228174 2.528624 -0.702346 6 6 0 0.288389 1.351170 -0.420581 7 1 0 -0.222306 1.374862 1.651877 8 1 0 -0.565227 -0.999461 1.959932 9 1 0 1.285166 -1.936197 0.535782 10 1 0 0.467083 -3.016582 -1.464684 11 1 0 -0.197441 2.936542 -1.694824 12 1 0 0.750714 0.768759 -1.197023 13 1 0 -0.702241 3.136036 0.047007 14 1 0 -1.090634 -2.071012 -1.359747 15 1 0 -1.450069 -0.531039 0.519218 16 1 0 1.289081 0.564573 1.295270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553257 0.000000 3 C 2.537041 1.509271 0.000000 4 C 3.569452 2.508388 1.316475 0.000000 5 C 2.501883 3.589476 4.340129 4.823312 0.000000 6 C 1.508473 2.535183 3.097114 3.699148 1.316293 7 H 1.084405 2.168607 3.458078 4.489944 2.621749 8 H 2.159147 1.086683 2.128501 3.206986 4.432687 9 H 2.867888 2.197202 1.077250 2.073114 4.874196 10 H 4.446846 3.488651 2.092021 1.073448 5.640377 11 H 3.483490 4.460780 5.008808 5.278299 1.073478 12 H 2.197669 2.834682 2.839836 3.189050 2.073657 13 H 2.760357 3.904015 4.935242 5.543539 1.074811 14 H 3.864051 2.767556 2.092259 1.074471 4.725745 15 H 2.166466 1.083635 2.141549 2.642707 3.513799 16 H 1.087140 2.161955 2.715273 3.891520 3.185911 6 7 8 9 10 6 C 0.000000 7 H 2.134585 0.000000 8 H 3.452676 2.418657 0.000000 9 H 3.565807 3.805424 2.515875 0.000000 10 H 4.494368 5.428903 4.106389 2.416269 0.000000 11 H 2.091204 3.693220 5.383738 5.560334 5.994518 12 H 1.075086 3.070890 3.850282 3.256538 3.805377 13 H 2.094214 2.430572 4.558551 5.469574 6.442611 14 H 3.807238 4.658102 3.527682 3.042307 1.825266 15 H 2.729134 2.534320 1.754429 3.075102 3.713390 16 H 2.136414 1.751578 2.515241 2.613558 4.595400 11 12 13 14 15 11 H 0.000000 12 H 2.417869 0.000000 13 H 1.824445 3.043467 0.000000 14 H 5.097614 3.388412 5.407694 0.000000 15 H 4.300603 3.078702 3.772223 2.455854 0.000000 16 H 4.095931 2.557940 3.483669 4.433787 3.050502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702470 0.957595 -0.262525 2 6 0 0.660243 0.916912 0.481765 3 6 0 1.697587 0.135586 -0.287227 4 6 0 2.275525 -0.970170 0.132769 5 6 0 -2.538973 -0.682649 0.180502 6 6 0 -1.352257 -0.402723 -0.315455 7 1 0 -1.362276 1.659562 0.235303 8 1 0 1.010324 1.937086 0.614317 9 1 0 1.956884 0.539816 -1.251504 10 1 0 3.007024 -1.486886 -0.459013 11 1 0 -2.956142 -1.670205 0.125199 12 1 0 -0.771548 -1.175841 -0.785428 13 1 0 -3.145095 0.063409 0.661368 14 1 0 2.042512 -1.402741 1.088318 15 1 0 0.516469 0.484231 1.464811 16 1 0 -0.536085 1.324264 -1.272348 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0106397 1.9298159 1.6590847 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 217.6595278314 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) = -231.692661104 A.U. after 9 cycles Convg = 0.2126D-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 -0.000059777 0.000033242 0.000002814 2 6 0.000001238 -0.000005416 -0.000009128 3 6 -0.000010268 0.000019441 0.000016473 4 6 -0.000004208 -0.000009262 0.000006103 5 6 0.000013001 0.000025115 0.000000159 6 6 0.000040742 -0.000026435 0.000024754 7 1 0.000020927 -0.000013578 -0.000014246 8 1 -0.000006764 -0.000016295 0.000005996 9 1 0.000008731 0.000004313 -0.000012615 10 1 -0.000002978 -0.000004833 -0.000000305 11 1 -0.000019237 -0.000006213 -0.000008086 12 1 -0.000005779 0.000009106 -0.000001259 13 1 -0.000008271 -0.000008656 -0.000004562 14 1 0.000005132 0.000004214 -0.000003156 15 1 0.000005839 0.000004954 -0.000004033 16 1 0.000021672 -0.000009697 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059777 RMS 0.000016057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027038 RMS 0.000008378 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.67D-07 DEPred=-4.11D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.51D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00235 0.00342 0.00493 0.01724 0.01857 Eigenvalues --- 0.03184 0.03213 0.03215 0.03566 0.04213 Eigenvalues --- 0.05233 0.05484 0.05728 0.09166 0.09744 Eigenvalues --- 0.12675 0.13179 0.15883 0.15998 0.16001 Eigenvalues --- 0.16008 0.16034 0.16065 0.21814 0.22055 Eigenvalues --- 0.22751 0.25165 0.28035 0.31583 0.32117 Eigenvalues --- 0.35154 0.35289 0.35531 0.36392 0.36451 Eigenvalues --- 0.36656 0.36667 0.36797 0.36822 0.38662 Eigenvalues --- 0.63139 0.63721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94210333D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04666 -0.01166 -0.04248 -0.00180 0.00927 Iteration 1 RMS(Cart)= 0.00110312 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93523 0.00000 -0.00003 0.00005 0.00002 2.93525 R2 2.85060 -0.00001 -0.00001 -0.00007 -0.00008 2.85052 R3 2.04923 -0.00003 0.00007 -0.00008 -0.00001 2.04922 R4 2.05440 0.00002 -0.00007 0.00006 -0.00001 2.05439 R5 2.85211 -0.00001 0.00001 -0.00010 -0.00009 2.85202 R6 2.05353 0.00001 0.00000 0.00003 0.00003 2.05357 R7 2.04777 0.00000 0.00001 0.00000 0.00001 2.04778 R8 2.48778 0.00000 0.00000 0.00000 0.00000 2.48777 R9 2.03571 0.00000 0.00000 0.00001 0.00001 2.03571 R10 2.02852 0.00000 0.00000 0.00000 0.00001 2.02853 R11 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R12 2.48743 0.00002 -0.00002 0.00004 0.00002 2.48746 R13 2.02858 0.00000 -0.00001 0.00001 0.00000 2.02858 R14 2.03110 0.00000 0.00001 -0.00001 0.00000 2.03109 R15 2.03162 -0.00001 0.00002 -0.00002 0.00001 2.03162 A1 1.95100 -0.00001 0.00007 -0.00004 0.00003 1.95103 A2 1.90793 0.00000 -0.00009 -0.00004 -0.00012 1.90781 A3 1.89617 0.00000 -0.00002 0.00007 0.00004 1.89621 A4 1.91534 0.00001 -0.00001 0.00002 0.00001 1.91535 A5 1.91504 0.00000 0.00003 -0.00001 0.00002 1.91506 A6 1.87677 0.00000 0.00002 0.00001 0.00002 1.87679 A7 1.95240 0.00000 0.00013 0.00000 0.00013 1.95253 A8 1.89283 0.00001 -0.00008 0.00009 0.00001 1.89284 A9 1.90578 0.00000 -0.00009 0.00002 -0.00007 1.90571 A10 1.90364 -0.00001 0.00002 -0.00005 -0.00004 1.90360 A11 1.92485 0.00000 0.00004 -0.00007 -0.00003 1.92482 A12 1.88277 0.00000 -0.00002 0.00001 0.00000 1.88277 A13 2.18219 0.00000 -0.00001 -0.00004 -0.00005 2.18213 A14 2.01226 0.00001 0.00002 0.00007 0.00009 2.01235 A15 2.08873 -0.00001 -0.00001 -0.00003 -0.00004 2.08869 A16 2.12656 0.00000 0.00001 0.00002 0.00003 2.12659 A17 2.12547 0.00000 0.00001 0.00000 0.00001 2.12548 A18 2.03115 0.00000 -0.00002 -0.00002 -0.00004 2.03111 A19 2.12538 0.00000 -0.00001 0.00002 0.00001 2.12539 A20 2.12866 0.00000 0.00000 -0.00002 -0.00002 2.12864 A21 2.02914 0.00000 0.00001 0.00000 0.00001 2.02915 A22 2.17354 0.00000 0.00001 0.00001 0.00002 2.17357 A23 2.01657 0.00001 0.00004 0.00005 0.00009 2.01666 A24 2.09296 -0.00001 -0.00005 -0.00007 -0.00012 2.09284 D1 1.18178 0.00000 -0.00001 -0.00041 -0.00042 1.18137 D2 -3.00121 -0.00001 0.00004 -0.00042 -0.00038 -3.00158 D3 -0.95381 0.00000 -0.00008 -0.00034 -0.00041 -0.95423 D4 -2.97728 0.00000 -0.00003 -0.00044 -0.00047 -2.97775 D5 -0.87708 0.00000 0.00002 -0.00045 -0.00043 -0.87751 D6 1.17031 0.00000 -0.00010 -0.00037 -0.00047 1.16984 D7 -0.93398 0.00000 -0.00007 -0.00042 -0.00049 -0.93447 D8 1.16621 0.00000 -0.00003 -0.00042 -0.00045 1.16577 D9 -3.06958 0.00000 -0.00014 -0.00034 -0.00048 -3.07006 D10 2.11258 -0.00001 -0.00017 -0.00177 -0.00194 2.11064 D11 -1.01332 0.00000 -0.00008 -0.00122 -0.00130 -1.01462 D12 -0.00727 -0.00001 -0.00010 -0.00171 -0.00181 -0.00908 D13 -3.13317 0.00000 -0.00001 -0.00116 -0.00117 -3.13434 D14 -2.06581 -0.00001 -0.00013 -0.00172 -0.00185 -2.06766 D15 1.09148 0.00000 -0.00004 -0.00117 -0.00121 1.09026 D16 -2.04388 0.00000 -0.00036 -0.00065 -0.00101 -2.04489 D17 1.09184 0.00000 -0.00034 -0.00061 -0.00095 1.09089 D18 2.14543 -0.00001 -0.00034 -0.00074 -0.00108 2.14435 D19 -1.00203 -0.00001 -0.00033 -0.00069 -0.00102 -1.00305 D20 0.08079 -0.00001 -0.00036 -0.00068 -0.00104 0.07975 D21 -3.06667 -0.00001 -0.00034 -0.00064 -0.00097 -3.06765 D22 3.13870 0.00000 0.00003 0.00013 0.00015 3.13885 D23 -0.00623 0.00001 0.00000 0.00025 0.00025 -0.00598 D24 0.00321 0.00000 0.00001 0.00008 0.00009 0.00330 D25 3.14147 0.00001 -0.00002 0.00020 0.00019 -3.14153 D26 -3.13259 0.00002 0.00006 0.00080 0.00086 -3.13173 D27 -0.00733 0.00001 -0.00003 0.00022 0.00019 -0.00714 D28 0.01099 0.00000 0.00003 0.00004 0.00008 0.01107 D29 3.13625 -0.00002 -0.00006 -0.00053 -0.00059 3.13566 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004920 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-7.840343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270694 0.714550 0.947118 2 6 0 -0.456855 -0.657725 0.933788 3 6 0 0.309883 -1.692978 0.147583 4 6 0 -0.124598 -2.287610 -0.943627 5 6 0 -0.228420 2.528157 -0.702446 6 6 0 0.289618 1.351472 -0.420116 7 1 0 -0.222222 1.374904 1.652025 8 1 0 -0.565274 -0.999520 1.959625 9 1 0 1.285377 -1.935711 0.534836 10 1 0 0.466161 -3.016780 -1.464792 11 1 0 -0.197698 2.935902 -1.694997 12 1 0 0.753318 0.769691 -1.196215 13 1 0 -0.704368 3.134759 0.046368 14 1 0 -1.091511 -2.071243 -1.359252 15 1 0 -1.449806 -0.530411 0.518925 16 1 0 1.289295 0.564524 1.296130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553269 0.000000 3 C 2.537122 1.509223 0.000000 4 C 3.569894 2.508308 1.316472 0.000000 5 C 2.501868 3.588772 4.339390 4.822921 0.000000 6 C 1.508428 2.535182 3.096994 3.699805 1.316306 7 H 1.084402 2.168524 3.458090 4.490095 2.621749 8 H 2.159178 1.086702 2.128445 3.206594 4.432222 9 H 2.867655 2.197222 1.077253 2.073093 4.873250 10 H 4.447285 3.488594 2.092039 1.073451 5.640031 11 H 3.483471 4.460025 5.007922 5.277782 1.073480 12 H 2.197691 2.835303 2.840277 3.190867 2.073600 13 H 2.760345 3.902782 4.934166 5.542410 1.074809 14 H 3.864659 2.767464 2.092257 1.074468 4.725548 15 H 2.166425 1.083639 2.141486 2.642534 3.512601 16 H 1.087136 2.161995 2.715644 3.892335 3.186474 6 7 8 9 10 6 C 0.000000 7 H 2.134549 0.000000 8 H 3.452704 2.418716 0.000000 9 H 3.564974 3.805410 2.516225 0.000000 10 H 4.494902 5.429117 4.106072 2.416265 0.000000 11 H 2.091225 3.693221 5.383207 5.559163 5.994008 12 H 1.075089 3.070901 3.850730 3.255584 3.806831 13 H 2.094213 2.430574 4.557648 5.468762 6.441675 14 H 3.808474 4.658260 3.527104 3.042291 1.825246 15 H 2.729263 2.533990 1.754445 3.075118 3.713233 16 H 2.136385 1.751588 2.515130 2.613572 4.596300 11 12 13 14 15 11 H 0.000000 12 H 2.417785 0.000000 13 H 1.824448 3.043420 0.000000 14 H 5.097365 3.391295 5.406302 0.000000 15 H 4.299367 3.079891 3.769941 2.455624 0.000000 16 H 4.096514 2.557567 3.484638 4.434699 3.050509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702696 0.957904 -0.262449 2 6 0 0.659992 0.916623 0.481876 3 6 0 1.697306 0.135492 -0.287258 4 6 0 2.275784 -0.969917 0.132898 5 6 0 -2.538363 -0.683147 0.180973 6 6 0 -1.352494 -0.402315 -0.316529 7 1 0 -1.362449 1.659450 0.236035 8 1 0 1.010263 1.936685 0.614936 9 1 0 1.956192 0.539502 -1.251741 10 1 0 3.007367 -1.486516 -0.458887 11 1 0 -2.955246 -1.670812 0.125421 12 1 0 -0.772363 -1.174834 -0.788206 13 1 0 -3.143731 0.062097 0.664042 14 1 0 2.043096 -1.402385 1.088570 15 1 0 0.516021 0.483523 1.464713 16 1 0 -0.536324 1.325451 -1.271951 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090055 1.9299429 1.6593097 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 217.6608391079 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) = -231.692661187 A.U. after 8 cycles Convg = 0.6958D-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 -0.000042748 0.000030454 0.000032123 2 6 -0.000006980 0.000012189 0.000001424 3 6 0.000003891 0.000004282 -0.000007234 4 6 0.000001643 -0.000007838 -0.000006516 5 6 -0.000026865 -0.000009242 0.000001175 6 6 -0.000005607 -0.000023426 -0.000024578 7 1 0.000024878 -0.000007316 -0.000012451 8 1 -0.000004032 -0.000005309 -0.000000164 9 1 0.000003034 0.000002572 -0.000002254 10 1 -0.000000455 -0.000001488 0.000002348 11 1 0.000007056 0.000004643 -0.000000183 12 1 0.000008671 0.000007241 0.000008353 13 1 0.000010318 0.000003543 0.000000958 14 1 0.000000233 0.000001403 0.000000904 15 1 0.000006907 0.000001502 -0.000001220 16 1 0.000020056 -0.000013211 0.000007315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042748 RMS 0.000013027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037588 RMS 0.000008544 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.35D-08 DEPred=-7.84D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.93D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00219 0.00284 0.00389 0.01725 0.01939 Eigenvalues --- 0.03174 0.03212 0.03229 0.04187 0.04477 Eigenvalues --- 0.05165 0.05492 0.05677 0.09159 0.09742 Eigenvalues --- 0.12850 0.13245 0.15942 0.15998 0.16003 Eigenvalues --- 0.16004 0.16024 0.16079 0.21822 0.22165 Eigenvalues --- 0.22723 0.27168 0.29278 0.31568 0.33076 Eigenvalues --- 0.35175 0.35288 0.35588 0.36390 0.36476 Eigenvalues --- 0.36656 0.36661 0.36800 0.36821 0.38747 Eigenvalues --- 0.63135 0.63637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.10085023D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08849 -0.03507 -0.06008 -0.00029 0.00694 Iteration 1 RMS(Cart)= 0.00059730 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93525 -0.00001 -0.00001 -0.00001 -0.00002 2.93523 R2 2.85052 0.00001 -0.00002 0.00001 -0.00001 2.85051 R3 2.04922 -0.00002 0.00001 -0.00005 -0.00004 2.04918 R4 2.05439 0.00002 -0.00001 0.00004 0.00004 2.05443 R5 2.85202 0.00001 -0.00002 0.00004 0.00001 2.85203 R6 2.05357 0.00000 0.00001 0.00000 0.00001 2.05358 R7 2.04778 -0.00001 0.00000 -0.00001 -0.00001 2.04777 R8 2.48777 0.00001 0.00000 0.00001 0.00000 2.48778 R9 2.03571 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.48746 0.00000 0.00000 0.00000 0.00001 2.48746 R13 2.02858 0.00000 0.00000 0.00001 0.00000 2.02859 R14 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03109 R15 2.03162 -0.00001 0.00001 -0.00002 -0.00001 2.03161 A1 1.95103 -0.00004 0.00001 -0.00014 -0.00012 1.95091 A2 1.90781 0.00002 -0.00003 0.00010 0.00007 1.90788 A3 1.89621 0.00000 0.00001 -0.00007 -0.00006 1.89616 A4 1.91535 0.00001 0.00000 0.00006 0.00005 1.91540 A5 1.91506 0.00001 0.00001 0.00005 0.00005 1.91511 A6 1.87679 -0.00001 0.00000 0.00000 0.00000 1.87680 A7 1.95253 -0.00002 0.00006 -0.00005 0.00001 1.95254 A8 1.89284 0.00001 -0.00001 0.00004 0.00003 1.89287 A9 1.90571 0.00000 -0.00002 -0.00003 -0.00005 1.90566 A10 1.90360 0.00000 -0.00002 0.00002 0.00000 1.90360 A11 1.92482 0.00000 -0.00001 0.00002 0.00001 1.92483 A12 1.88277 0.00000 0.00000 0.00001 0.00001 1.88277 A13 2.18213 0.00001 -0.00002 0.00003 0.00002 2.18215 A14 2.01235 0.00000 0.00002 0.00000 0.00002 2.01237 A15 2.08869 0.00000 0.00000 -0.00003 -0.00004 2.08866 A16 2.12659 0.00000 0.00000 0.00001 0.00001 2.12660 A17 2.12548 0.00000 0.00001 -0.00001 -0.00001 2.12547 A18 2.03111 0.00000 -0.00001 0.00001 0.00000 2.03111 A19 2.12539 0.00000 0.00000 0.00001 0.00001 2.12540 A20 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A21 2.02915 0.00000 0.00000 0.00000 0.00000 2.02916 A22 2.17357 -0.00001 0.00000 -0.00002 -0.00001 2.17355 A23 2.01666 0.00000 0.00002 0.00002 0.00004 2.01670 A24 2.09284 0.00001 -0.00003 0.00000 -0.00003 2.09282 D1 1.18137 0.00000 -0.00003 0.00000 -0.00003 1.18133 D2 -3.00158 0.00000 -0.00003 0.00002 -0.00001 -3.00159 D3 -0.95423 0.00000 -0.00004 0.00003 -0.00002 -0.95424 D4 -2.97775 0.00000 -0.00005 0.00005 0.00000 -2.97775 D5 -0.87751 0.00000 -0.00004 0.00007 0.00002 -0.87749 D6 1.16984 0.00000 -0.00006 0.00008 0.00002 1.16986 D7 -0.93447 0.00000 -0.00005 0.00007 0.00001 -0.93446 D8 1.16577 0.00000 -0.00005 0.00009 0.00004 1.16580 D9 -3.07006 0.00001 -0.00007 0.00010 0.00003 -3.07003 D10 2.11064 0.00001 -0.00012 -0.00098 -0.00110 2.10954 D11 -1.01462 0.00000 -0.00010 -0.00102 -0.00112 -1.01574 D12 -0.00908 0.00000 -0.00009 -0.00105 -0.00114 -0.01022 D13 -3.13434 -0.00001 -0.00007 -0.00110 -0.00117 -3.13551 D14 -2.06766 -0.00001 -0.00009 -0.00112 -0.00121 -2.06887 D15 1.09026 -0.00001 -0.00007 -0.00116 -0.00123 1.08903 D16 -2.04489 0.00000 -0.00049 -0.00016 -0.00065 -2.04554 D17 1.09089 0.00000 -0.00043 -0.00017 -0.00060 1.09030 D18 2.14435 0.00000 -0.00050 -0.00019 -0.00069 2.14366 D19 -1.00305 0.00000 -0.00044 -0.00020 -0.00064 -1.00369 D20 0.07975 0.00000 -0.00048 -0.00023 -0.00070 0.07905 D21 -3.06765 0.00000 -0.00042 -0.00023 -0.00065 -3.06830 D22 3.13885 0.00000 0.00008 0.00003 0.00011 3.13897 D23 -0.00598 0.00000 0.00010 -0.00001 0.00009 -0.00589 D24 0.00330 0.00000 0.00002 0.00004 0.00006 0.00336 D25 -3.14153 0.00000 0.00004 -0.00001 0.00003 -3.14150 D26 -3.13173 -0.00001 0.00001 -0.00008 -0.00007 -3.13180 D27 -0.00714 -0.00001 -0.00001 -0.00003 -0.00005 -0.00719 D28 0.01107 0.00001 0.00000 0.00022 0.00021 0.01128 D29 3.13566 0.00001 -0.00002 0.00026 0.00024 3.13590 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002707 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-2.627600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270946 0.714608 0.947290 2 6 0 -0.456834 -0.657529 0.933648 3 6 0 0.309822 -1.692804 0.147379 4 6 0 -0.124894 -2.287709 -0.943592 5 6 0 -0.228771 2.527831 -0.702496 6 6 0 0.290109 1.351574 -0.419914 7 1 0 -0.221886 1.374978 1.652206 8 1 0 -0.565480 -0.999484 1.959416 9 1 0 1.285462 -1.935367 0.534378 10 1 0 0.465778 -3.016951 -1.464755 11 1 0 -0.197786 2.935671 -1.695002 12 1 0 0.754750 0.770247 -1.195784 13 1 0 -0.705483 3.134076 0.046118 14 1 0 -1.091938 -2.071515 -1.359002 15 1 0 -1.449688 -0.529931 0.518654 16 1 0 1.289487 0.564286 1.296410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553258 0.000000 3 C 2.537125 1.509230 0.000000 4 C 3.570158 2.508326 1.316475 0.000000 5 C 2.501857 3.588245 4.338909 4.822690 0.000000 6 C 1.508423 2.535064 3.096845 3.700114 1.316309 7 H 1.084379 2.168551 3.458108 4.490306 2.621781 8 H 2.159194 1.086709 2.128456 3.206414 4.431828 9 H 2.867422 2.197243 1.077255 2.073075 4.872668 10 H 4.447522 3.488613 2.092047 1.073452 5.639862 11 H 3.483466 4.459596 5.007476 5.277654 1.073482 12 H 2.197709 2.835659 2.840540 3.191938 2.073583 13 H 2.760317 3.902027 4.933546 5.541873 1.074807 14 H 3.865090 2.767482 2.092256 1.074467 4.725468 15 H 2.166377 1.083633 2.141493 2.642541 3.511660 16 H 1.087155 2.161958 2.715597 3.892551 3.186886 6 7 8 9 10 6 C 0.000000 7 H 2.134565 0.000000 8 H 3.452639 2.418782 0.000000 9 H 3.564461 3.805263 2.516465 0.000000 10 H 4.495170 5.429307 4.105924 2.416244 0.000000 11 H 2.091233 3.693257 5.382882 5.558522 5.993917 12 H 1.075083 3.070922 3.851005 3.255067 3.807719 13 H 2.094208 2.430599 4.557042 5.468228 6.441252 14 H 3.809131 4.658614 3.526798 3.042277 1.825243 15 H 2.729077 2.533993 1.754451 3.075149 3.713245 16 H 2.136433 1.751588 2.515125 2.613230 4.596497 11 12 13 14 15 11 H 0.000000 12 H 2.417768 0.000000 13 H 1.824450 3.043401 0.000000 14 H 5.097482 3.393009 5.405728 0.000000 15 H 4.298597 3.080472 3.768565 2.455618 0.000000 16 H 4.096827 2.557223 3.485249 4.435069 3.050458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702821 0.958076 -0.262480 2 6 0 0.659755 0.916441 0.482009 3 6 0 1.697119 0.135472 -0.287235 4 6 0 2.275970 -0.969743 0.132930 5 6 0 -2.537972 -0.683439 0.181296 6 6 0 -1.352557 -0.402147 -0.317038 7 1 0 -1.362625 1.659486 0.236080 8 1 0 1.010109 1.936428 0.615482 9 1 0 1.955768 0.539440 -1.251801 10 1 0 3.007641 -1.486171 -0.458896 11 1 0 -2.954872 -1.671073 0.125304 12 1 0 -0.772825 -1.174276 -0.789829 13 1 0 -3.143034 0.061446 0.665296 14 1 0 2.043524 -1.402202 1.088663 15 1 0 0.515569 0.483012 1.464664 16 1 0 -0.536218 1.325936 -1.271851 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081704 1.9300438 1.6594662 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 217.6621834097 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) = -231.692661219 A.U. after 8 cycles Convg = 0.3874D-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 -0.000017183 0.000006842 0.000019847 2 6 -0.000009807 0.000009002 0.000009205 3 6 0.000003547 -0.000000552 -0.000011850 4 6 -0.000001356 -0.000003379 -0.000002344 5 6 -0.000004448 -0.000002119 0.000005760 6 6 0.000002599 -0.000002021 -0.000021207 7 1 0.000011903 -0.000001412 -0.000006724 8 1 -0.000001613 -0.000005152 -0.000002796 9 1 0.000000516 0.000002951 0.000003318 10 1 0.000001318 0.000001127 0.000002162 11 1 -0.000000157 0.000000426 -0.000000436 12 1 0.000001633 -0.000001911 0.000006080 13 1 0.000001294 0.000000987 -0.000000157 14 1 -0.000000391 0.000001246 0.000000307 15 1 0.000002845 -0.000004332 -0.000001491 16 1 0.000009299 -0.000001702 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021207 RMS 0.000006627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017856 RMS 0.000004905 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.11D-08 DEPred=-2.63D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.30D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00207 0.00283 0.00375 0.01726 0.01951 Eigenvalues --- 0.03178 0.03219 0.03256 0.04193 0.04593 Eigenvalues --- 0.05193 0.05491 0.05585 0.09194 0.09857 Eigenvalues --- 0.12855 0.13028 0.15983 0.15997 0.16001 Eigenvalues --- 0.16010 0.16075 0.16430 0.22020 0.22159 Eigenvalues --- 0.22737 0.25908 0.28288 0.31663 0.32553 Eigenvalues --- 0.35191 0.35281 0.35417 0.36394 0.36423 Eigenvalues --- 0.36642 0.36663 0.36767 0.36829 0.37359 Eigenvalues --- 0.63132 0.63781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.67418088D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36744 -0.33959 -0.10394 0.06488 0.01122 Iteration 1 RMS(Cart)= 0.00019935 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93523 0.00000 -0.00001 0.00002 0.00001 2.93525 R2 2.85051 0.00001 0.00001 0.00001 0.00003 2.85053 R3 2.04918 -0.00001 -0.00005 0.00002 -0.00003 2.04915 R4 2.05443 0.00001 0.00005 -0.00002 0.00003 2.05445 R5 2.85203 0.00001 0.00002 0.00000 0.00002 2.85205 R6 2.05358 0.00000 0.00001 -0.00001 0.00000 2.05358 R7 2.04777 0.00000 -0.00001 0.00000 -0.00001 2.04776 R8 2.48778 0.00000 0.00000 -0.00001 0.00000 2.48778 R9 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.48746 0.00000 0.00001 -0.00001 0.00000 2.48746 R13 2.02859 0.00000 0.00001 0.00000 0.00000 2.02859 R14 2.03109 0.00000 -0.00001 0.00001 0.00000 2.03109 R15 2.03161 0.00000 -0.00001 0.00000 -0.00001 2.03160 A1 1.95091 -0.00002 -0.00008 -0.00002 -0.00009 1.95082 A2 1.90788 0.00001 0.00010 0.00002 0.00011 1.90799 A3 1.89616 0.00000 -0.00004 0.00003 -0.00001 1.89614 A4 1.91540 0.00000 0.00004 -0.00002 0.00002 1.91542 A5 1.91511 0.00000 -0.00001 -0.00001 -0.00002 1.91509 A6 1.87680 0.00000 -0.00001 0.00001 0.00000 1.87680 A7 1.95254 -0.00002 -0.00005 -0.00003 -0.00008 1.95245 A8 1.89287 0.00001 0.00006 0.00002 0.00008 1.89295 A9 1.90566 0.00001 0.00000 0.00003 0.00004 1.90570 A10 1.90360 0.00000 -0.00001 -0.00001 -0.00002 1.90358 A11 1.92483 0.00000 0.00000 -0.00002 -0.00003 1.92480 A12 1.88277 0.00000 0.00000 0.00001 0.00002 1.88279 A13 2.18215 0.00001 0.00002 0.00001 0.00003 2.18217 A14 2.01237 -0.00001 0.00000 -0.00004 -0.00004 2.01233 A15 2.08866 0.00000 -0.00002 0.00003 0.00002 2.08867 A16 2.12660 0.00000 0.00000 -0.00002 -0.00002 2.12658 A17 2.12547 0.00000 -0.00001 0.00001 0.00000 2.12547 A18 2.03111 0.00000 0.00001 0.00001 0.00002 2.03112 A19 2.12540 0.00000 0.00001 -0.00001 0.00000 2.12540 A20 2.12863 0.00000 0.00000 0.00001 0.00000 2.12863 A21 2.02916 0.00000 0.00000 0.00000 0.00000 2.02915 A22 2.17355 -0.00001 -0.00001 -0.00002 -0.00003 2.17352 A23 2.01670 0.00000 0.00000 -0.00002 -0.00002 2.01668 A24 2.09282 0.00001 0.00001 0.00004 0.00005 2.09287 D1 1.18133 0.00000 -0.00004 0.00005 0.00001 1.18134 D2 -3.00159 0.00000 -0.00004 0.00003 -0.00001 -3.00161 D3 -0.95424 0.00000 0.00000 0.00008 0.00007 -0.95417 D4 -2.97775 0.00000 0.00002 0.00003 0.00005 -2.97770 D5 -0.87749 0.00000 0.00002 0.00001 0.00003 -0.87746 D6 1.16986 0.00000 0.00006 0.00005 0.00012 1.16998 D7 -0.93446 0.00000 0.00005 0.00006 0.00011 -0.93435 D8 1.16580 0.00000 0.00005 0.00004 0.00009 1.16589 D9 -3.07003 0.00001 0.00008 0.00009 0.00017 -3.06986 D10 2.10954 0.00000 -0.00016 -0.00023 -0.00038 2.10916 D11 -1.01574 0.00000 -0.00013 -0.00020 -0.00033 -1.01607 D12 -0.01022 0.00000 -0.00026 -0.00022 -0.00048 -0.01071 D13 -3.13551 0.00000 -0.00023 -0.00020 -0.00042 -3.13593 D14 -2.06887 0.00000 -0.00027 -0.00021 -0.00048 -2.06935 D15 1.08903 0.00000 -0.00024 -0.00018 -0.00042 1.08861 D16 -2.04554 0.00000 -0.00022 0.00009 -0.00013 -2.04567 D17 1.09030 0.00000 -0.00021 0.00010 -0.00011 1.09018 D18 2.14366 0.00000 -0.00026 0.00009 -0.00017 2.14349 D19 -1.00369 0.00000 -0.00025 0.00010 -0.00015 -1.00384 D20 0.07905 0.00000 -0.00026 0.00009 -0.00016 0.07889 D21 -3.06830 0.00000 -0.00025 0.00011 -0.00014 -3.06844 D22 3.13897 0.00000 0.00004 -0.00004 0.00001 3.13897 D23 -0.00589 0.00000 0.00003 0.00001 0.00004 -0.00585 D24 0.00336 0.00000 0.00003 -0.00005 -0.00002 0.00334 D25 -3.14150 0.00000 0.00002 -0.00001 0.00002 -3.14148 D26 -3.13180 0.00000 0.00004 0.00002 0.00006 -3.13174 D27 -0.00719 0.00000 0.00000 -0.00001 0.00000 -0.00719 D28 0.01128 0.00000 0.00006 0.00003 0.00009 0.01137 D29 3.13590 0.00000 0.00002 0.00000 0.00002 3.13592 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-5.756255D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5092 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3165 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0745 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0735 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7788 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3133 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.6418 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7442 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.7279 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.5326 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8722 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.4533 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.1864 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.0682 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.2844 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.8749 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.0279 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.3002 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6712 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8453 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.7805 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3739 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.7764 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.9615 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.262 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.5354 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5485 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.9096 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 67.6854 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.9787 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -54.6741 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -170.6125 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -50.2766 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 67.0281 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -53.5404 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 66.7956 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -175.8998 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 120.8678 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -58.1978 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -0.5857 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -179.6513 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -118.5377 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 62.3968 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -117.2008 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 62.4695 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 122.8228 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -57.5069 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 4.5293 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -175.8004 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.8495 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -0.3375 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1925 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.9945 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.439 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.4117 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.6463 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.6737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270946 0.714608 0.947290 2 6 0 -0.456834 -0.657529 0.933648 3 6 0 0.309822 -1.692804 0.147379 4 6 0 -0.124894 -2.287709 -0.943592 5 6 0 -0.228771 2.527831 -0.702496 6 6 0 0.290109 1.351574 -0.419914 7 1 0 -0.221886 1.374978 1.652206 8 1 0 -0.565480 -0.999484 1.959416 9 1 0 1.285462 -1.935367 0.534378 10 1 0 0.465778 -3.016951 -1.464755 11 1 0 -0.197786 2.935671 -1.695002 12 1 0 0.754750 0.770247 -1.195784 13 1 0 -0.705483 3.134076 0.046118 14 1 0 -1.091938 -2.071515 -1.359002 15 1 0 -1.449688 -0.529931 0.518654 16 1 0 1.289487 0.564286 1.296410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553258 0.000000 3 C 2.537125 1.509230 0.000000 4 C 3.570158 2.508326 1.316475 0.000000 5 C 2.501857 3.588245 4.338909 4.822690 0.000000 6 C 1.508423 2.535064 3.096845 3.700114 1.316309 7 H 1.084379 2.168551 3.458108 4.490306 2.621781 8 H 2.159194 1.086709 2.128456 3.206414 4.431828 9 H 2.867422 2.197243 1.077255 2.073075 4.872668 10 H 4.447522 3.488613 2.092047 1.073452 5.639862 11 H 3.483466 4.459596 5.007476 5.277654 1.073482 12 H 2.197709 2.835659 2.840540 3.191938 2.073583 13 H 2.760317 3.902027 4.933546 5.541873 1.074807 14 H 3.865090 2.767482 2.092256 1.074467 4.725468 15 H 2.166377 1.083633 2.141493 2.642541 3.511660 16 H 1.087155 2.161958 2.715597 3.892551 3.186886 6 7 8 9 10 6 C 0.000000 7 H 2.134565 0.000000 8 H 3.452639 2.418782 0.000000 9 H 3.564461 3.805263 2.516465 0.000000 10 H 4.495170 5.429307 4.105924 2.416244 0.000000 11 H 2.091233 3.693257 5.382882 5.558522 5.993917 12 H 1.075083 3.070922 3.851005 3.255067 3.807719 13 H 2.094208 2.430599 4.557042 5.468228 6.441252 14 H 3.809131 4.658614 3.526798 3.042277 1.825243 15 H 2.729077 2.533993 1.754451 3.075149 3.713245 16 H 2.136433 1.751588 2.515125 2.613230 4.596497 11 12 13 14 15 11 H 0.000000 12 H 2.417768 0.000000 13 H 1.824450 3.043401 0.000000 14 H 5.097482 3.393009 5.405728 0.000000 15 H 4.298597 3.080472 3.768565 2.455618 0.000000 16 H 4.096827 2.557223 3.485249 4.435069 3.050458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702821 0.958076 -0.262480 2 6 0 0.659755 0.916441 0.482009 3 6 0 1.697119 0.135472 -0.287235 4 6 0 2.275970 -0.969743 0.132930 5 6 0 -2.537972 -0.683439 0.181296 6 6 0 -1.352557 -0.402147 -0.317038 7 1 0 -1.362625 1.659486 0.236080 8 1 0 1.010109 1.936428 0.615482 9 1 0 1.955768 0.539440 -1.251801 10 1 0 3.007641 -1.486171 -0.458896 11 1 0 -2.954872 -1.671073 0.125304 12 1 0 -0.772825 -1.174276 -0.789829 13 1 0 -3.143034 0.061446 0.665296 14 1 0 2.043524 -1.402202 1.088663 15 1 0 0.515569 0.483012 1.464664 16 1 0 -0.536218 1.325936 -1.271851 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081704 1.9300438 1.6594662 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29152 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50525 0.52542 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10366 1.11573 1.11996 1.14072 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40005 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53731 1.59665 1.63879 1.66027 Alpha virt. eigenvalues -- 1.73923 1.77062 2.01322 2.08154 2.32998 Alpha virt. eigenvalues -- 2.48423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462613 0.248857 -0.091460 0.000614 -0.080355 0.265647 2 C 0.248857 5.455935 0.270164 -0.078909 0.000542 -0.090443 3 C -0.091460 0.270164 5.288885 0.541971 0.000198 -0.000167 4 C 0.000614 -0.078909 0.541971 5.195656 0.000054 0.000110 5 C -0.080355 0.000542 0.000198 0.000054 5.195734 0.544570 6 C 0.265647 -0.090443 -0.000167 0.000110 0.544570 5.290706 7 H 0.393964 -0.037520 0.003525 -0.000048 0.001973 -0.050615 8 H -0.044845 0.386853 -0.048693 0.001060 -0.000026 0.004085 9 H 0.000039 -0.040625 0.397758 -0.041058 0.000000 0.000154 10 H -0.000071 0.002579 -0.051575 0.395993 0.000000 0.000002 11 H 0.002671 -0.000070 0.000001 0.000000 0.396780 -0.051774 12 H -0.039530 -0.001729 0.004260 0.001674 -0.038974 0.394985 13 H -0.001839 0.000012 -0.000001 0.000000 0.399795 -0.054819 14 H 0.000001 -0.001786 -0.054380 0.399408 0.000004 0.000066 15 H -0.041347 0.388733 -0.048853 0.001849 0.000862 -0.000313 16 H 0.383745 -0.048716 -0.001453 0.000180 0.000662 -0.048372 7 8 9 10 11 12 1 C 0.393964 -0.044845 0.000039 -0.000071 0.002671 -0.039530 2 C -0.037520 0.386853 -0.040625 0.002579 -0.000070 -0.001729 3 C 0.003525 -0.048693 0.397758 -0.051575 0.000001 0.004260 4 C -0.000048 0.001060 -0.041058 0.395993 0.000000 0.001674 5 C 0.001973 -0.000026 0.000000 0.000000 0.396780 -0.038974 6 C -0.050615 0.004085 0.000154 0.000002 -0.051774 0.394985 7 H 0.491692 -0.002193 -0.000037 0.000001 0.000058 0.002173 8 H -0.002193 0.503835 -0.000655 -0.000063 0.000001 0.000020 9 H -0.000037 -0.000655 0.460395 -0.002096 0.000000 0.000078 10 H 0.000001 -0.000063 -0.002096 0.466344 0.000000 0.000035 11 H 0.000058 0.000001 0.000000 0.000000 0.467842 -0.001941 12 H 0.002173 0.000020 0.000078 0.000035 -0.001941 0.441885 13 H 0.002396 -0.000001 0.000000 0.000000 -0.021971 0.002189 14 H 0.000000 0.000055 0.002299 -0.021371 0.000000 0.000050 15 H -0.000745 -0.021921 0.002209 0.000054 -0.000011 0.000339 16 H -0.023282 -0.000458 0.001977 0.000000 -0.000066 -0.000046 13 14 15 16 1 C -0.001839 0.000001 -0.041347 0.383745 2 C 0.000012 -0.001786 0.388733 -0.048716 3 C -0.000001 -0.054380 -0.048853 -0.001453 4 C 0.000000 0.399408 0.001849 0.000180 5 C 0.399795 0.000004 0.000862 0.000662 6 C -0.054819 0.000066 -0.000313 -0.048372 7 H 0.002396 0.000000 -0.000745 -0.023282 8 H -0.000001 0.000055 -0.021921 -0.000458 9 H 0.000000 0.002299 0.002209 0.001977 10 H 0.000000 -0.021371 0.000054 0.000000 11 H -0.021971 0.000000 -0.000011 -0.000066 12 H 0.002189 0.000050 0.000339 -0.000046 13 H 0.472547 0.000000 0.000046 0.000083 14 H 0.000000 0.464957 0.002247 0.000006 15 H 0.000046 0.002247 0.489421 0.003157 16 H 0.000083 0.000006 0.003157 0.514249 Mulliken atomic charges: 1 1 C -0.458703 2 C -0.453878 3 C -0.210181 4 C -0.418556 5 C -0.421819 6 C -0.203822 7 H 0.218659 8 H 0.222944 9 H 0.219562 10 H 0.210167 11 H 0.208482 12 H 0.234532 13 H 0.201564 14 H 0.208443 15 H 0.224272 16 H 0.218333 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021711 2 C -0.006661 3 C 0.009381 4 C 0.000054 5 C -0.011774 6 C 0.030710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0490 YY= -37.4376 ZZ= -39.2192 XY= -0.8902 XZ= -2.1008 YZ= -0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1471 YY= 1.4643 ZZ= -0.3172 XY= -0.8902 XZ= -2.1008 YZ= -0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7526 YYY= -0.4733 ZZZ= -0.0852 XYY= -0.1306 XXY= -4.9268 XXZ= 1.0515 XZZ= 4.0075 YZZ= 0.8159 YYZ= 0.1326 XYZ= -1.8100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8930 YYYY= -212.8900 ZZZZ= -89.9929 XXXY= -11.2235 XXXZ= -30.2854 YYYX= 2.8064 YYYZ= 1.4224 ZZZX= -2.5782 ZZZY= -2.9710 XXYY= -148.5394 XXZZ= -145.8855 YYZZ= -50.9578 XXYZ= 1.2997 YYXZ= 0.0212 ZZXY= -3.3547 N-N= 2.176621834097D+02 E-N=-9.735411279410D+02 KE= 2.312810532023D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.2709458451,0.7 146082816,0.9472898867|C,-0.4568335916,-0.6575293402,0.9336479426|C,0. 3098218925,-1.692804252,0.1473787608|C,-0.1248940606,-2.2877086045,-0. 9435917048|C,-0.228771328,2.5278310315,-0.7024958232|C,0.2901088453,1. 3515736629,-0.4199143846|H,-0.2218857137,1.3749783606,1.6522060916|H,- 0.5654799807,-0.9994841113,1.9594156779|H,1.2854615755,-1.9353671319,0 .5343778869|H,0.4657781126,-3.016950726,-1.4647551311|H,-0.1977855897, 2.9356711423,-1.6950021803|H,0.754749985,0.7702474737,-1.1957835277|H, -0.7054833634,3.134076387,0.0461175065|H,-1.0919377799,-2.0715154651,- 1.3590015964|H,-1.4496879581,-0.5299311762,0.518653886|H,1.2894865198, 0.5642855875,1.2964096691||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6926612|RMSD=3.874e-009|RMSF=6.627e-006|Dipole=0.0234339,-0.0610646,0. 1169666|Quadrupole=-0.1912071,-0.8786113,1.0698184,-1.5385778,0.153747 8,0.7134685|PG=C01 [X(C6H10)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:49:57 2012.