Entering Link 1 = C:\G09W\l1.exe PID= 5684. 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 04-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF5.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; --------------- Conformer5_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.65892 -1.30487 -0.1871 H 3.62536 -1.29172 -0.65399 H 2.33167 -2.25088 0.20387 C 1.91675 -0.2218 -0.09542 H 2.27894 0.7085 -0.49933 C 0.54371 -0.16871 0.52791 H 0.31097 -1.12056 0.99321 H 0.51664 0.5925 1.30137 C -0.54371 0.16871 -0.52791 H -1.02642 1.10302 -0.26196 H -0.05596 0.31025 -1.48733 C -1.57112 -0.93164 -0.62918 H -1.20226 -1.87929 -0.98373 C -2.83982 -0.80748 -0.30167 H -3.52797 -1.62758 -0.37928 H -3.2445 0.12167 0.05581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0847 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0847 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3091 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8653 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8254 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6751 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8114 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5055 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9727 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9812 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3473 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.718 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.3961 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3389 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3961 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3389 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3473 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.718 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9727 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9812 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5055 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8114 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6751 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8653 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3091 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1642 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.0853 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9963 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.0826 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.81 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2794 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6175 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2285 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.7591 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.344 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -118.2372 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -1.0686 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 120.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 120.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -122.8314 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -1.7628 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 2.8314 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 120.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -118.9314 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.344 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6175 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2285 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.81 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.7591 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2794 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.0853 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0826 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1642 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9963 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 2.658923 -1.304874 -0.187105 2 1 0 3.625357 -1.291715 -0.653986 3 1 0 2.331672 -2.250882 0.203871 4 6 0 1.916746 -0.221803 -0.095419 5 1 0 2.278941 0.708501 -0.499333 6 6 0 0.543706 -0.168713 0.527910 7 1 0 0.310971 -1.120558 0.993210 8 1 0 0.516640 0.592500 1.301373 9 6 0 -0.543706 0.168713 -0.527910 10 1 0 -1.026420 1.103023 -0.261958 11 1 0 -0.055958 0.310248 -1.487333 12 6 0 -1.571116 -0.931637 -0.629177 13 1 0 -1.202265 -1.879287 -0.983727 14 6 0 -2.839815 -0.807478 -0.301668 15 1 0 -3.527970 -1.627579 -0.379280 16 1 0 -3.244505 0.121674 0.055809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073381 0.000000 3 H 1.074656 1.824703 0.000000 4 C 1.316160 2.091904 2.092582 0.000000 5 H 2.072571 2.416116 3.042240 1.076939 0.000000 6 C 2.505245 3.486343 2.763558 1.508839 2.199039 7 H 2.634386 3.705091 2.446205 2.138080 3.073442 8 H 3.225674 4.127689 3.547348 2.138788 2.522242 9 C 3.541813 4.419257 3.828543 2.528513 2.873939 10 H 4.402877 5.246665 4.768906 3.231892 3.337276 11 H 3.416108 4.100346 3.888488 2.472260 2.566419 12 C 4.269421 5.208992 4.203110 3.599159 4.186867 13 H 3.984134 4.874413 3.746623 3.642056 4.364640 14 C 5.522377 6.492847 5.392891 4.796919 5.342184 15 H 6.198283 7.166474 5.921484 5.630428 6.260343 16 H 6.078199 7.049573 6.061740 5.174877 5.582204 6 7 8 9 10 6 C 0.000000 7 H 1.084748 0.000000 8 H 1.085552 1.752665 0.000000 9 C 1.552764 2.169447 2.156434 0.000000 10 H 2.169447 2.882425 2.255143 1.084748 0.000000 11 H 2.156434 2.887029 2.860842 1.085552 1.752665 12 C 2.528513 2.492004 3.226258 1.508839 2.138080 13 H 2.873939 2.602659 3.779689 2.199039 3.073442 14 C 3.541813 3.420846 3.974352 2.505245 2.634386 15 H 4.419257 4.108317 4.910419 3.486343 3.705091 16 H 3.828543 3.881143 3.989902 2.763558 2.446205 11 12 13 14 15 11 H 0.000000 12 C 2.138788 0.000000 13 H 2.522242 1.076939 0.000000 14 C 3.225674 1.316160 2.072571 0.000000 15 H 4.127689 2.091904 2.416116 1.073381 0.000000 16 H 3.547348 2.092582 3.042240 1.074656 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646727 0.728755 -0.035052 2 1 0 -3.579859 0.792729 -0.561662 3 1 0 -2.364761 1.591102 0.540915 4 6 0 -1.890872 -0.347378 -0.088864 5 1 0 -2.207159 -1.192210 -0.677097 6 6 0 -0.561087 -0.501653 0.607174 7 1 0 -0.378425 0.352296 1.250667 8 1 0 -0.569937 -1.389767 1.231352 9 6 0 0.599982 -0.634616 -0.415233 10 1 0 1.082562 -1.597877 -0.289046 11 1 0 0.179390 -0.604332 -1.415537 12 6 0 1.609811 0.473741 -0.246749 13 1 0 1.246396 1.466987 -0.449702 14 6 0 2.856395 0.302177 0.139086 15 1 0 3.531771 1.128040 0.257258 16 1 0 3.255004 -0.673129 0.350685 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7022891 1.5395762 1.4561446 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 214.6789190831 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) = -231.686498070 A.U. after 12 cycles Convg = 0.3075D-08 -V/T = 2.0016 ********************************************************************** 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 -- -11.17280 -11.17233 -11.16683 -11.16655 -11.15706 Alpha occ. eigenvalues -- -11.15624 -1.09939 -1.05267 -0.97618 -0.86581 Alpha occ. eigenvalues -- -0.75940 -0.75717 -0.65098 -0.64360 -0.60713 Alpha occ. eigenvalues -- -0.58655 -0.54724 -0.52847 -0.50424 -0.47121 Alpha occ. eigenvalues -- -0.46632 -0.37281 -0.35103 Alpha virt. eigenvalues -- 0.18644 0.19775 0.28166 0.29292 0.30024 Alpha virt. eigenvalues -- 0.30632 0.33574 0.34796 0.35103 0.37862 Alpha virt. eigenvalues -- 0.39318 0.40953 0.43380 0.52327 0.54102 Alpha virt. eigenvalues -- 0.59923 0.60229 0.86128 0.89546 0.94632 Alpha virt. eigenvalues -- 0.95514 0.98034 1.00976 1.03873 1.05765 Alpha virt. eigenvalues -- 1.07824 1.09783 1.11842 1.12318 1.12831 Alpha virt. eigenvalues -- 1.13603 1.19393 1.29837 1.30859 1.34443 Alpha virt. eigenvalues -- 1.34831 1.35823 1.37606 1.39831 1.40813 Alpha virt. eigenvalues -- 1.44210 1.47711 1.61029 1.65072 1.65509 Alpha virt. eigenvalues -- 1.73016 1.77311 2.00073 2.11758 2.30216 Alpha virt. eigenvalues -- 2.53667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195993 0.395968 0.399847 0.545775 -0.040949 -0.080579 2 H 0.395968 0.466865 -0.021646 -0.051119 -0.002094 0.002669 3 H 0.399847 -0.021646 0.469701 -0.054948 0.002319 -0.001847 4 C 0.545775 -0.051119 -0.054948 5.278298 0.398650 0.265395 5 H -0.040949 -0.002094 0.002319 0.398650 0.459730 -0.040678 6 C -0.080579 0.002669 -0.001847 0.265395 -0.040678 5.504815 7 H 0.001457 0.000056 0.002342 -0.049010 0.002145 0.393850 8 H 0.001090 -0.000062 0.000057 -0.046094 -0.000477 0.387112 9 C 0.001377 -0.000083 0.000021 -0.085861 -0.000181 0.204784 10 H -0.000025 0.000001 0.000000 0.002892 0.000088 -0.040285 11 H 0.000924 -0.000020 0.000047 -0.003332 0.001316 -0.051058 12 C -0.000011 0.000001 -0.000003 0.005088 0.000001 -0.081056 13 H 0.000127 0.000000 0.000035 0.000323 0.000004 -0.000390 14 C 0.000001 0.000000 0.000000 0.000022 0.000000 0.000840 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000032 7 8 9 10 11 12 1 C 0.001457 0.001090 0.001377 -0.000025 0.000924 -0.000011 2 H 0.000056 -0.000062 -0.000083 0.000001 -0.000020 0.000001 3 H 0.002342 0.000057 0.000021 0.000000 0.000047 -0.000003 4 C -0.049010 -0.046094 -0.085861 0.002892 -0.003332 0.005088 5 H 0.002145 -0.000477 -0.000181 0.000088 0.001316 0.000001 6 C 0.393850 0.387112 0.204784 -0.040285 -0.051058 -0.081056 7 H 0.482459 -0.020886 -0.043497 0.002118 0.002535 -0.004110 8 H -0.020886 0.495803 -0.045572 -0.003930 0.002557 0.002934 9 C -0.043497 -0.045572 5.498663 0.391670 0.387523 0.273473 10 H 0.002118 -0.003930 0.391670 0.493923 -0.022258 -0.049137 11 H 0.002535 0.002557 0.387523 -0.022258 0.494336 -0.044709 12 C -0.004110 0.002934 0.273473 -0.049137 -0.044709 5.261642 13 H 0.001203 0.000004 -0.040710 0.002217 -0.000488 0.398368 14 C 0.000783 0.000070 -0.081544 0.001704 0.001097 0.547338 15 H -0.000017 0.000001 0.002691 0.000058 -0.000059 -0.051377 16 H 0.000048 -0.000006 -0.001893 0.002391 0.000053 -0.054833 13 14 15 16 1 C 0.000127 0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.000323 0.000022 0.000001 0.000000 5 H 0.000004 0.000000 0.000000 0.000000 6 C -0.000390 0.000840 -0.000078 0.000032 7 H 0.001203 0.000783 -0.000017 0.000048 8 H 0.000004 0.000070 0.000001 -0.000006 9 C -0.040710 -0.081544 0.002691 -0.001893 10 H 0.002217 0.001704 0.000058 0.002391 11 H -0.000488 0.001097 -0.000059 0.000053 12 C 0.398368 0.547338 -0.051377 -0.054833 13 H 0.456297 -0.040892 -0.002061 0.002300 14 C -0.040892 5.195800 0.396155 0.399756 15 H -0.002061 0.396155 0.467171 -0.021702 16 H 0.002300 0.399756 -0.021702 0.470222 Mulliken atomic charges: 1 1 C -0.420996 2 H 0.209463 3 H 0.204077 4 C -0.206080 5 H 0.220125 6 C -0.463525 7 H 0.228523 8 H 0.227397 9 C -0.460861 10 H 0.218573 11 H 0.231536 12 C -0.203611 13 H 0.223663 14 C -0.421131 15 H 0.209218 16 H 0.203631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007456 4 C 0.014045 6 C -0.007605 9 C -0.010753 12 C 0.020051 14 C -0.008283 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 855.5192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0493 Y= -0.2071 Z= -0.0183 Tot= 0.2137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3882 YY= -36.6223 ZZ= -41.1350 XY= -0.3979 XZ= 2.0340 YZ= 0.5673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3397 YY= 2.4262 ZZ= -2.0865 XY= -0.3979 XZ= 2.0340 YZ= 0.5673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1146 YYY= 0.4377 ZZZ= -0.1588 XYY= 0.8651 XXY= 2.4794 XXZ= -1.6590 XZZ= -2.5231 YZZ= -1.1698 YYZ= 1.0840 XYZ= -2.2026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -922.2711 YYYY= -139.4475 ZZZZ= -91.2880 XXXY= -6.8636 XXXZ= 37.8953 YYYX= 0.3419 YYYZ= 0.7042 ZZZX= 1.8287 ZZZY= 1.1280 XXYY= -169.9532 XXZZ= -189.0667 YYZZ= -38.8962 XXYZ= 2.9639 YYXZ= 0.0870 ZZXY= -0.4940 N-N= 2.146789190831D+02 E-N=-9.675736869634D+02 KE= 2.313068303563D+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 0.000198923 0.000047449 0.000065736 2 1 -0.000108154 -0.000042107 -0.000243573 3 1 0.000062543 0.000095318 0.000203399 4 6 0.001243441 -0.000934607 0.002411191 5 1 -0.000082132 0.000081343 -0.000187002 6 6 0.004127645 -0.001873857 0.003706678 7 1 0.001675173 0.001425835 0.000707096 8 1 0.001898404 -0.001730717 0.000959584 9 6 -0.004252867 0.003271552 -0.002985613 10 1 -0.001263725 -0.001144104 -0.001996036 11 1 -0.003028488 -0.000367952 -0.000848047 12 6 -0.001086357 0.000755279 -0.001771486 13 1 0.000608356 0.000267001 0.000145237 14 6 -0.000076385 0.000256484 -0.000222789 15 1 0.000098946 -0.000091858 0.000143061 16 1 -0.000015322 -0.000015060 -0.000087436 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252867 RMS 0.001552835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012134280 RMS 0.001740306 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27417 0.31467 0.31467 Eigenvalues --- 0.35332 0.35332 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62898 0.62898 RFO step: Lambda=-1.15365198D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03243004 RMS(Int)= 0.00036803 Iteration 2 RMS(Cart)= 0.00062681 RMS(Int)= 0.00010896 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00001 0.00000 0.00002 0.00002 2.02842 R2 2.03081 -0.00003 0.00000 -0.00008 -0.00008 2.03073 R3 2.48718 0.00000 0.00000 0.00000 0.00000 2.48718 R4 2.03512 0.00011 0.00000 0.00031 0.00031 2.03543 R5 2.85129 0.00029 0.00000 0.00093 0.00093 2.85222 R6 2.04988 -0.00131 0.00000 -0.00368 -0.00368 2.04620 R7 2.05140 -0.00058 0.00000 -0.00163 -0.00163 2.04977 R8 2.93430 0.01213 0.00000 0.04407 0.04407 2.97837 R9 2.04988 -0.00091 0.00000 -0.00257 -0.00257 2.04731 R10 2.05140 -0.00066 0.00000 -0.00186 -0.00186 2.04954 R11 2.85129 -0.00041 0.00000 -0.00131 -0.00131 2.84998 R12 2.03512 -0.00007 0.00000 -0.00020 -0.00020 2.03492 R13 2.48718 -0.00003 0.00000 -0.00005 -0.00005 2.48713 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03081 -0.00004 0.00000 -0.00010 -0.00010 2.03071 A1 2.02998 0.00004 0.00000 0.00028 0.00028 2.03025 A2 2.12695 0.00001 0.00000 0.00007 0.00007 2.12702 A3 2.12625 -0.00006 0.00000 -0.00035 -0.00035 2.12591 A4 2.08872 -0.00006 0.00000 -0.00023 -0.00023 2.08849 A5 2.17837 0.00024 0.00000 0.00107 0.00107 2.17944 A6 2.01595 -0.00018 0.00000 -0.00094 -0.00094 2.01501 A7 1.91939 -0.00181 0.00000 -0.01418 -0.01436 1.90502 A8 1.91953 -0.00202 0.00000 -0.01389 -0.01416 1.90537 A9 1.94338 0.00298 0.00000 0.01730 0.01727 1.96064 A10 1.88003 -0.00056 0.00000 -0.01538 -0.01565 1.86439 A11 1.90932 0.00038 0.00000 0.00966 0.00973 1.91905 A12 1.89087 0.00096 0.00000 0.01592 0.01596 1.90683 A13 1.90932 0.00143 0.00000 0.02076 0.02072 1.93004 A14 1.89087 0.00168 0.00000 0.01742 0.01743 1.90830 A15 1.94338 0.00129 0.00000 0.00773 0.00777 1.95115 A16 1.88003 -0.00052 0.00000 -0.00854 -0.00906 1.87098 A17 1.91939 -0.00148 0.00000 -0.01179 -0.01201 1.90738 A18 1.91953 -0.00240 0.00000 -0.02552 -0.02562 1.89391 A19 2.01595 -0.00086 0.00000 -0.00502 -0.00502 2.01093 A20 2.17837 0.00039 0.00000 0.00178 0.00178 2.18015 A21 2.08872 0.00047 0.00000 0.00320 0.00320 2.09193 A22 2.12695 -0.00011 0.00000 -0.00071 -0.00071 2.12624 A23 2.12625 0.00007 0.00000 0.00044 0.00044 2.12669 A24 2.02998 0.00004 0.00000 0.00028 0.00028 2.03025 D1 0.00287 -0.00018 0.00000 -0.00397 -0.00397 -0.00111 D2 3.12563 -0.00029 0.00000 -0.01002 -0.01002 3.11561 D3 3.14153 -0.00014 0.00000 -0.00286 -0.00286 3.13867 D4 -0.01889 -0.00025 0.00000 -0.00891 -0.00891 -0.02781 D5 0.11886 0.00131 0.00000 -0.00221 -0.00238 0.11648 D6 2.18654 -0.00172 0.00000 -0.03821 -0.03803 2.14850 D7 -2.00045 0.00007 0.00000 -0.01627 -0.01628 -2.01673 D8 -3.04086 0.00120 0.00000 -0.00802 -0.00819 -3.04905 D9 -0.97318 -0.00183 0.00000 -0.04403 -0.04385 -1.01703 D10 1.12301 -0.00003 0.00000 -0.02209 -0.02210 1.10092 D11 -2.06363 -0.00051 0.00000 -0.03302 -0.03306 -2.09669 D12 -0.01865 0.00061 0.00000 -0.02190 -0.02188 -0.04053 D13 2.09440 -0.00046 0.00000 -0.03733 -0.03739 2.05701 D14 2.09440 -0.00044 0.00000 -0.03308 -0.03313 2.06126 D15 -2.14381 0.00068 0.00000 -0.02196 -0.02195 -2.16576 D16 -0.03077 -0.00039 0.00000 -0.03739 -0.03746 -0.06823 D17 0.04942 -0.00052 0.00000 -0.02904 -0.02899 0.02043 D18 2.09440 0.00059 0.00000 -0.01792 -0.01781 2.07659 D19 -2.07575 -0.00048 0.00000 -0.03335 -0.03332 -2.10906 D20 -1.12301 0.00028 0.00000 0.02567 0.02566 -1.09735 D21 2.00045 0.00023 0.00000 0.02303 0.02303 2.02348 D22 3.04086 -0.00138 0.00000 0.00233 0.00252 3.04338 D23 -0.11886 -0.00143 0.00000 -0.00030 -0.00011 -0.11897 D24 0.97318 0.00163 0.00000 0.03559 0.03541 1.00859 D25 -2.18654 0.00159 0.00000 0.03296 0.03277 -2.15376 D26 -3.12563 0.00018 0.00000 0.00610 0.00610 -3.11953 D27 0.01889 0.00010 0.00000 0.00353 0.00353 0.02243 D28 -0.00287 0.00013 0.00000 0.00328 0.00328 0.00041 D29 -3.14153 0.00004 0.00000 0.00071 0.00071 -3.14082 Item Value Threshold Converged? Maximum Force 0.012134 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.105010 0.001800 NO RMS Displacement 0.032423 0.001200 NO Predicted change in Energy=-5.857135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.668729 -1.318479 -0.175415 2 1 0 3.628073 -1.320133 -0.656900 3 1 0 2.344366 -2.253229 0.243904 4 6 0 1.930638 -0.231326 -0.100572 5 1 0 2.290847 0.688155 -0.530634 6 6 0 0.561510 -0.159559 0.530630 7 1 0 0.341157 -1.105359 1.009555 8 1 0 0.568218 0.593530 1.311248 9 6 0 -0.563585 0.187846 -0.516995 10 1 0 -1.068056 1.106783 -0.243503 11 1 0 -0.111527 0.347464 -1.489853 12 6 0 -1.578755 -0.921019 -0.636789 13 1 0 -1.192926 -1.859220 -0.998009 14 6 0 -2.850799 -0.815633 -0.315857 15 1 0 -3.526997 -1.644712 -0.402577 16 1 0 -3.269691 0.105022 0.047045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073392 0.000000 3 H 1.074615 1.824834 0.000000 4 C 1.316161 2.091957 2.092349 0.000000 5 H 2.072572 2.416058 3.042122 1.077102 0.000000 6 C 2.506385 3.487258 2.764822 1.509331 2.198979 7 H 2.620528 3.691479 2.432421 2.126679 3.064337 8 H 3.205946 4.110770 3.521074 2.128336 2.523675 9 C 3.582394 4.456856 3.872208 2.563252 2.897978 10 H 4.455344 5.302306 4.813717 3.286812 3.397047 11 H 3.497562 4.178432 3.975038 2.536837 2.609133 12 C 4.290917 5.222141 4.235715 3.616496 4.192199 13 H 3.985153 4.863023 3.769619 3.634843 4.340994 14 C 5.544166 6.507428 5.419387 4.821815 5.361346 15 H 6.208466 7.166942 5.938109 5.645763 6.269448 16 H 6.110702 7.078542 6.092433 5.213285 5.620796 6 7 8 9 10 6 C 0.000000 7 H 1.082802 0.000000 8 H 1.084690 1.740344 0.000000 9 C 1.576086 2.195745 2.188157 0.000000 10 H 2.204176 2.906821 2.314751 1.083390 0.000000 11 H 2.189157 2.926202 2.892883 1.084568 1.744965 12 C 2.554100 2.535842 3.270811 1.508146 2.127785 13 H 2.881602 2.636671 3.801352 2.194977 3.063012 14 C 3.576426 3.468320 4.040159 2.505749 2.622802 15 H 4.448870 4.153028 4.971690 3.486140 3.693564 16 H 3.870654 3.928063 4.070183 2.765504 2.436214 11 12 13 14 15 11 H 0.000000 12 C 2.118850 0.000000 13 H 2.506149 1.076831 0.000000 14 C 3.199167 1.316131 2.074356 0.000000 15 H 4.100776 2.091466 2.418355 1.073376 0.000000 16 H 3.520630 2.092763 3.043574 1.074604 1.824811 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658767 0.734682 -0.036626 2 1 0 -3.581733 0.812119 -0.579129 3 1 0 -2.386122 1.583351 0.563558 4 6 0 -1.903057 -0.340981 -0.100910 5 1 0 -2.211045 -1.173079 -0.711568 6 6 0 -0.580329 -0.509861 0.606163 7 1 0 -0.415848 0.338049 1.259198 8 1 0 -0.624574 -1.389616 1.239112 9 6 0 0.623185 -0.654362 -0.401171 10 1 0 1.128119 -1.602119 -0.257879 11 1 0 0.244305 -0.643260 -1.417347 12 6 0 1.618609 0.468342 -0.248949 13 1 0 1.237710 1.451830 -0.466280 14 6 0 2.867066 0.320489 0.140531 15 1 0 3.528526 1.158573 0.251082 16 1 0 3.280417 -0.645698 0.365025 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5735716 1.5232436 1.4395023 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 213.8846703767 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) = -231.686832606 A.U. after 11 cycles Convg = 0.3865D-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 0.000006617 0.000008138 0.000294957 2 1 0.000157721 0.000150641 0.000414255 3 1 -0.000124640 -0.000119143 -0.000233148 4 6 -0.000863550 0.000303798 -0.002101952 5 1 0.000082410 -0.000116476 -0.000176008 6 6 -0.000112177 0.000103633 -0.000606428 7 1 -0.001660813 -0.000231629 -0.000472160 8 1 -0.000916910 0.000926579 -0.000423004 9 6 0.000508419 0.000073359 0.000507951 10 1 0.000930015 0.000113053 0.001327009 11 1 0.001714650 0.000391493 0.000341220 12 6 0.000316740 -0.001538765 0.001437176 13 1 -0.000067606 -0.000111103 0.000136054 14 6 0.000051604 -0.000025362 -0.000282766 15 1 -0.000079467 0.000112640 -0.000399408 16 1 0.000056987 -0.000040856 0.000236252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101952 RMS 0.000681052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871358 RMS 0.000825024 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-04 DEPred=-5.86D-04 R= 5.71D-01 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3672D-01 Trust test= 5.71D-01 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00629 0.00649 0.01719 0.01729 Eigenvalues --- 0.03197 0.03198 0.03198 0.03233 0.04062 Eigenvalues --- 0.04106 0.05336 0.05372 0.09304 0.11304 Eigenvalues --- 0.12747 0.12795 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.21913 0.21991 Eigenvalues --- 0.21999 0.22344 0.31099 0.31465 0.33785 Eigenvalues --- 0.35331 0.35376 0.35416 0.35846 0.36366 Eigenvalues --- 0.36368 0.36648 0.36651 0.36806 0.36808 Eigenvalues --- 0.62898 0.62900 RFO step: Lambda=-1.29929281D-04 EMin= 2.17508216D-03 Quartic linear search produced a step of -0.29484. Iteration 1 RMS(Cart)= 0.03799349 RMS(Int)= 0.00036928 Iteration 2 RMS(Cart)= 0.00061476 RMS(Int)= 0.00002133 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 -0.00005 -0.00001 -0.00008 -0.00008 2.02833 R2 2.03073 0.00005 0.00002 0.00007 0.00009 2.03082 R3 2.48718 -0.00004 0.00000 -0.00004 -0.00004 2.48714 R4 2.03543 0.00000 -0.00009 0.00012 0.00003 2.03546 R5 2.85222 0.00007 -0.00027 0.00052 0.00025 2.85247 R6 2.04620 0.00033 0.00108 -0.00080 0.00029 2.04648 R7 2.04977 0.00033 0.00048 0.00002 0.00050 2.05027 R8 2.97837 -0.00487 -0.01299 0.00495 -0.00804 2.97033 R9 2.04731 0.00000 0.00076 -0.00102 -0.00026 2.04705 R10 2.04954 0.00047 0.00055 0.00019 0.00074 2.05028 R11 2.84998 0.00090 0.00039 0.00150 0.00188 2.85187 R12 2.03492 0.00003 0.00006 -0.00003 0.00003 2.03495 R13 2.48713 -0.00013 0.00002 -0.00017 -0.00015 2.48697 R14 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R15 2.03071 0.00002 0.00003 0.00000 0.00003 2.03074 A1 2.03025 0.00002 -0.00008 0.00018 0.00010 2.03035 A2 2.12702 -0.00007 -0.00002 -0.00028 -0.00030 2.12673 A3 2.12591 0.00005 0.00010 0.00009 0.00019 2.12610 A4 2.08849 -0.00002 0.00007 -0.00027 -0.00021 2.08828 A5 2.17944 -0.00032 -0.00032 -0.00055 -0.00088 2.17856 A6 2.01501 0.00034 0.00028 0.00100 0.00126 2.01627 A7 1.90502 0.00132 0.00424 0.00196 0.00623 1.91125 A8 1.90537 0.00116 0.00418 0.00127 0.00551 1.91088 A9 1.96064 -0.00141 -0.00509 0.00119 -0.00388 1.95676 A10 1.86439 0.00032 0.00461 -0.00115 0.00349 1.86788 A11 1.91905 -0.00074 -0.00287 -0.00341 -0.00630 1.91276 A12 1.90683 -0.00056 -0.00470 0.00005 -0.00466 1.90216 A13 1.93004 -0.00071 -0.00611 0.00134 -0.00475 1.92529 A14 1.90830 -0.00092 -0.00514 -0.00170 -0.00684 1.90146 A15 1.95115 -0.00119 -0.00229 -0.00168 -0.00398 1.94717 A16 1.87098 0.00035 0.00267 0.00086 0.00363 1.87461 A17 1.90738 0.00127 0.00354 0.00347 0.00706 1.91444 A18 1.89391 0.00130 0.00755 -0.00227 0.00529 1.89920 A19 2.01093 0.00011 0.00148 -0.00145 0.00002 2.01094 A20 2.18015 0.00004 -0.00052 0.00086 0.00032 2.18047 A21 2.09193 -0.00014 -0.00094 0.00075 -0.00020 2.09172 A22 2.12624 0.00000 0.00021 -0.00030 -0.00009 2.12615 A23 2.12669 -0.00001 -0.00013 0.00012 -0.00001 2.12668 A24 2.03025 0.00002 -0.00008 0.00018 0.00010 2.03036 D1 -0.00111 0.00026 0.00117 0.00148 0.00265 0.00154 D2 3.11561 0.00054 0.00295 0.01060 0.01355 3.12916 D3 3.13867 0.00010 0.00084 -0.00146 -0.00062 3.13805 D4 -0.02781 0.00039 0.00263 0.00766 0.01029 -0.01752 D5 0.11648 -0.00114 0.00070 -0.02368 -0.02295 0.09353 D6 2.14850 0.00064 0.01121 -0.02324 -0.01206 2.13644 D7 -2.01673 -0.00020 0.00480 -0.02152 -0.01671 -2.03345 D8 -3.04905 -0.00087 0.00242 -0.01491 -0.01247 -3.06152 D9 -1.01703 0.00090 0.01293 -0.01448 -0.00158 -1.01861 D10 1.10092 0.00007 0.00651 -0.01275 -0.00623 1.09469 D11 -2.09669 0.00012 0.00975 -0.06139 -0.05163 -2.14832 D12 -0.04053 -0.00044 0.00645 -0.06058 -0.05413 -0.09466 D13 2.05701 -0.00018 0.01102 -0.06562 -0.05457 2.00243 D14 2.06126 -0.00009 0.00977 -0.06229 -0.05251 2.00875 D15 -2.16576 -0.00065 0.00647 -0.06148 -0.05501 -2.22078 D16 -0.06823 -0.00039 0.01105 -0.06652 -0.05545 -0.12368 D17 0.02043 0.00027 0.00855 -0.05896 -0.05043 -0.03000 D18 2.07659 -0.00028 0.00525 -0.05815 -0.05293 2.02366 D19 -2.10906 -0.00003 0.00982 -0.06319 -0.05337 -2.16244 D20 -1.09735 0.00005 -0.00757 0.01628 0.00872 -1.08864 D21 2.02348 0.00030 -0.00679 0.02543 0.01864 2.04213 D22 3.04338 0.00086 -0.00074 0.01328 0.01250 3.05588 D23 -0.11897 0.00111 0.00003 0.02243 0.02243 -0.09654 D24 1.00859 -0.00097 -0.01044 0.01161 0.00120 1.00979 D25 -2.15376 -0.00072 -0.00966 0.02076 0.01113 -2.14263 D26 -3.11953 -0.00050 -0.00180 -0.01091 -0.01271 -3.13224 D27 0.02243 -0.00034 -0.00104 -0.00857 -0.00961 0.01282 D28 0.00041 -0.00023 -0.00097 -0.00139 -0.00236 -0.00195 D29 -3.14082 -0.00008 -0.00021 0.00096 0.00075 -3.14007 Item Value Threshold Converged? Maximum Force 0.004871 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.100068 0.001800 NO RMS Displacement 0.037954 0.001200 NO Predicted change in Energy=-1.456264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645679 -1.339304 -0.176028 2 1 0 3.600604 -1.362875 -0.665558 3 1 0 2.316124 -2.259549 0.270558 4 6 0 1.920440 -0.242407 -0.120647 5 1 0 2.286159 0.661815 -0.577608 6 6 0 0.565003 -0.137470 0.535296 7 1 0 0.329391 -1.071563 1.030012 8 1 0 0.592342 0.629838 1.301856 9 6 0 -0.566883 0.211938 -0.497857 10 1 0 -1.082211 1.116784 -0.199323 11 1 0 -0.114391 0.400417 -1.465774 12 6 0 -1.559418 -0.916471 -0.635987 13 1 0 -1.153789 -1.841041 -1.010467 14 6 0 -2.836068 -0.839341 -0.325822 15 1 0 -3.496993 -1.677830 -0.436442 16 1 0 -3.274787 0.067188 0.049067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073348 0.000000 3 H 1.074661 1.824890 0.000000 4 C 1.316139 2.091728 2.092480 0.000000 5 H 2.072438 2.415548 3.042146 1.077117 0.000000 6 C 2.505913 3.486909 2.764006 1.509464 2.199952 7 H 2.625149 3.696031 2.436224 2.131420 3.068873 8 H 3.205909 4.109898 3.519028 2.132643 2.530301 9 C 3.581966 4.458263 3.874332 2.556461 2.889394 10 H 4.464311 5.319289 4.813429 3.296893 3.419944 11 H 3.508284 4.189359 3.999709 2.522524 2.572899 12 C 4.251258 5.179380 4.200656 3.581808 4.157266 13 H 3.922242 4.790809 3.722428 3.577470 4.276084 14 C 5.506536 6.466857 5.377522 4.798207 5.343601 15 H 6.157502 7.108275 5.884776 5.613265 6.240090 16 H 6.089401 7.058808 6.059790 5.207210 5.627648 6 7 8 9 10 6 C 0.000000 7 H 1.082953 0.000000 8 H 1.084954 1.742931 0.000000 9 C 1.571832 2.187480 2.181149 0.000000 10 H 2.196846 2.879714 2.301040 1.083250 0.000000 11 H 2.180637 2.931316 2.865638 1.084959 1.747499 12 C 2.547923 2.523333 3.282740 1.509143 2.133665 13 H 2.871546 2.637323 3.808025 2.195894 3.067866 14 C 3.577908 3.451426 4.069621 2.506787 2.630292 15 H 4.451606 4.142375 5.006963 3.487197 3.700981 16 H 3.875860 3.905011 4.103748 2.766374 2.443509 11 12 13 14 15 11 H 0.000000 12 C 2.123875 0.000000 13 H 2.512327 1.076847 0.000000 14 C 3.200627 1.316049 2.074176 0.000000 15 H 4.101296 2.091335 2.418005 1.073370 0.000000 16 H 3.520495 2.092695 3.043450 1.074622 1.824879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636897 0.752373 -0.027410 2 1 0 -3.555478 0.854809 -0.573113 3 1 0 -2.361512 1.578945 0.601747 4 6 0 -1.891320 -0.328332 -0.119146 5 1 0 -2.202427 -1.137642 -0.758217 6 6 0 -0.583038 -0.536889 0.604305 7 1 0 -0.405040 0.293492 1.276295 8 1 0 -0.645663 -1.431651 1.214717 9 6 0 0.626458 -0.679393 -0.389411 10 1 0 1.141080 -1.617992 -0.223202 11 1 0 0.247506 -0.692584 -1.405953 12 6 0 1.598988 0.465818 -0.247314 13 1 0 1.198612 1.438867 -0.476385 14 6 0 2.852254 0.346965 0.136330 15 1 0 3.499084 1.198577 0.228484 16 1 0 3.285170 -0.608069 0.371501 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3029307 1.5430320 1.4512864 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 214.1547050372 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) = -231.687075539 A.U. after 11 cycles Convg = 0.2067D-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 0.000125083 -0.000050279 0.000216223 2 1 0.000002285 -0.000002707 -0.000013715 3 1 -0.000044995 -0.000013353 -0.000106127 4 6 -0.000448843 -0.000205102 -0.000144031 5 1 -0.000159729 -0.000080915 -0.000140380 6 6 -0.000287665 0.000141746 -0.000519305 7 1 -0.000516999 0.000044230 0.000113904 8 1 0.000258030 0.000483299 -0.000317968 9 6 0.000423163 -0.000403780 0.000471008 10 1 -0.000087093 -0.000248202 0.000604565 11 1 0.000290340 0.000523614 0.000058312 12 6 0.000327198 -0.000194664 -0.000326047 13 1 0.000103052 -0.000049400 0.000216986 14 6 -0.000008752 0.000097612 -0.000225819 15 1 0.000014678 -0.000022965 0.000052494 16 1 0.000010247 -0.000019135 0.000059901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604565 RMS 0.000257824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001442058 RMS 0.000252408 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= -2.43D-04 DEPred=-1.46D-04 R= 1.67D+00 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 7.3448D-01 5.1041D-01 Trust test= 1.67D+00 RLast= 1.70D-01 DXMaxT set to 5.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00631 0.00651 0.01718 0.01887 Eigenvalues --- 0.03190 0.03198 0.03198 0.03481 0.04093 Eigenvalues --- 0.04137 0.05381 0.05385 0.09235 0.12650 Eigenvalues --- 0.12744 0.14345 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16299 0.21931 0.21991 Eigenvalues --- 0.21995 0.22889 0.30703 0.31452 0.35228 Eigenvalues --- 0.35332 0.35396 0.35419 0.36359 0.36367 Eigenvalues --- 0.36641 0.36648 0.36802 0.36806 0.48591 Eigenvalues --- 0.62895 0.63007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.20436217D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.85303 -2.85303 Maximum step size ( 0.510) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.18185637 RMS(Int)= 0.43192211 Iteration 2 RMS(Cart)= 0.14458572 RMS(Int)= 0.35668529 Iteration 3 RMS(Cart)= 0.13045414 RMS(Int)= 0.28378864 Iteration 4 RMS(Cart)= 0.13072871 RMS(Int)= 0.21105908 Iteration 5 RMS(Cart)= 0.12828487 RMS(Int)= 0.13835233 Iteration 6 RMS(Cart)= 0.12600466 RMS(Int)= 0.06575872 Iteration 7 RMS(Cart)= 0.11260343 RMS(Int)= 0.00535838 Iteration 8 RMS(Cart)= 0.00793680 RMS(Int)= 0.00283461 Iteration 9 RMS(Cart)= 0.00004100 RMS(Int)= 0.00283458 Iteration 10 RMS(Cart)= 0.00000019 RMS(Int)= 0.00283458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02833 0.00001 -0.00012 -0.00125 -0.00137 2.02696 R2 2.03082 -0.00002 0.00013 0.00116 0.00129 2.03210 R3 2.48714 0.00010 -0.00006 -0.00024 -0.00030 2.48685 R4 2.03546 -0.00006 0.00004 0.00043 0.00047 2.03593 R5 2.85247 -0.00037 0.00036 0.00217 0.00252 2.85500 R6 2.04648 0.00013 0.00040 0.00008 0.00049 2.04697 R7 2.05027 0.00012 0.00071 0.00654 0.00725 2.05752 R8 2.97033 -0.00144 -0.01140 -0.07794 -0.08934 2.88099 R9 2.04705 0.00000 -0.00038 -0.00807 -0.00845 2.03860 R10 2.05028 0.00016 0.00105 0.01036 0.01141 2.06168 R11 2.85187 -0.00013 0.00267 0.02711 0.02978 2.88165 R12 2.03495 0.00001 0.00004 0.00024 0.00029 2.03524 R13 2.48697 -0.00004 -0.00022 -0.00274 -0.00295 2.48402 R14 2.02838 0.00000 -0.00001 -0.00015 -0.00016 2.02821 R15 2.03074 0.00000 0.00005 0.00039 0.00044 2.03118 A1 2.03035 0.00000 0.00014 0.00194 0.00179 2.03214 A2 2.12673 0.00000 -0.00042 -0.00472 -0.00543 2.12130 A3 2.12610 0.00000 0.00027 0.00261 0.00260 2.12870 A4 2.08828 0.00005 -0.00030 -0.00308 -0.00737 2.08091 A5 2.17856 0.00000 -0.00125 -0.01274 -0.01805 2.16051 A6 2.01627 -0.00006 0.00179 0.01759 0.01520 2.03147 A7 1.91125 0.00022 0.00883 0.08098 0.08402 1.99527 A8 1.91088 0.00022 0.00781 0.07179 0.07541 1.98629 A9 1.95676 -0.00042 -0.00551 -0.04394 -0.04790 1.90886 A10 1.86788 0.00011 0.00496 0.04052 0.03560 1.90348 A11 1.91276 -0.00010 -0.00893 -0.09252 -0.10033 1.81243 A12 1.90216 -0.00001 -0.00661 -0.05330 -0.05882 1.84334 A13 1.92529 -0.00018 -0.00674 -0.05111 -0.05576 1.86952 A14 1.90146 -0.00013 -0.00970 -0.09020 -0.10002 1.80145 A15 1.94717 -0.00020 -0.00564 -0.05587 -0.06050 1.88667 A16 1.87461 0.00008 0.00515 0.04867 0.04432 1.91892 A17 1.91444 0.00029 0.01002 0.10328 0.10958 2.02402 A18 1.89920 0.00015 0.00750 0.04912 0.04850 1.94769 A19 2.01094 -0.00007 0.00002 -0.00862 -0.01223 1.99872 A20 2.18047 0.00001 0.00046 0.00779 0.00462 2.18509 A21 2.09172 0.00005 -0.00029 0.00218 -0.00182 2.08991 A22 2.12615 -0.00001 -0.00013 -0.00273 -0.00309 2.12306 A23 2.12668 0.00001 -0.00002 0.00055 0.00030 2.12698 A24 2.03036 0.00000 0.00015 0.00207 0.00199 2.03234 D1 0.00154 0.00001 0.00376 0.03920 0.04365 0.04519 D2 3.12916 -0.00003 0.01922 0.19853 0.21706 -2.93697 D3 3.13805 0.00012 -0.00087 -0.00209 -0.00227 3.13578 D4 -0.01752 0.00008 0.01459 0.15724 0.17114 0.15362 D5 0.09353 -0.00026 -0.03255 -0.40056 -0.43740 -0.34387 D6 2.13644 0.00013 -0.01711 -0.26325 -0.27709 1.85935 D7 -2.03345 -0.00001 -0.02370 -0.31017 -0.33373 -2.36718 D8 -3.06152 -0.00030 -0.01768 -0.24725 -0.26864 2.95302 D9 -1.01861 0.00009 -0.00224 -0.10995 -0.10833 -1.12695 D10 1.09469 -0.00005 -0.00884 -0.15687 -0.16498 0.92971 D11 -2.14832 -0.00031 -0.07322 -1.27617 -1.34917 2.78570 D12 -0.09466 -0.00039 -0.07677 -1.30071 -1.37758 -1.47224 D13 2.00243 -0.00041 -0.07740 -1.33380 -1.40951 0.59292 D14 2.00875 -0.00024 -0.07447 -1.28492 -1.35984 0.64891 D15 -2.22078 -0.00032 -0.07802 -1.30946 -1.38825 2.67416 D16 -0.12368 -0.00035 -0.07865 -1.34256 -1.42018 -1.54386 D17 -0.03000 -0.00031 -0.07152 -1.25082 -1.32326 -1.35326 D18 2.02366 -0.00039 -0.07507 -1.27536 -1.35167 0.67198 D19 -2.16244 -0.00042 -0.07570 -1.30845 -1.38360 2.73714 D20 -1.08864 0.00013 0.01236 0.22051 0.23299 -0.85565 D21 2.04213 0.00007 0.02644 0.36646 0.39251 2.43464 D22 3.05588 0.00029 0.01773 0.25124 0.27314 -2.95417 D23 -0.09654 0.00024 0.03181 0.39720 0.43266 0.33612 D24 1.00979 -0.00006 0.00171 0.10566 0.10385 1.11364 D25 -2.14263 -0.00011 0.01579 0.25161 0.26337 -1.87926 D26 -3.13224 0.00008 -0.01803 -0.18569 -0.20386 2.94708 D27 0.01282 -0.00002 -0.01363 -0.14884 -0.16262 -0.14980 D28 -0.00195 0.00002 -0.00334 -0.03351 -0.03670 -0.03865 D29 -3.14007 -0.00009 0.00106 0.00334 0.00455 -3.13552 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 2.015210 0.001800 NO RMS Displacement 0.883363 0.001200 NO Predicted change in Energy=-3.699070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158957 -1.701895 -0.066664 2 1 0 2.808680 -2.199955 -0.759712 3 1 0 2.154953 -2.078019 0.940746 4 6 0 1.449274 -0.651888 -0.421127 5 1 0 1.490318 -0.309393 -1.441782 6 6 0 0.721105 0.239373 0.557616 7 1 0 0.538789 -0.214649 1.524038 8 1 0 1.193287 1.209481 0.703897 9 6 0 -0.675968 0.538953 0.025911 10 1 0 -1.276119 0.848824 0.867080 11 1 0 -0.511672 1.383274 -0.645209 12 6 0 -1.169128 -0.690575 -0.729323 13 1 0 -0.467506 -1.087637 -1.443464 14 6 0 -2.393075 -1.167737 -0.683035 15 1 0 -2.728371 -1.925026 -1.365699 16 1 0 -3.122323 -0.793001 0.012005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072623 0.000000 3 H 1.075341 1.825865 0.000000 4 C 1.315983 2.087854 2.094405 0.000000 5 H 2.068113 2.403648 3.040759 1.077369 0.000000 6 C 2.495129 3.470395 2.751912 1.510799 2.211430 7 H 2.714255 3.782772 2.534634 2.191764 3.116163 8 H 3.162656 4.046715 3.433447 2.189955 2.645590 9 C 3.614799 4.501288 3.962270 2.476813 2.750747 10 H 4.379246 5.350428 4.510443 3.367400 3.784902 11 H 4.121316 4.886448 4.648300 2.835032 2.740002 12 C 3.540909 4.254657 3.970345 2.636761 2.779487 13 H 3.028399 3.526778 3.680028 2.215648 2.106832 14 C 4.624526 5.303735 4.914249 3.885659 4.048850 15 H 5.061942 5.576893 5.402772 4.468313 4.518119 16 H 5.359496 6.144254 5.510306 4.594237 4.860435 6 7 8 9 10 6 C 0.000000 7 H 1.083212 0.000000 8 H 1.088790 1.768939 0.000000 9 C 1.524556 2.070733 2.098426 0.000000 10 H 2.110948 2.203737 2.500934 1.078780 0.000000 11 H 2.067615 2.891791 2.181095 1.090996 1.776805 12 C 2.468601 2.867250 3.353407 1.524901 2.220292 13 H 2.679192 3.252816 3.556142 2.201889 3.121274 14 C 3.635559 3.791487 4.520702 2.522667 2.777942 15 H 4.503626 4.685115 5.430265 3.495730 3.845593 16 H 4.016892 4.003058 4.807613 2.785488 2.614423 11 12 13 14 15 11 H 0.000000 12 C 2.177194 0.000000 13 H 2.597029 1.077000 0.000000 14 C 3.169979 1.314485 2.071831 0.000000 15 H 4.046939 2.088081 2.412215 1.073285 0.000000 16 H 3.461734 2.091657 3.041916 1.074854 1.826129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244865 0.907836 0.248876 2 1 0 -2.841258 1.630911 -0.272657 3 1 0 -2.411667 0.823997 1.307889 4 6 0 -1.396264 0.128199 -0.386619 5 1 0 -1.267472 0.246929 -1.449651 6 6 0 -0.722696 -1.069187 0.241939 7 1 0 -0.715665 -1.059524 1.325085 8 1 0 -1.114369 -2.024884 -0.102592 9 6 0 0.755172 -1.072352 -0.132451 10 1 0 1.264744 -1.688915 0.591394 11 1 0 0.764151 -1.559657 -1.108528 12 6 0 1.223789 0.375876 -0.223871 13 1 0 0.588764 1.014683 -0.814293 14 6 0 2.378813 0.827396 0.211930 15 1 0 2.727594 1.812099 -0.034347 16 1 0 3.041482 0.217747 0.798878 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3887625 2.1709420 1.7698519 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 220.8856508845 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) = -231.670533697 A.U. after 13 cycles Convg = 0.8745D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001985857 -0.000266559 -0.000145459 2 1 -0.004277780 -0.005096800 -0.001877097 3 1 0.001198071 0.001747507 -0.000511396 4 6 0.031665716 0.011538037 0.017391903 5 1 0.000379641 0.002165578 0.001538280 6 6 -0.011355066 -0.002417603 0.006998055 7 1 0.017173861 -0.007700612 0.000163480 8 1 0.010842645 -0.008571020 0.000752722 9 6 0.008929489 -0.004330421 -0.012654918 10 1 -0.011803590 -0.000664937 -0.006017922 11 1 -0.016697445 -0.004024812 -0.005164783 12 6 -0.018189881 0.020803536 -0.007263928 13 1 -0.007698243 0.000366231 0.002800057 14 6 -0.002667742 0.000172526 0.001513523 15 1 0.001239584 -0.004631308 0.003959551 16 1 -0.000725117 0.000910657 -0.001482068 ------------------------------------------------------------------- Cartesian Forces: Max 0.031665716 RMS 0.009040803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053800312 RMS 0.012538261 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.65D-02 DEPred=-3.70D-03 R=-4.47D+00 Trust test=-4.47D+00 RLast= 4.27D+00 DXMaxT set to 2.55D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00395 0.00650 0.01581 0.01748 Eigenvalues --- 0.02908 0.03195 0.03202 0.03205 0.04543 Eigenvalues --- 0.04636 0.05531 0.06057 0.08217 0.11866 Eigenvalues --- 0.12212 0.12979 0.15622 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16188 0.20005 0.22014 Eigenvalues --- 0.22091 0.23018 0.30001 0.31450 0.35135 Eigenvalues --- 0.35285 0.35336 0.35423 0.36344 0.36411 Eigenvalues --- 0.36639 0.36648 0.36799 0.36806 0.52067 Eigenvalues --- 0.62899 0.63190 RFO step: Lambda=-4.63715747D-03 EMin= 2.19247595D-03 Quartic linear search produced a step of -0.61610. Iteration 1 RMS(Cart)= 0.20152370 RMS(Int)= 0.20321416 Iteration 2 RMS(Cart)= 0.13159983 RMS(Int)= 0.13000783 Iteration 3 RMS(Cart)= 0.12898586 RMS(Int)= 0.05730046 Iteration 4 RMS(Cart)= 0.10223060 RMS(Int)= 0.00320291 Iteration 5 RMS(Cart)= 0.00471689 RMS(Int)= 0.00096315 Iteration 6 RMS(Cart)= 0.00001239 RMS(Int)= 0.00096313 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02696 0.00099 0.00084 -0.00016 0.00069 2.02765 R2 2.03210 -0.00109 -0.00079 0.00018 -0.00061 2.03149 R3 2.48685 0.00161 0.00018 -0.00048 -0.00029 2.48655 R4 2.03593 -0.00075 -0.00029 0.00105 0.00076 2.03669 R5 2.85500 -0.00166 -0.00155 0.00867 0.00711 2.86211 R6 2.04697 0.00048 -0.00030 -0.00406 -0.00436 2.04261 R7 2.05752 -0.00283 -0.00447 -0.00152 -0.00599 2.05152 R8 2.88099 0.05380 0.05504 0.06975 0.12479 3.00578 R9 2.03860 0.00168 0.00520 -0.00526 -0.00006 2.03854 R10 2.06168 -0.00245 -0.00703 0.00046 -0.00657 2.05511 R11 2.88165 -0.00491 -0.01835 0.01541 -0.00293 2.87871 R12 2.03524 -0.00701 -0.00018 -0.00596 -0.00613 2.02910 R13 2.48402 0.00343 0.00182 0.00029 0.00211 2.48613 R14 2.02821 0.00036 0.00010 0.00013 0.00023 2.02844 R15 2.03118 -0.00015 -0.00027 0.00007 -0.00020 2.03098 A1 2.03214 -0.00028 -0.00110 0.00068 -0.00028 2.03185 A2 2.12130 0.00147 0.00334 -0.00045 0.00303 2.12432 A3 2.12870 -0.00101 -0.00160 -0.00067 -0.00214 2.12656 A4 2.08091 -0.00084 0.00454 -0.00919 -0.00247 2.07844 A5 2.16051 0.00532 0.01112 -0.00178 0.01156 2.17207 A6 2.03147 -0.00405 -0.00937 0.00318 -0.00392 2.02755 A7 1.99527 -0.01598 -0.05177 0.01086 -0.04327 1.95200 A8 1.98629 -0.02141 -0.04646 -0.03000 -0.07687 1.90942 A9 1.90886 0.04090 0.02951 0.05920 0.08772 1.99658 A10 1.90348 0.00410 -0.02193 -0.01486 -0.03482 1.86866 A11 1.81243 -0.00034 0.06181 -0.01084 0.05053 1.86296 A12 1.84334 -0.00370 0.03624 -0.01317 0.02478 1.86813 A13 1.86952 -0.00964 0.03435 -0.01779 0.01795 1.88747 A14 1.80145 0.00155 0.06162 0.00677 0.06806 1.86950 A15 1.88667 0.04708 0.03727 0.04569 0.08232 1.96899 A16 1.91892 0.00370 -0.02730 -0.00296 -0.02883 1.89009 A17 2.02402 -0.02412 -0.06751 -0.02563 -0.09308 1.93094 A18 1.94769 -0.01403 -0.02988 -0.00156 -0.03344 1.91425 A19 1.99872 0.00607 0.00753 0.00155 0.01103 2.00975 A20 2.18509 -0.00291 -0.00284 0.00055 -0.00035 2.18473 A21 2.08991 -0.00273 0.00112 -0.00892 -0.00585 2.08406 A22 2.12306 0.00051 0.00190 -0.00095 0.00106 2.12412 A23 2.12698 0.00026 -0.00018 0.00052 0.00045 2.12742 A24 2.03234 -0.00063 -0.00122 0.00005 -0.00106 2.03128 D1 0.04519 -0.00441 -0.02689 -0.00687 -0.03416 0.01103 D2 -2.93697 -0.00733 -0.13373 0.05280 -0.08053 -3.01750 D3 3.13578 -0.00013 0.00140 -0.01749 -0.01649 3.11929 D4 0.15362 -0.00305 -0.10544 0.04219 -0.06286 0.09076 D5 -0.34387 0.01738 0.26948 -0.08268 0.18693 -0.15694 D6 1.85935 -0.00981 0.17071 -0.12054 0.05102 1.91038 D7 -2.36718 0.00002 0.20561 -0.11556 0.08967 -2.27751 D8 2.95302 0.01429 0.16551 -0.02352 0.14171 3.09473 D9 -1.12695 -0.01289 0.06674 -0.06139 0.00581 -1.12114 D10 0.92971 -0.00307 0.10164 -0.05640 0.04446 0.97416 D11 2.78570 0.00351 0.83122 -0.07423 0.75782 -2.73966 D12 -1.47224 0.00442 0.84872 -0.08178 0.76626 -0.70598 D13 0.59292 0.01002 0.86839 -0.05995 0.80915 1.40207 D14 0.64891 0.00147 0.83779 -0.11132 0.72581 1.37472 D15 2.67416 0.00237 0.85530 -0.11887 0.73424 -2.87478 D16 -1.54386 0.00797 0.87497 -0.09704 0.77714 -0.76673 D17 -1.35326 -0.00147 0.81526 -0.08495 0.73179 -0.62148 D18 0.67198 -0.00057 0.83276 -0.09250 0.74022 1.41221 D19 2.73714 0.00503 0.85243 -0.07067 0.78312 -2.76292 D20 -0.85565 -0.00436 -0.14354 0.01855 -0.12539 -0.98104 D21 2.43464 -0.00754 -0.24182 0.07253 -0.16959 2.26505 D22 -2.95417 -0.01142 -0.16828 0.02409 -0.14383 -3.09800 D23 0.33612 -0.01460 -0.26656 0.07806 -0.18803 0.14809 D24 1.11364 0.01687 -0.06398 0.05174 -0.01236 1.10128 D25 -1.87926 0.01368 -0.16226 0.10572 -0.05656 -1.93582 D26 2.94708 0.00736 0.12560 -0.05879 0.06680 3.01388 D27 -0.14980 0.00358 0.10019 -0.04816 0.05203 -0.09777 D28 -0.03865 0.00334 0.02261 -0.00309 0.01953 -0.01912 D29 -3.13552 -0.00045 -0.00280 0.00755 0.00475 -3.13077 Item Value Threshold Converged? Maximum Force 0.053800 0.000450 NO RMS Force 0.012538 0.000300 NO Maximum Displacement 1.232757 0.001800 NO RMS Displacement 0.525786 0.001200 NO Predicted change in Energy=-1.757807D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529023 -1.529829 -0.114676 2 1 0 3.414430 -1.739438 -0.683377 3 1 0 2.264988 -2.247323 0.641069 4 6 0 1.825841 -0.434592 -0.308045 5 1 0 2.142665 0.264716 -1.064473 6 6 0 0.660461 -0.000816 0.556611 7 1 0 0.371804 -0.770743 1.258210 8 1 0 0.947618 0.869336 1.138803 9 6 0 -0.649174 0.393331 -0.255477 10 1 0 -1.243882 1.047199 0.362972 11 1 0 -0.326770 0.951708 -1.131245 12 6 0 -1.461628 -0.819504 -0.690847 13 1 0 -0.925149 -1.541599 -1.277121 14 6 0 -2.754008 -0.974369 -0.499590 15 1 0 -3.293290 -1.796918 -0.929463 16 1 0 -3.331729 -0.271028 0.071927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072987 0.000000 3 H 1.075017 1.825738 0.000000 4 C 1.315827 2.089764 2.092764 0.000000 5 H 2.066828 2.404008 3.038779 1.077772 0.000000 6 C 2.505999 3.484927 2.761962 1.514563 2.212543 7 H 2.667325 3.737072 2.478972 2.163418 3.098868 8 H 3.134972 4.026314 3.420054 2.136556 2.578397 9 C 3.717433 4.609195 4.033508 2.610349 2.909533 10 H 4.593913 5.528115 4.821139 3.474071 3.757469 11 H 3.917524 4.630273 4.482422 2.689464 2.564083 12 C 4.094121 4.962083 4.207177 3.331988 3.782334 13 H 3.644547 4.384475 3.788730 3.119699 3.566437 14 C 5.326079 6.218419 5.302060 4.615525 5.082502 15 H 5.885112 6.712478 5.793435 5.333628 5.815338 16 H 5.997318 6.945313 5.962626 5.174134 5.616708 6 7 8 9 10 6 C 0.000000 7 H 1.080903 0.000000 8 H 1.085620 1.742320 0.000000 9 C 1.590593 2.165344 2.172635 0.000000 10 H 2.182282 2.591680 2.331570 1.078749 0.000000 11 H 2.175037 3.027266 2.604605 1.087520 1.755818 12 C 2.594160 2.676317 3.464717 1.523350 2.154653 13 H 2.872411 2.950290 3.893142 2.205419 3.081132 14 C 3.704318 3.591939 4.448102 2.522007 2.666689 15 H 4.589831 4.389973 5.419588 3.498970 3.736236 16 H 4.030573 3.920859 4.555377 2.782924 2.486269 11 12 13 14 15 11 H 0.000000 12 C 2.149196 0.000000 13 H 2.568252 1.073754 0.000000 14 C 3.162317 1.315603 2.066647 0.000000 15 H 4.049185 2.089799 2.407102 1.073407 0.000000 16 H 3.460128 2.092828 3.037418 1.074747 1.825541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560741 0.829052 0.114137 2 1 0 -3.400557 1.177251 -0.455748 3 1 0 -2.411521 1.287624 1.074921 4 6 0 -1.778151 -0.133385 -0.324806 5 1 0 -1.980865 -0.575970 -1.286377 6 6 0 -0.674069 -0.777503 0.487606 7 1 0 -0.498503 -0.251735 1.415559 8 1 0 -0.961215 -1.792148 0.745705 9 6 0 0.726551 -0.865724 -0.261037 10 1 0 1.299514 -1.660243 0.190796 11 1 0 0.520897 -1.137803 -1.293693 12 6 0 1.501576 0.445111 -0.220522 13 1 0 0.979403 1.296360 -0.615059 14 6 0 2.758999 0.571139 0.145288 15 1 0 3.285455 1.501078 0.044001 16 1 0 3.322404 -0.256552 0.535908 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4583614 1.6388719 1.4853790 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 213.7824518838 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) = -231.688603657 A.U. after 13 cycles Convg = 0.7318D-08 -V/T = 2.0022 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 -0.000104311 -0.001569367 0.000773016 2 1 -0.001383818 -0.001752540 -0.002145066 3 1 0.000442302 0.000447094 -0.000057619 4 6 -0.000802729 0.003558798 0.006581438 5 1 -0.002661018 0.000205674 0.000025326 6 6 -0.018477973 0.002452555 -0.007828744 7 1 0.004398613 -0.003291270 0.001402326 8 1 0.002869537 0.000771187 -0.001476009 9 6 0.015478925 -0.011396386 0.004893858 10 1 -0.003774241 0.001212133 0.000614113 11 1 -0.003560717 -0.000175948 -0.000364037 12 6 0.005571443 0.010710181 -0.006405993 13 1 0.002241712 -0.001628062 0.000237389 14 6 -0.000418946 0.001899741 0.001605709 15 1 0.000651444 -0.001984321 0.003152602 16 1 -0.000470223 0.000540530 -0.001008311 ------------------------------------------------------------------- Cartesian Forces: Max 0.018477973 RMS 0.004932398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014537936 RMS 0.003267279 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -1.53D-03 DEPred=-1.76D-02 R= 8.69D-02 Trust test= 8.69D-02 RLast= 1.97D+00 DXMaxT set to 1.28D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00480 0.00650 0.01726 0.02099 Eigenvalues --- 0.03192 0.03200 0.03201 0.03651 0.03933 Eigenvalues --- 0.04189 0.05368 0.05738 0.09277 0.12696 Eigenvalues --- 0.12890 0.15435 0.15723 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.18806 0.20274 0.22044 Eigenvalues --- 0.22245 0.23314 0.31449 0.35079 0.35283 Eigenvalues --- 0.35303 0.35407 0.36004 0.36349 0.36637 Eigenvalues --- 0.36648 0.36799 0.36805 0.41152 0.52105 Eigenvalues --- 0.62909 0.63272 RFO step: Lambda=-2.83540657D-03 EMin= 1.60791458D-04 Quartic linear search produced a step of -0.15936. Iteration 1 RMS(Cart)= 0.07330820 RMS(Int)= 0.00108284 Iteration 2 RMS(Cart)= 0.00220194 RMS(Int)= 0.00009611 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00009610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02765 0.00034 0.00011 0.00042 0.00053 2.02818 R2 2.03149 -0.00045 -0.00011 -0.00047 -0.00058 2.03091 R3 2.48655 0.00162 0.00009 0.00098 0.00107 2.48762 R4 2.03669 -0.00067 -0.00020 -0.00124 -0.00143 2.03526 R5 2.86211 -0.00668 -0.00154 -0.00765 -0.00918 2.85293 R6 2.04261 0.00208 0.00062 0.00709 0.00771 2.05032 R7 2.05152 0.00059 -0.00020 0.00250 0.00230 2.05382 R8 3.00578 -0.01454 -0.00565 -0.06337 -0.06902 2.93676 R9 2.03854 0.00317 0.00136 0.00580 0.00716 2.04570 R10 2.05511 -0.00085 -0.00077 0.00233 0.00156 2.05668 R11 2.87871 -0.01094 -0.00428 -0.00664 -0.01092 2.86780 R12 2.02910 0.00209 0.00093 -0.00043 0.00050 2.02960 R13 2.48613 0.00073 0.00013 0.00072 0.00085 2.48698 R14 2.02844 -0.00007 -0.00001 0.00008 0.00007 2.02852 R15 2.03098 0.00007 -0.00004 0.00015 0.00012 2.03109 A1 2.03185 -0.00023 -0.00024 -0.00063 -0.00099 2.03086 A2 2.12432 0.00031 0.00038 0.00124 0.00151 2.12583 A3 2.12656 -0.00001 -0.00007 0.00012 -0.00007 2.12649 A4 2.07844 0.00152 0.00157 0.00424 0.00576 2.08420 A5 2.17207 0.00133 0.00103 0.00134 0.00233 2.17439 A6 2.02755 -0.00259 -0.00180 -0.00250 -0.00435 2.02320 A7 1.95200 -0.00194 -0.00649 0.00306 -0.00347 1.94853 A8 1.90942 0.00132 0.00023 0.00279 0.00277 1.91219 A9 1.99658 -0.00798 -0.00635 -0.01387 -0.02033 1.97624 A10 1.86866 -0.00053 -0.00012 0.01713 0.01725 1.88591 A11 1.86296 0.00649 0.00794 0.00438 0.01246 1.87541 A12 1.86813 0.00330 0.00542 -0.01209 -0.00669 1.86144 A13 1.88747 0.00287 0.00603 -0.02487 -0.01884 1.86864 A14 1.86950 0.00433 0.00509 -0.00723 -0.00222 1.86728 A15 1.96899 -0.00543 -0.00348 0.00681 0.00324 1.97223 A16 1.89009 -0.00135 -0.00247 0.00115 -0.00123 1.88886 A17 1.93094 0.00085 -0.00263 0.00053 -0.00218 1.92876 A18 1.91425 -0.00104 -0.00240 0.02271 0.02024 1.93450 A19 2.00975 0.00040 0.00019 0.01164 0.01164 2.02139 A20 2.18473 -0.00232 -0.00068 -0.00590 -0.00679 2.17795 A21 2.08406 0.00217 0.00122 -0.00207 -0.00106 2.08300 A22 2.12412 -0.00001 0.00032 0.00129 0.00153 2.12565 A23 2.12742 0.00029 -0.00012 0.00013 -0.00008 2.12735 A24 2.03128 -0.00022 -0.00015 -0.00086 -0.00109 2.03019 D1 0.01103 -0.00133 -0.00151 -0.00288 -0.00437 0.00666 D2 -3.01750 -0.00397 -0.02176 -0.03644 -0.05822 -3.07572 D3 3.11929 0.00095 0.00299 0.02420 0.02721 -3.13668 D4 0.09076 -0.00169 -0.01726 -0.00936 -0.02664 0.06413 D5 -0.15694 0.00246 0.03991 0.02808 0.06795 -0.08899 D6 1.91038 0.00145 0.03603 0.05305 0.08907 1.99945 D7 -2.27751 0.00132 0.03889 0.03025 0.06917 -2.20834 D8 3.09473 -0.00033 0.02023 -0.00499 0.01522 3.10995 D9 -1.12114 -0.00134 0.01634 0.01998 0.03634 -1.08480 D10 0.97416 -0.00148 0.01921 -0.00282 0.01643 0.99060 D11 -2.73966 -0.00228 0.09424 -0.15649 -0.06225 -2.80191 D12 -0.70598 -0.00014 0.09742 -0.17152 -0.07417 -0.78016 D13 1.40207 -0.00182 0.09567 -0.14399 -0.04839 1.35369 D14 1.37472 0.00070 0.10104 -0.15440 -0.05341 1.32131 D15 -2.87478 0.00284 0.10422 -0.16944 -0.06534 -2.94012 D16 -0.76673 0.00116 0.10248 -0.14191 -0.03955 -0.80628 D17 -0.62148 -0.00330 0.09426 -0.17044 -0.07599 -0.69747 D18 1.41221 -0.00116 0.09744 -0.18548 -0.08792 1.32429 D19 -2.76292 -0.00285 0.09569 -0.15794 -0.06213 -2.82506 D20 -0.98104 0.00114 -0.01715 -0.00027 -0.01737 -0.99841 D21 2.26505 -0.00179 -0.03552 -0.04148 -0.07715 2.18790 D22 -3.09800 0.00060 -0.02061 0.02666 0.00615 -3.09184 D23 0.14809 -0.00233 -0.03898 -0.01455 -0.05362 0.09447 D24 1.10128 0.00239 -0.01458 0.01051 -0.00393 1.09735 D25 -1.93582 -0.00054 -0.03296 -0.03070 -0.06371 -1.99952 D26 3.01388 0.00473 0.02184 0.04876 0.07048 3.08436 D27 -0.09777 0.00251 0.01762 0.02532 0.04281 -0.05496 D28 -0.01912 0.00180 0.00274 0.00520 0.00807 -0.01105 D29 -3.13077 -0.00043 -0.00148 -0.01825 -0.01960 3.13282 Item Value Threshold Converged? Maximum Force 0.014538 0.000450 NO RMS Force 0.003267 0.000300 NO Maximum Displacement 0.221986 0.001800 NO RMS Displacement 0.074622 0.001200 NO Predicted change in Energy=-1.769365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444136 -1.554383 -0.123788 2 1 0 3.296960 -1.811539 -0.722510 3 1 0 2.150044 -2.271491 0.620704 4 6 0 1.795188 -0.421374 -0.291265 5 1 0 2.121030 0.267316 -1.052510 6 6 0 0.641435 0.040142 0.566094 7 1 0 0.350410 -0.717012 1.286657 8 1 0 0.929750 0.933405 1.113974 9 6 0 -0.623626 0.411271 -0.256713 10 1 0 -1.241149 1.037006 0.374956 11 1 0 -0.288675 1.007607 -1.103288 12 6 0 -1.402810 -0.803296 -0.726524 13 1 0 -0.854598 -1.508917 -1.322412 14 6 0 -2.681704 -1.010482 -0.495227 15 1 0 -3.197829 -1.862720 -0.894712 16 1 0 -3.267360 -0.335404 0.101842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073268 0.000000 3 H 1.074711 1.825156 0.000000 4 C 1.316393 2.091375 2.092975 0.000000 5 H 2.070146 2.411088 3.040728 1.077014 0.000000 6 C 2.503633 3.484398 2.760893 1.509704 2.204697 7 H 2.659744 3.730536 2.469531 2.159774 3.094462 8 H 3.164571 4.063381 3.464648 2.135206 2.560561 9 C 3.645906 4.530876 3.957311 2.558349 2.861320 10 H 4.532700 5.469284 4.744126 3.433667 3.732872 11 H 3.871882 4.577047 4.435311 2.654026 2.521367 12 C 3.965655 4.806704 4.073498 3.250001 3.697286 13 H 3.510045 4.205579 3.658564 3.044237 3.475947 14 C 5.167982 6.036371 5.116760 4.520090 5.000959 15 H 5.702734 6.497273 5.573448 5.231811 5.731685 16 H 5.844485 6.778556 5.776323 5.078515 5.543514 6 7 8 9 10 6 C 0.000000 7 H 1.084983 0.000000 8 H 1.086837 1.757649 0.000000 9 C 1.554068 2.145637 2.136441 0.000000 10 H 2.138784 2.537880 2.295579 1.082536 0.000000 11 H 2.141946 3.015721 2.531070 1.088346 1.758771 12 C 2.561482 2.670978 3.441569 1.517572 2.150838 13 H 2.864290 2.981006 3.883917 2.208208 3.084186 14 C 3.643278 3.529157 4.405772 2.512759 2.650401 15 H 4.527117 4.319840 5.374946 3.493508 3.721433 16 H 3.954143 3.825920 4.500002 2.770454 2.462444 11 12 13 14 15 11 H 0.000000 12 C 2.159310 0.000000 13 H 2.588663 1.074020 0.000000 14 C 3.188889 1.316053 2.066638 0.000000 15 H 4.092122 2.091115 2.408078 1.073444 0.000000 16 H 3.482611 2.093242 3.037607 1.074809 1.825006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472477 0.867378 0.123213 2 1 0 -3.278430 1.273340 -0.457767 3 1 0 -2.291532 1.329370 1.076537 4 6 0 -1.746638 -0.142646 -0.307949 5 1 0 -1.959190 -0.573288 -1.271965 6 6 0 -0.654233 -0.814484 0.488602 7 1 0 -0.476382 -0.307135 1.431022 8 1 0 -0.941122 -1.839788 0.706921 9 6 0 0.701962 -0.882812 -0.267170 10 1 0 1.292116 -1.655704 0.208478 11 1 0 0.483095 -1.199673 -1.285107 12 6 0 1.450911 0.437064 -0.261855 13 1 0 0.921685 1.276812 -0.672051 14 6 0 2.688294 0.596553 0.157003 15 1 0 3.189971 1.543277 0.091304 16 1 0 3.252869 -0.213523 0.581558 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0305051 1.7303639 1.5477836 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 215.5848994033 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) = -231.690668510 A.U. after 11 cycles Convg = 0.4313D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000741156 -0.001360605 -0.001238301 2 1 -0.000793518 -0.000824587 -0.001079497 3 1 0.000744902 0.000701082 0.000604018 4 6 0.000905935 -0.000533716 0.005312590 5 1 -0.001160720 0.000716887 0.000201371 6 6 -0.006828004 -0.001406024 -0.000837480 7 1 0.005209897 -0.000112411 0.000686293 8 1 0.003508729 -0.001383094 0.000295653 9 6 0.003803598 -0.002499559 0.001689305 10 1 -0.004636687 0.000270304 -0.002831428 11 1 -0.005208315 -0.000877826 -0.001182069 12 6 0.002790055 0.007282857 -0.003779528 13 1 0.002320417 -0.000408431 -0.000340381 14 6 0.000020059 0.000782318 0.002121642 15 1 0.000534148 -0.000943237 0.001521482 16 1 -0.000469340 0.000596042 -0.001143670 ------------------------------------------------------------------- Cartesian Forces: Max 0.007282857 RMS 0.002516632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008015934 RMS 0.002320326 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.06D-03 DEPred=-1.77D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.1460D-01 8.9663D-01 Trust test= 1.17D+00 RLast= 2.99D-01 DXMaxT set to 2.15D-01 ITU= 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00511 0.00648 0.01713 0.02029 Eigenvalues --- 0.03149 0.03198 0.03201 0.03760 0.04045 Eigenvalues --- 0.04400 0.05509 0.05645 0.09299 0.12363 Eigenvalues --- 0.12836 0.13344 0.15963 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16075 0.21720 0.22018 Eigenvalues --- 0.22106 0.25064 0.30470 0.31919 0.35261 Eigenvalues --- 0.35325 0.35350 0.35534 0.36368 0.36378 Eigenvalues --- 0.36643 0.36648 0.36803 0.36806 0.57592 Eigenvalues --- 0.62900 0.63258 RFO step: Lambda=-2.11064146D-03 EMin= 1.68794804D-04 Quartic linear search produced a step of 0.31842. Iteration 1 RMS(Cart)= 0.09238467 RMS(Int)= 0.00160197 Iteration 2 RMS(Cart)= 0.00263573 RMS(Int)= 0.00021271 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00021270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02818 0.00017 0.00017 0.00003 0.00020 2.02838 R2 2.03091 -0.00025 -0.00018 -0.00017 -0.00036 2.03055 R3 2.48762 0.00067 0.00034 0.00038 0.00072 2.48834 R4 2.03526 -0.00004 -0.00046 0.00073 0.00028 2.03554 R5 2.85293 -0.00256 -0.00292 -0.00245 -0.00537 2.84756 R6 2.05032 -0.00086 0.00246 -0.00307 -0.00061 2.04971 R7 2.05382 -0.00006 0.00073 0.00104 0.00177 2.05559 R8 2.93676 0.00378 -0.02198 0.00161 -0.02037 2.91639 R9 2.04570 0.00115 0.00228 0.00185 0.00413 2.04983 R10 2.05668 -0.00116 0.00050 -0.00128 -0.00078 2.05589 R11 2.86780 -0.00802 -0.00348 -0.01613 -0.01960 2.84819 R12 2.02960 0.00164 0.00016 0.00419 0.00435 2.03396 R13 2.48698 0.00029 0.00027 0.00001 0.00028 2.48726 R14 2.02852 -0.00007 0.00002 -0.00027 -0.00025 2.02827 R15 2.03109 -0.00001 0.00004 0.00013 0.00017 2.03126 A1 2.03086 -0.00005 -0.00032 0.00025 -0.00013 2.03074 A2 2.12583 0.00017 0.00048 -0.00019 0.00023 2.12606 A3 2.12649 -0.00011 -0.00002 -0.00009 -0.00017 2.12632 A4 2.08420 0.00054 0.00183 0.00208 0.00360 2.08780 A5 2.17439 0.00166 0.00074 0.00467 0.00510 2.17949 A6 2.02320 -0.00213 -0.00138 -0.00579 -0.00749 2.01571 A7 1.94853 -0.00254 -0.00111 -0.01600 -0.01700 1.93153 A8 1.91219 -0.00030 0.00088 0.00606 0.00712 1.91931 A9 1.97624 -0.00426 -0.00647 -0.02385 -0.03034 1.94591 A10 1.88591 -0.00132 0.00549 -0.00259 0.00258 1.88849 A11 1.87541 0.00503 0.00397 0.01653 0.02002 1.89544 A12 1.86144 0.00381 -0.00213 0.02232 0.02007 1.88151 A13 1.86864 0.00546 -0.00600 0.04130 0.03520 1.90383 A14 1.86728 0.00543 -0.00071 0.01838 0.01696 1.88425 A15 1.97223 -0.00578 0.00103 -0.03649 -0.03544 1.93679 A16 1.88886 -0.00192 -0.00039 -0.00268 -0.00358 1.88528 A17 1.92876 -0.00048 -0.00069 0.00686 0.00657 1.93533 A18 1.93450 -0.00223 0.00645 -0.02403 -0.01759 1.91691 A19 2.02139 -0.00102 0.00371 -0.00609 -0.00275 2.01863 A20 2.17795 -0.00117 -0.00216 -0.00455 -0.00708 2.17087 A21 2.08300 0.00225 -0.00034 0.01136 0.01066 2.09366 A22 2.12565 -0.00023 0.00049 -0.00194 -0.00150 2.12415 A23 2.12735 0.00031 -0.00002 0.00200 0.00194 2.12928 A24 2.03019 -0.00008 -0.00035 -0.00009 -0.00048 2.02971 D1 0.00666 -0.00060 -0.00139 0.00951 0.00821 0.01487 D2 -3.07572 -0.00209 -0.01854 -0.01067 -0.02930 -3.10502 D3 -3.13668 -0.00025 0.00866 -0.01162 -0.00286 -3.13954 D4 0.06413 -0.00175 -0.00848 -0.03180 -0.04037 0.02376 D5 -0.08899 0.00273 0.02164 0.01049 0.03228 -0.05671 D6 1.99945 -0.00073 0.02836 0.00109 0.02936 2.02880 D7 -2.20834 0.00114 0.02202 0.01813 0.03992 -2.16842 D8 3.10995 0.00120 0.00485 -0.00928 -0.00416 3.10579 D9 -1.08480 -0.00226 0.01157 -0.01868 -0.00709 -1.09189 D10 0.99060 -0.00039 0.00523 -0.00164 0.00348 0.99407 D11 -2.80191 -0.00261 -0.01982 -0.06454 -0.08467 -2.88658 D12 -0.78016 0.00050 -0.02362 -0.03849 -0.06191 -0.84207 D13 1.35369 -0.00216 -0.01541 -0.07884 -0.09426 1.25943 D14 1.32131 -0.00019 -0.01701 -0.04028 -0.05736 1.26395 D15 -2.94012 0.00291 -0.02081 -0.01423 -0.03460 -2.97472 D16 -0.80628 0.00025 -0.01259 -0.05458 -0.06694 -0.87322 D17 -0.69747 -0.00297 -0.02420 -0.05627 -0.08089 -0.77836 D18 1.32429 0.00014 -0.02800 -0.03022 -0.05814 1.26615 D19 -2.82506 -0.00252 -0.01978 -0.07057 -0.09048 -2.91553 D20 -0.99841 0.00117 -0.00553 0.04593 0.04016 -0.95825 D21 2.18790 -0.00037 -0.02456 0.02670 0.00196 2.18986 D22 -3.09184 -0.00157 0.00196 0.01293 0.01481 -3.07704 D23 0.09447 -0.00311 -0.01707 -0.00631 -0.02339 0.07107 D24 1.09735 0.00260 -0.00125 0.02744 0.02641 1.12376 D25 -1.99952 0.00106 -0.02029 0.00821 -0.01179 -2.01131 D26 3.08436 0.00236 0.02244 0.01574 0.03823 3.12259 D27 -0.05496 0.00193 0.01363 0.03246 0.04614 -0.00882 D28 -0.01105 0.00085 0.00257 -0.00369 -0.00117 -0.01222 D29 3.13282 0.00042 -0.00624 0.01303 0.00674 3.13956 Item Value Threshold Converged? Maximum Force 0.008016 0.000450 NO RMS Force 0.002320 0.000300 NO Maximum Displacement 0.293087 0.001800 NO RMS Displacement 0.093317 0.001200 NO Predicted change in Energy=-1.260762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337145 -1.593775 -0.150334 2 1 0 3.141864 -1.899485 -0.791504 3 1 0 2.053917 -2.284847 0.622195 4 6 0 1.739252 -0.429379 -0.293843 5 1 0 2.050647 0.235456 -1.082071 6 6 0 0.635829 0.087658 0.592591 7 1 0 0.360060 -0.655115 1.333351 8 1 0 0.967574 0.982034 1.115359 9 6 0 -0.619840 0.457385 -0.224928 10 1 0 -1.281549 1.055389 0.392450 11 1 0 -0.303437 1.067643 -1.068177 12 6 0 -1.322134 -0.779365 -0.723804 13 1 0 -0.715955 -1.461229 -1.294839 14 6 0 -2.592070 -1.050616 -0.509153 15 1 0 -3.053287 -1.937549 -0.899832 16 1 0 -3.226815 -0.394077 0.057820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073374 0.000000 3 H 1.074523 1.825015 0.000000 4 C 1.316773 2.091937 2.093061 0.000000 5 H 2.072752 2.415193 3.042443 1.077161 0.000000 6 C 2.504722 3.484920 2.764169 1.506863 2.197282 7 H 2.644101 3.715091 2.455794 2.144969 3.079848 8 H 3.180015 4.082501 3.477911 2.138556 2.561079 9 C 3.599525 4.475071 3.922553 2.521193 2.813441 10 H 4.517481 5.449735 4.726023 3.435226 3.734974 11 H 3.859826 4.555272 4.433245 2.648254 2.496886 12 C 3.792420 4.602883 3.933943 3.111180 3.540320 13 H 3.263263 3.915123 3.467789 2.845128 3.252399 14 C 4.972016 5.803302 4.938469 4.380942 4.851499 15 H 5.453135 6.196216 5.340479 5.060656 5.550253 16 H 5.695635 6.599067 5.637345 4.978628 5.435740 6 7 8 9 10 6 C 0.000000 7 H 1.084660 0.000000 8 H 1.087773 1.759788 0.000000 9 C 1.543288 2.150835 2.142781 0.000000 10 H 2.157058 2.550685 2.363585 1.084723 0.000000 11 H 2.144934 3.029102 2.527969 1.087932 1.757921 12 C 2.513612 2.660282 3.424589 1.507197 2.148020 13 H 2.790836 2.952120 3.822677 2.198869 3.082240 14 C 3.595670 3.502330 4.409283 2.498908 2.639244 15 H 4.465240 4.275825 5.362116 3.480354 3.710353 16 H 3.929131 3.815860 4.539270 2.757037 2.448874 11 12 13 14 15 11 H 0.000000 12 C 2.137236 0.000000 13 H 2.572303 1.076323 0.000000 14 C 3.168182 1.316203 2.075021 0.000000 15 H 4.076910 2.090279 2.417857 1.073313 0.000000 16 H 3.456969 2.094563 3.045146 1.074896 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370270 0.905759 0.126840 2 1 0 -3.128289 1.375772 -0.470342 3 1 0 -2.205592 1.322786 1.103348 4 6 0 -1.689313 -0.133943 -0.308140 5 1 0 -1.882141 -0.521947 -1.294318 6 6 0 -0.644449 -0.873442 0.486867 7 1 0 -0.487429 -0.397532 1.448813 8 1 0 -0.967219 -1.897200 0.662905 9 6 0 0.703798 -0.925983 -0.262270 10 1 0 1.340403 -1.669589 0.205070 11 1 0 0.507769 -1.244899 -1.283770 12 6 0 1.370880 0.425542 -0.267677 13 1 0 0.779773 1.235483 -0.658904 14 6 0 2.595152 0.651858 0.159323 15 1 0 3.034509 1.630326 0.119747 16 1 0 3.213429 -0.131948 0.557799 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4955498 1.8567110 1.6251631 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 217.4973476167 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) = -231.692039143 A.U. after 11 cycles Convg = 0.6710D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097994 0.000125386 -0.000383815 2 1 -0.000762888 -0.000582794 -0.000795127 3 1 0.000221168 0.000251015 0.000205310 4 6 0.003237836 -0.000720157 0.002938900 5 1 -0.000021783 0.000363102 0.000281137 6 6 -0.000898924 0.000582124 0.001991901 7 1 0.002318816 0.000816042 0.000708982 8 1 0.002678162 -0.001667132 -0.000215613 9 6 0.000510282 -0.000283659 -0.001248438 10 1 -0.001842536 -0.001201117 -0.001937121 11 1 -0.002275745 0.000551218 0.000082450 12 6 -0.003135188 0.002275080 -0.002306899 13 1 0.000000589 0.000687745 0.000527619 14 6 -0.000215074 -0.000628258 -0.000426015 15 1 -0.000003815 -0.000620676 0.000866099 16 1 0.000091106 0.000052081 -0.000289370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237836 RMS 0.001309421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008295872 RMS 0.001444643 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.37D-03 DEPred=-1.26D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 3.6091D-01 7.7259D-01 Trust test= 1.09D+00 RLast= 2.58D-01 DXMaxT set to 3.61D-01 ITU= 1 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00493 0.00645 0.01717 0.01964 Eigenvalues --- 0.03149 0.03198 0.03208 0.03544 0.04212 Eigenvalues --- 0.04533 0.05488 0.05688 0.09047 0.11345 Eigenvalues --- 0.12594 0.13286 0.15932 0.15981 0.16000 Eigenvalues --- 0.16001 0.16004 0.16057 0.21755 0.22069 Eigenvalues --- 0.22420 0.24679 0.31531 0.33896 0.35276 Eigenvalues --- 0.35337 0.35462 0.35741 0.36363 0.36505 Eigenvalues --- 0.36645 0.36672 0.36803 0.36827 0.62395 Eigenvalues --- 0.62956 0.64874 RFO step: Lambda=-5.29959781D-04 EMin= 1.73891400D-04 Quartic linear search produced a step of 0.12320. Iteration 1 RMS(Cart)= 0.09876143 RMS(Int)= 0.00275362 Iteration 2 RMS(Cart)= 0.00442831 RMS(Int)= 0.00003076 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00003039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00007 0.00002 -0.00011 -0.00008 2.02830 R2 2.03055 -0.00007 -0.00004 0.00016 0.00012 2.03067 R3 2.48834 -0.00013 0.00009 -0.00048 -0.00039 2.48795 R4 2.03554 0.00001 0.00003 0.00031 0.00035 2.03589 R5 2.84756 0.00090 -0.00066 0.00521 0.00455 2.85211 R6 2.04971 -0.00066 -0.00008 -0.00032 -0.00040 2.04931 R7 2.05559 -0.00066 0.00022 -0.00028 -0.00006 2.05553 R8 2.91639 0.00830 -0.00251 0.00291 0.00040 2.91679 R9 2.04983 -0.00064 0.00051 -0.00219 -0.00168 2.04815 R10 2.05589 -0.00042 -0.00010 0.00129 0.00120 2.05709 R11 2.84819 0.00061 -0.00242 0.01025 0.00783 2.85602 R12 2.03396 -0.00072 0.00054 -0.00256 -0.00202 2.03194 R13 2.48726 0.00039 0.00003 0.00036 0.00040 2.48766 R14 2.02827 0.00020 -0.00003 0.00054 0.00050 2.02877 R15 2.03126 -0.00017 0.00002 -0.00032 -0.00030 2.03096 A1 2.03074 0.00001 -0.00002 0.00039 0.00036 2.03110 A2 2.12606 0.00012 0.00003 -0.00016 -0.00015 2.12591 A3 2.12632 -0.00013 -0.00002 -0.00011 -0.00014 2.12618 A4 2.08780 -0.00009 0.00044 -0.00151 -0.00110 2.08670 A5 2.17949 0.00088 0.00063 0.00054 0.00114 2.18063 A6 2.01571 -0.00078 -0.00092 0.00096 0.00001 2.01572 A7 1.93153 -0.00155 -0.00209 0.00821 0.00613 1.93766 A8 1.91931 -0.00235 0.00088 -0.00629 -0.00538 1.91394 A9 1.94591 0.00183 -0.00374 0.00315 -0.00059 1.94532 A10 1.88849 -0.00049 0.00032 -0.00079 -0.00050 1.88798 A11 1.89544 0.00080 0.00247 -0.00668 -0.00427 1.89117 A12 1.88151 0.00181 0.00247 0.00212 0.00459 1.88610 A13 1.90383 0.00089 0.00434 -0.00918 -0.00486 1.89898 A14 1.88425 0.00074 0.00209 -0.00630 -0.00434 1.87991 A15 1.93679 0.00293 -0.00437 0.00913 0.00476 1.94155 A16 1.88528 -0.00036 -0.00044 -0.00173 -0.00224 1.88303 A17 1.93533 -0.00259 0.00081 -0.00500 -0.00413 1.93120 A18 1.91691 -0.00159 -0.00217 0.01265 0.01048 1.92739 A19 2.01863 -0.00125 -0.00034 -0.00356 -0.00393 2.01470 A20 2.17087 0.00153 -0.00087 0.00705 0.00615 2.17703 A21 2.09366 -0.00028 0.00131 -0.00349 -0.00221 2.09145 A22 2.12415 0.00031 -0.00018 0.00197 0.00178 2.12593 A23 2.12928 -0.00022 0.00024 -0.00150 -0.00127 2.12801 A24 2.02971 -0.00009 -0.00006 -0.00040 -0.00047 2.02924 D1 0.01487 -0.00072 0.00101 -0.00588 -0.00486 0.01001 D2 -3.10502 -0.00142 -0.00361 -0.00460 -0.00821 -3.11323 D3 -3.13954 0.00002 -0.00035 0.00573 0.00538 -3.13416 D4 0.02376 -0.00068 -0.00497 0.00701 0.00203 0.02579 D5 -0.05671 0.00205 0.00398 0.00935 0.01335 -0.04336 D6 2.02880 -0.00103 0.00362 0.00953 0.01314 2.04194 D7 -2.16842 0.00086 0.00492 0.01007 0.01497 -2.15346 D8 3.10579 0.00137 -0.00051 0.01062 0.01013 3.11592 D9 -1.09189 -0.00171 -0.00087 0.01080 0.00992 -1.08197 D10 0.99407 0.00018 0.00043 0.01134 0.01175 1.00582 D11 -2.88658 -0.00064 -0.01043 -0.14157 -0.15204 -3.03863 D12 -0.84207 -0.00018 -0.00763 -0.15209 -0.15968 -1.00175 D13 1.25943 0.00009 -0.01161 -0.13507 -0.14669 1.11275 D14 1.26395 -0.00042 -0.00707 -0.14938 -0.15646 1.10749 D15 -2.97472 0.00004 -0.00426 -0.15990 -0.16410 -3.13882 D16 -0.87322 0.00032 -0.00825 -0.14288 -0.15110 -1.02432 D17 -0.77836 -0.00125 -0.00997 -0.14603 -0.15606 -0.93442 D18 1.26615 -0.00079 -0.00716 -0.15656 -0.16370 1.10245 D19 -2.91553 -0.00051 -0.01115 -0.13954 -0.15071 -3.06624 D20 -0.95825 0.00009 0.00495 0.00442 0.00932 -0.94893 D21 2.18986 -0.00055 0.00024 0.00525 0.00545 2.19531 D22 -3.07704 -0.00126 0.00182 0.01327 0.01507 -3.06197 D23 0.07107 -0.00191 -0.00288 0.01409 0.01120 0.08228 D24 1.12376 0.00183 0.00325 0.01046 0.01376 1.13752 D25 -2.01131 0.00118 -0.00145 0.01128 0.00989 -2.00142 D26 3.12259 0.00122 0.00471 -0.00035 0.00437 3.12696 D27 -0.00882 0.00054 0.00568 -0.00970 -0.00401 -0.01282 D28 -0.01222 0.00055 -0.00014 0.00050 0.00035 -0.01188 D29 3.13956 -0.00012 0.00083 -0.00885 -0.00803 3.13153 Item Value Threshold Converged? Maximum Force 0.008296 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.216898 0.001800 NO RMS Displacement 0.098292 0.001200 NO Predicted change in Energy=-3.804465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.269569 -1.635479 -0.135527 2 1 0 3.028632 -2.003296 -0.799283 3 1 0 1.998893 -2.277470 0.682590 4 6 0 1.703019 -0.460315 -0.312599 5 1 0 1.997431 0.150953 -1.149465 6 6 0 0.656630 0.140266 0.594195 7 1 0 0.396396 -0.543823 1.394401 8 1 0 1.040752 1.054594 1.040998 9 6 0 -0.629941 0.491131 -0.182990 10 1 0 -1.308828 1.012010 0.482214 11 1 0 -0.356544 1.175172 -0.984437 12 6 0 -1.283849 -0.748853 -0.747793 13 1 0 -0.651144 -1.366808 -1.359337 14 6 0 -2.536662 -1.096406 -0.541367 15 1 0 -2.957217 -1.982691 -0.977493 16 1 0 -3.195935 -0.508854 0.071171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073331 0.000000 3 H 1.074585 1.825235 0.000000 4 C 1.316566 2.091627 2.092844 0.000000 5 H 2.072069 2.413875 3.041984 1.077344 0.000000 6 C 2.507456 3.487554 2.766754 1.509272 2.199593 7 H 2.653520 3.724376 2.465806 2.151298 3.085009 8 H 3.182876 4.085217 3.485562 2.136767 2.555372 9 C 3.596092 4.470698 3.914734 2.522845 2.820085 10 H 4.493966 5.435795 4.669244 3.445387 3.786178 11 H 3.939146 4.647188 4.499755 2.714402 2.572441 12 C 3.713186 4.491522 3.893463 3.032165 3.426046 13 H 3.178121 3.776179 3.467198 2.731203 3.059836 14 C 4.853366 5.644597 4.843991 4.293232 4.741697 15 H 5.305540 5.988537 5.235055 4.947475 5.397273 16 H 5.584240 6.460363 5.521601 4.914202 5.375533 6 7 8 9 10 6 C 0.000000 7 H 1.084449 0.000000 8 H 1.087740 1.759269 0.000000 9 C 1.543498 2.147710 2.146358 0.000000 10 H 2.153022 2.482034 2.415487 1.083836 0.000000 11 H 2.142342 3.029972 2.463607 1.088566 1.756284 12 C 2.521294 2.730248 3.443249 1.511343 2.148064 13 H 2.792460 3.059038 3.806220 2.199131 3.079389 14 C 3.607766 3.557440 4.464143 2.506849 2.645886 15 H 4.476276 4.352350 5.411392 3.488158 3.717011 16 H 3.941722 3.828447 4.618923 2.765663 2.458284 11 12 13 14 15 11 H 0.000000 12 C 2.148899 0.000000 13 H 2.586311 1.075254 0.000000 14 C 3.179512 1.316414 2.073010 0.000000 15 H 4.090923 2.091717 2.417249 1.073580 0.000000 16 H 3.465890 2.093890 3.042762 1.074737 1.824521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309476 0.937679 0.155302 2 1 0 -3.018812 1.483249 -0.437348 3 1 0 -2.168128 1.278634 1.164510 4 6 0 -1.650542 -0.094922 -0.327281 5 1 0 -1.815561 -0.401367 -1.346855 6 6 0 -0.665615 -0.932448 0.451418 7 1 0 -0.535590 -0.546153 1.456355 8 1 0 -1.031943 -1.953972 0.525386 9 6 0 0.714829 -0.967747 -0.238156 10 1 0 1.354660 -1.660394 0.296220 11 1 0 0.571865 -1.353963 -1.245813 12 6 0 1.339351 0.407763 -0.284016 13 1 0 0.733338 1.175408 -0.730827 14 6 0 2.538173 0.702821 0.172836 15 1 0 2.941426 1.695409 0.104060 16 1 0 3.168421 -0.035728 0.633694 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0426154 1.9319580 1.6597264 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 217.9153014885 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) = -231.692132927 A.U. after 11 cycles Convg = 0.4881D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406370 -0.000179725 -0.000415260 2 1 -0.000496038 -0.000451666 -0.000513802 3 1 0.000435289 0.000376184 0.000234539 4 6 0.003106176 0.000200562 0.003490830 5 1 -0.000105124 0.000525592 0.000348151 6 6 -0.000627103 -0.000689511 0.001165658 7 1 0.003111605 -0.000408935 0.000040811 8 1 0.001398016 -0.001383004 0.000026341 9 6 0.000127036 -0.000373006 -0.001337298 10 1 -0.001969046 -0.000166208 -0.001533071 11 1 -0.002843235 -0.001137394 -0.000823220 12 6 -0.001910490 0.003219286 -0.001688275 13 1 -0.000164838 0.000351813 0.000085495 14 6 0.000264297 0.000225812 0.000685521 15 1 0.000314145 -0.000338494 0.000602181 16 1 -0.000234320 0.000228694 -0.000368599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490830 RMS 0.001261491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008009455 RMS 0.001515027 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.38D-05 DEPred=-3.80D-04 R= 2.47D-01 Trust test= 2.47D-01 RLast= 4.70D-01 DXMaxT set to 3.61D-01 ITU= 0 1 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00438 0.00632 0.01548 0.01725 Eigenvalues --- 0.02763 0.03196 0.03207 0.03286 0.04207 Eigenvalues --- 0.04511 0.05444 0.05690 0.08104 0.09471 Eigenvalues --- 0.12535 0.13463 0.15789 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16092 0.21667 0.21961 Eigenvalues --- 0.22172 0.24305 0.31504 0.32518 0.35228 Eigenvalues --- 0.35278 0.35343 0.35498 0.36362 0.36516 Eigenvalues --- 0.36641 0.36649 0.36798 0.36807 0.42410 Eigenvalues --- 0.62912 0.62980 RFO step: Lambda=-1.90023985D-03 EMin= 1.62683770D-03 Quartic linear search produced a step of -0.40541. Iteration 1 RMS(Cart)= 0.13695858 RMS(Int)= 0.00891615 Iteration 2 RMS(Cart)= 0.01561366 RMS(Int)= 0.00061981 Iteration 3 RMS(Cart)= 0.00014095 RMS(Int)= 0.00061352 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00061352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02830 0.00012 0.00003 0.00006 0.00010 2.02840 R2 2.03067 -0.00016 -0.00005 0.00006 0.00001 2.03068 R3 2.48795 -0.00007 0.00016 -0.00203 -0.00187 2.48608 R4 2.03589 0.00000 -0.00014 0.00145 0.00131 2.03720 R5 2.85211 -0.00032 -0.00185 0.01616 0.01431 2.86642 R6 2.04931 -0.00046 0.00016 -0.00521 -0.00505 2.04426 R7 2.05553 -0.00066 0.00002 -0.00453 -0.00451 2.05103 R8 2.91679 0.00801 -0.00016 0.03451 0.03435 2.95114 R9 2.04815 0.00021 0.00068 -0.00462 -0.00394 2.04421 R10 2.05709 -0.00082 -0.00049 -0.00249 -0.00298 2.05411 R11 2.85602 -0.00202 -0.00318 0.01099 0.00781 2.86384 R12 2.03194 -0.00035 0.00082 -0.00293 -0.00211 2.02983 R13 2.48766 -0.00021 -0.00016 0.00154 0.00138 2.48904 R14 2.02877 -0.00009 -0.00020 0.00199 0.00179 2.03056 R15 2.03096 0.00006 0.00012 -0.00161 -0.00149 2.02947 A1 2.03110 -0.00002 -0.00015 0.00080 0.00034 2.03144 A2 2.12591 0.00012 0.00006 0.00059 0.00033 2.12623 A3 2.12618 -0.00010 0.00006 -0.00128 -0.00153 2.12464 A4 2.08670 0.00020 0.00044 0.00239 0.00128 2.08798 A5 2.18063 0.00070 -0.00046 0.01144 0.00946 2.19008 A6 2.01572 -0.00089 0.00000 -0.01224 -0.01376 2.00197 A7 1.93766 -0.00253 -0.00249 -0.02069 -0.02299 1.91467 A8 1.91394 -0.00232 0.00218 -0.03277 -0.03020 1.88374 A9 1.94532 0.00346 0.00024 -0.02727 -0.02650 1.91882 A10 1.88798 -0.00007 0.00020 -0.01954 -0.02173 1.86625 A11 1.89117 0.00122 0.00173 0.03436 0.03523 1.92639 A12 1.88610 0.00025 -0.00186 0.06910 0.06660 1.95270 A13 1.89898 0.00045 0.00197 0.04393 0.04571 1.94469 A14 1.87991 0.00136 0.00176 0.02756 0.02909 1.90899 A15 1.94155 0.00356 -0.00193 -0.00449 -0.00622 1.93533 A16 1.88303 -0.00010 0.00091 -0.02644 -0.02673 1.85631 A17 1.93120 -0.00271 0.00167 -0.04070 -0.03902 1.89218 A18 1.92739 -0.00252 -0.00425 0.00185 -0.00258 1.92481 A19 2.01470 0.00021 0.00159 -0.03016 -0.02973 1.98497 A20 2.17703 -0.00063 -0.00249 0.02810 0.02441 2.20144 A21 2.09145 0.00043 0.00089 0.00228 0.00193 2.09338 A22 2.12593 -0.00017 -0.00072 0.00799 0.00701 2.13294 A23 2.12801 0.00017 0.00052 -0.00578 -0.00553 2.12248 A24 2.02924 0.00000 0.00019 -0.00214 -0.00221 2.02702 D1 0.01001 -0.00048 0.00197 -0.03505 -0.03287 -0.02286 D2 -3.11323 -0.00096 0.00333 -0.14434 -0.14121 3.02874 D3 -3.13416 -0.00028 -0.00218 0.01817 0.01619 -3.11797 D4 0.02579 -0.00076 -0.00082 -0.09112 -0.09215 -0.06637 D5 -0.04336 0.00220 -0.00541 0.22464 0.21887 0.17552 D6 2.04194 -0.00096 -0.00533 0.16631 0.16102 2.20296 D7 -2.15346 0.00002 -0.00607 0.21376 0.20746 -1.94600 D8 3.11592 0.00173 -0.00411 0.11919 0.11510 -3.05217 D9 -1.08197 -0.00144 -0.00402 0.06086 0.05724 -1.02472 D10 1.00582 -0.00045 -0.00476 0.10831 0.10368 1.10950 D11 -3.03863 -0.00010 0.06164 0.05305 0.11448 -2.92414 D12 -1.00175 0.00076 0.06474 0.05998 0.12495 -0.87680 D13 1.11275 0.00070 0.05947 0.07737 0.13695 1.24969 D14 1.10749 0.00002 0.06343 0.07325 0.13705 1.24454 D15 -3.13882 0.00088 0.06653 0.08018 0.14752 -2.99130 D16 -1.02432 0.00082 0.06126 0.09756 0.15952 -0.86481 D17 -0.93442 -0.00069 0.06327 0.04074 0.10309 -0.83133 D18 1.10245 0.00016 0.06637 0.04767 0.11356 1.21601 D19 -3.06624 0.00010 0.06110 0.06506 0.12555 -2.94068 D20 -0.94893 -0.00032 -0.00378 -0.01981 -0.02386 -0.97279 D21 2.19531 -0.00081 -0.00221 -0.11384 -0.11570 2.07961 D22 -3.06197 -0.00144 -0.00611 -0.04474 -0.05094 -3.11291 D23 0.08228 -0.00193 -0.00454 -0.13877 -0.14279 -0.06051 D24 1.13752 0.00204 -0.00558 0.01305 0.00690 1.14442 D25 -2.00142 0.00155 -0.00401 -0.08099 -0.08494 -2.08637 D26 3.12696 0.00090 -0.00177 0.11796 0.11658 -3.03964 D27 -0.01282 0.00067 0.00162 0.06993 0.07195 0.05913 D28 -0.01188 0.00039 -0.00014 0.02012 0.01958 0.00770 D29 3.13153 0.00016 0.00326 -0.02792 -0.02506 3.10647 Item Value Threshold Converged? Maximum Force 0.008009 0.000450 NO RMS Force 0.001515 0.000300 NO Maximum Displacement 0.373496 0.001800 NO RMS Displacement 0.137932 0.001200 NO Predicted change in Energy=-1.318134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.199445 -1.628394 -0.204486 2 1 0 2.927394 -1.982122 -0.909552 3 1 0 1.817727 -2.352386 0.491839 4 6 0 1.759872 -0.388586 -0.224217 5 1 0 2.150973 0.304094 -0.951819 6 6 0 0.638444 0.161774 0.636204 7 1 0 0.369742 -0.563292 1.392720 8 1 0 1.015083 1.036625 1.156565 9 6 0 -0.598385 0.501971 -0.254496 10 1 0 -1.325719 1.091134 0.287777 11 1 0 -0.279513 1.109495 -1.097574 12 6 0 -1.275598 -0.762225 -0.744253 13 1 0 -0.618796 -1.427183 -1.273606 14 6 0 -2.516691 -1.125407 -0.493945 15 1 0 -2.906193 -2.080036 -0.796564 16 1 0 -3.186584 -0.495331 0.060683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074589 1.825473 0.000000 4 C 1.315575 2.090968 2.091075 0.000000 5 H 2.072526 2.414829 3.041724 1.078040 0.000000 6 C 2.519561 3.496419 2.780746 1.516846 2.197685 7 H 2.652042 3.722246 2.471660 2.139502 3.069529 8 H 3.218307 4.127784 3.545630 2.119551 2.504422 9 C 3.516932 4.362446 3.813393 2.520989 2.843305 10 H 4.479390 5.382143 4.666982 3.460142 3.774045 11 H 3.799852 4.458441 4.348479 2.676955 2.564601 12 C 3.621812 4.379567 3.691232 3.102277 3.594650 13 H 3.020925 3.607764 3.147927 2.799637 3.282147 14 C 4.751708 5.526731 4.611337 4.347948 4.903082 15 H 5.159659 5.835503 4.904037 4.996073 5.593131 16 H 5.510305 6.366525 5.355155 4.955804 5.491244 6 7 8 9 10 6 C 0.000000 7 H 1.081775 0.000000 8 H 1.085356 1.741255 0.000000 9 C 1.561674 2.187550 2.209123 0.000000 10 H 2.200692 2.613926 2.497423 1.081752 0.000000 11 H 2.178716 3.069415 2.600468 1.086989 1.736111 12 C 2.534362 2.704324 3.477958 1.515478 2.121919 13 H 2.784387 2.972004 3.826963 2.181889 3.046240 14 C 3.590118 3.493847 4.457802 2.526973 2.634873 15 H 4.432041 4.221993 5.376309 3.505222 3.705403 16 H 3.923500 3.798209 4.604547 2.791545 2.455863 11 12 13 14 15 11 H 0.000000 12 C 2.149501 0.000000 13 H 2.565314 1.074137 0.000000 14 C 3.219335 1.317144 2.073872 0.000000 15 H 4.142845 2.097190 2.426102 1.074527 0.000000 16 H 3.516829 2.090700 3.040101 1.073948 1.823399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207156 1.013563 0.101548 2 1 0 -2.878173 1.557922 -0.535286 3 1 0 -1.925231 1.494142 1.020408 4 6 0 -1.715636 -0.155970 -0.246791 5 1 0 -2.005207 -0.597279 -1.186772 6 6 0 -0.659952 -0.930727 0.518783 7 1 0 -0.496256 -0.468762 1.483163 8 1 0 -1.047559 -1.926839 0.707248 9 6 0 0.670160 -0.968789 -0.298640 10 1 0 1.366202 -1.687535 0.112597 11 1 0 0.459928 -1.292932 -1.314651 12 6 0 1.337245 0.391934 -0.308720 13 1 0 0.706892 1.179663 -0.677378 14 6 0 2.531989 0.674753 0.168218 15 1 0 2.908050 1.680392 0.211524 16 1 0 3.171452 -0.087351 0.572755 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8208198 1.9722273 1.6791890 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 217.8162262536 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) = -231.690807779 A.U. after 13 cycles Convg = 0.3659D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001909731 -0.001668886 -0.000715758 2 1 0.002693095 0.000856644 0.002231958 3 1 0.000120074 -0.000097350 0.000028761 4 6 -0.005267410 0.000721450 -0.003926993 5 1 0.000829374 -0.000238974 0.000970163 6 6 0.007381870 -0.003130681 -0.002653877 7 1 -0.003271242 -0.000991924 -0.000225130 8 1 -0.005331497 0.004239947 -0.002090682 9 6 -0.006430271 0.000686952 0.001058788 10 1 0.001439454 0.001735769 0.004996203 11 1 0.002049812 -0.001823006 -0.000177214 12 6 0.007609956 -0.003840591 0.002026704 13 1 -0.001447947 -0.001454442 -0.002275261 14 6 0.002111501 0.002706483 0.003128488 15 1 0.000472133 0.001884368 -0.002627629 16 1 -0.001049171 0.000414242 0.000251479 ------------------------------------------------------------------- Cartesian Forces: Max 0.007609956 RMS 0.002884742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007338514 RMS 0.002426424 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.33D-03 DEPred=-1.32D-03 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.38D-01 DXMaxT set to 1.80D-01 ITU= -1 0 1 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00426 0.00641 0.01742 0.02070 Eigenvalues --- 0.03102 0.03202 0.03214 0.03803 0.04263 Eigenvalues --- 0.04538 0.05337 0.05470 0.09252 0.10799 Eigenvalues --- 0.12514 0.13299 0.15912 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16122 0.21774 0.22026 Eigenvalues --- 0.23095 0.25303 0.31552 0.31926 0.34912 Eigenvalues --- 0.35278 0.35341 0.35483 0.36253 0.36562 Eigenvalues --- 0.36572 0.36693 0.36753 0.36842 0.37053 Eigenvalues --- 0.62978 0.63046 RFO step: Lambda=-3.80155532D-04 EMin= 3.79802891D-03 Quartic linear search produced a step of -0.70227. Iteration 1 RMS(Cart)= 0.09823372 RMS(Int)= 0.00404771 Iteration 2 RMS(Cart)= 0.00715418 RMS(Int)= 0.00013258 Iteration 3 RMS(Cart)= 0.00003551 RMS(Int)= 0.00013116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00008 -0.00007 0.00022 0.00015 2.02855 R2 2.03068 0.00004 -0.00001 -0.00015 -0.00016 2.03052 R3 2.48608 0.00118 0.00131 0.00037 0.00168 2.48776 R4 2.03720 -0.00051 -0.00092 -0.00036 -0.00128 2.03592 R5 2.86642 -0.00166 -0.01005 -0.00145 -0.01150 2.85492 R6 2.04426 0.00132 0.00355 0.00013 0.00368 2.04794 R7 2.05103 0.00057 0.00316 -0.00093 0.00223 2.05326 R8 2.95114 -0.00734 -0.02412 0.00898 -0.01514 2.93600 R9 2.04421 0.00248 0.00277 0.00193 0.00470 2.04891 R10 2.05411 -0.00028 0.00209 -0.00184 0.00025 2.05437 R11 2.86384 -0.00336 -0.00549 -0.00572 -0.01121 2.85263 R12 2.02983 0.00114 0.00148 0.00058 0.00207 2.03189 R13 2.48904 -0.00268 -0.00097 -0.00140 -0.00237 2.48667 R14 2.03056 -0.00111 -0.00126 -0.00090 -0.00216 2.02840 R15 2.02947 0.00103 0.00105 0.00081 0.00185 2.03132 A1 2.03144 -0.00012 -0.00024 -0.00007 -0.00049 2.03095 A2 2.12623 0.00009 -0.00023 0.00067 0.00026 2.12649 A3 2.12464 0.00015 0.00108 0.00017 0.00107 2.12571 A4 2.08798 0.00015 -0.00090 0.00165 0.00077 2.08875 A5 2.19008 -0.00103 -0.00664 0.00050 -0.00612 2.18396 A6 2.00197 0.00103 0.00966 -0.00117 0.00850 2.01047 A7 1.91467 -0.00048 0.01614 -0.00538 0.01072 1.92539 A8 1.88374 0.00245 0.02121 -0.00284 0.01859 1.90233 A9 1.91882 0.00486 0.01861 0.01181 0.03033 1.94915 A10 1.86625 0.00266 0.01526 -0.00020 0.01562 1.88187 A11 1.92639 -0.00243 -0.02474 0.00668 -0.01808 1.90831 A12 1.95270 -0.00700 -0.04677 -0.01072 -0.05739 1.89531 A13 1.94469 -0.00410 -0.03210 -0.00213 -0.03420 1.91049 A14 1.90899 -0.00079 -0.02043 0.00876 -0.01158 1.89742 A15 1.93533 0.00100 0.00437 0.00722 0.01154 1.94687 A16 1.85631 0.00180 0.01877 0.00108 0.02040 1.87671 A17 1.89218 0.00296 0.02740 -0.00442 0.02310 1.91527 A18 1.92481 -0.00083 0.00181 -0.01112 -0.00915 1.91566 A19 1.98497 0.00571 0.02088 0.00691 0.02783 2.01280 A20 2.20144 -0.00655 -0.01714 -0.00794 -0.02505 2.17639 A21 2.09338 0.00097 -0.00135 0.00186 0.00054 2.09392 A22 2.13294 -0.00167 -0.00492 -0.00298 -0.00802 2.12493 A23 2.12248 0.00134 0.00389 0.00270 0.00647 2.12895 A24 2.02702 0.00043 0.00155 0.00083 0.00227 2.02930 D1 -0.02286 0.00198 0.02308 0.00400 0.02701 0.00415 D2 3.02874 0.00423 0.09917 0.01795 0.11718 -3.13726 D3 -3.11797 -0.00119 -0.01137 -0.01661 -0.02804 3.13717 D4 -0.06637 0.00105 0.06472 -0.00265 0.06213 -0.00424 D5 0.17552 -0.00264 -0.15371 0.01007 -0.14345 0.03206 D6 2.20296 0.00163 -0.11308 0.00536 -0.10783 2.09513 D7 -1.94600 -0.00244 -0.14569 -0.00236 -0.14799 -2.09399 D8 -3.05217 -0.00053 -0.08083 0.02354 -0.05719 -3.10935 D9 -1.02472 0.00375 -0.04020 0.01884 -0.02156 -1.04629 D10 1.10950 -0.00032 -0.07281 0.01112 -0.06173 1.04778 D11 -2.92414 0.00047 -0.08040 0.03595 -0.04431 -2.96845 D12 -0.87680 -0.00026 -0.08775 0.04146 -0.04627 -0.92308 D13 1.24969 -0.00119 -0.09617 0.03808 -0.05802 1.19167 D14 1.24454 -0.00053 -0.09625 0.03062 -0.06567 1.17887 D15 -2.99130 -0.00127 -0.10360 0.03613 -0.06764 -3.05895 D16 -0.86481 -0.00219 -0.11202 0.03275 -0.07939 -0.94420 D17 -0.83133 0.00227 -0.07240 0.03336 -0.03893 -0.87026 D18 1.21601 0.00153 -0.07975 0.03887 -0.04090 1.17511 D19 -2.94068 0.00061 -0.08817 0.03548 -0.05265 -2.99333 D20 -0.97279 -0.00155 0.01675 -0.02475 -0.00797 -0.98076 D21 2.07961 0.00032 0.08126 -0.01378 0.06750 2.14710 D22 -3.11291 0.00095 0.03577 -0.02377 0.01185 -3.10106 D23 -0.06051 0.00282 0.10028 -0.01279 0.08732 0.02681 D24 1.14442 -0.00244 -0.00485 -0.01639 -0.02109 1.12333 D25 -2.08637 -0.00057 0.05965 -0.00541 0.05438 -2.03199 D26 -3.03964 -0.00356 -0.08187 -0.01310 -0.09497 -3.13462 D27 0.05913 -0.00085 -0.05053 0.00309 -0.04745 0.01168 D28 0.00770 -0.00140 -0.01375 -0.00131 -0.01505 -0.00735 D29 3.10647 0.00131 0.01760 0.01487 0.03247 3.13894 Item Value Threshold Converged? Maximum Force 0.007339 0.000450 NO RMS Force 0.002426 0.000300 NO Maximum Displacement 0.287502 0.001800 NO RMS Displacement 0.098941 0.001200 NO Predicted change in Energy=-4.662121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.279737 -1.625944 -0.153762 2 1 0 3.057834 -1.969331 -0.808717 3 1 0 1.969867 -2.307110 0.617311 4 6 0 1.740769 -0.431721 -0.281941 5 1 0 2.080407 0.225507 -1.065141 6 6 0 0.648435 0.128202 0.598792 7 1 0 0.390590 -0.581839 1.375846 8 1 0 1.011252 1.031752 1.080999 9 6 0 -0.624529 0.480302 -0.219411 10 1 0 -1.314036 1.035771 0.406375 11 1 0 -0.340066 1.126038 -1.046420 12 6 0 -1.303094 -0.759388 -0.749931 13 1 0 -0.684820 -1.399735 -1.353101 14 6 0 -2.553973 -1.089680 -0.509579 15 1 0 -2.987343 -1.987754 -0.906830 16 1 0 -3.199828 -0.474943 0.090789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073460 0.000000 3 H 1.074505 1.825192 0.000000 4 C 1.316466 2.091984 2.092420 0.000000 5 H 2.073214 2.416285 3.042534 1.077360 0.000000 6 C 2.510878 3.490835 2.770788 1.510760 2.197426 7 H 2.645512 3.716402 2.458872 2.143310 3.076638 8 H 3.193279 4.094633 3.504560 2.128744 2.529632 9 C 3.588223 4.461814 3.898802 2.535810 2.845498 10 H 4.507071 5.442457 4.690774 3.458200 3.787364 11 H 3.903026 4.602558 4.459854 2.709413 2.582633 12 C 3.734034 4.526048 3.870021 3.097012 3.538001 13 H 3.205960 3.824690 3.428296 2.822750 3.220374 14 C 4.876365 5.688203 4.818417 4.350810 4.849314 15 H 5.332930 6.046001 5.196048 5.016649 5.532239 16 H 5.604484 6.496203 5.509973 4.954826 5.450476 6 7 8 9 10 6 C 0.000000 7 H 1.083723 0.000000 8 H 1.086537 1.753805 0.000000 9 C 1.553663 2.168745 2.161236 0.000000 10 H 2.170715 2.542103 2.421177 1.084238 0.000000 11 H 2.163223 3.052552 2.522075 1.087124 1.751393 12 C 2.532851 2.723787 3.452055 1.509548 2.135359 13 H 2.814613 3.045096 3.835835 2.196231 3.069749 14 C 3.600992 3.533154 4.443112 2.504356 2.625635 15 H 4.468003 4.312497 5.390514 3.485217 3.696778 16 H 3.928229 3.814957 4.580812 2.764215 2.436814 11 12 13 14 15 11 H 0.000000 12 C 2.137793 0.000000 13 H 2.567574 1.075231 0.000000 14 C 3.177891 1.315888 2.073981 0.000000 15 H 4.089408 2.090501 2.417961 1.073385 0.000000 16 H 3.469096 2.094116 3.043900 1.074929 1.824553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311008 0.948547 0.133065 2 1 0 -3.040148 1.461020 -0.465301 3 1 0 -2.120268 1.358519 1.107797 4 6 0 -1.690908 -0.129106 -0.299628 5 1 0 -1.911468 -0.513323 -1.281685 6 6 0 -0.658788 -0.910110 0.479575 7 1 0 -0.522057 -0.476019 1.463101 8 1 0 -1.012089 -1.929038 0.611964 9 6 0 0.707480 -0.951550 -0.258979 10 1 0 1.364303 -1.658218 0.235771 11 1 0 0.545345 -1.309553 -1.272579 12 6 0 1.358873 0.409701 -0.296620 13 1 0 0.765454 1.191565 -0.735555 14 6 0 2.557768 0.679678 0.173830 15 1 0 2.973115 1.668377 0.127821 16 1 0 3.177313 -0.076291 0.621209 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1290763 1.9033046 1.6444292 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 217.4282131397 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) = -231.692625749 A.U. after 11 cycles Convg = 0.6572D-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 0.000045820 0.000107717 0.000262140 2 1 -0.000112783 -0.000035991 -0.000086808 3 1 -0.000163408 -0.000071028 -0.000157194 4 6 -0.000125302 0.000353523 0.000639053 5 1 0.000014564 -0.000060706 0.000021784 6 6 0.000336233 -0.000093295 -0.000958395 7 1 -0.000060170 0.000028651 -0.000117008 8 1 -0.000028682 0.000281147 -0.000108778 9 6 -0.000389132 -0.000959686 0.000708061 10 1 0.000005891 0.000075797 0.000079044 11 1 0.000146067 -0.000086710 -0.000005989 12 6 0.000891084 0.000647892 -0.000424006 13 1 -0.000195496 -0.000162814 -0.000039837 14 6 -0.000433714 0.000197661 0.000052885 15 1 -0.000034142 -0.000092307 0.000054005 16 1 0.000103170 -0.000129851 0.000081042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959686 RMS 0.000329621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000751244 RMS 0.000226021 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 9 8 10 DE= -4.93D-04 DEPred=-4.66D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 3.0349D-01 8.6084D-01 Trust test= 1.06D+00 RLast= 2.87D-01 DXMaxT set to 3.03D-01 ITU= 1 -1 0 1 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00409 0.00642 0.01723 0.02042 Eigenvalues --- 0.03166 0.03199 0.03232 0.03862 0.04239 Eigenvalues --- 0.04531 0.05454 0.05611 0.09265 0.10948 Eigenvalues --- 0.12582 0.13517 0.15983 0.15996 0.16000 Eigenvalues --- 0.16004 0.16011 0.16131 0.21716 0.22059 Eigenvalues --- 0.22828 0.24951 0.31308 0.32368 0.33578 Eigenvalues --- 0.35290 0.35359 0.35455 0.35788 0.36395 Eigenvalues --- 0.36605 0.36656 0.36722 0.36813 0.36958 Eigenvalues --- 0.62974 0.63220 RFO step: Lambda=-5.16331658D-05 EMin= 3.55351949D-03 Quartic linear search produced a step of 0.01384. Iteration 1 RMS(Cart)= 0.02178286 RMS(Int)= 0.00018678 Iteration 2 RMS(Cart)= 0.00026450 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 -0.00002 0.00000 -0.00003 -0.00003 2.02852 R2 2.03052 -0.00002 0.00000 -0.00006 -0.00006 2.03046 R3 2.48776 -0.00009 0.00000 -0.00024 -0.00024 2.48752 R4 2.03592 -0.00005 0.00000 -0.00011 -0.00011 2.03581 R5 2.85492 -0.00075 0.00004 -0.00177 -0.00173 2.85319 R6 2.04794 -0.00009 -0.00002 -0.00026 -0.00028 2.04766 R7 2.05326 0.00018 -0.00003 0.00043 0.00040 2.05365 R8 2.93600 -0.00046 0.00027 -0.00260 -0.00234 2.93366 R9 2.04891 0.00008 0.00001 0.00052 0.00053 2.04944 R10 2.05437 -0.00001 -0.00004 -0.00011 -0.00015 2.05422 R11 2.85263 -0.00043 -0.00005 -0.00148 -0.00153 2.85111 R12 2.03189 0.00001 0.00000 -0.00006 -0.00006 2.03183 R13 2.48667 0.00039 -0.00001 0.00054 0.00053 2.48720 R14 2.02840 0.00007 -0.00001 0.00017 0.00016 2.02857 R15 2.03132 -0.00009 0.00001 -0.00022 -0.00022 2.03111 A1 2.03095 0.00002 0.00000 0.00012 0.00011 2.03106 A2 2.12649 -0.00001 0.00001 -0.00001 -0.00001 2.12648 A3 2.12571 0.00000 -0.00001 -0.00005 -0.00007 2.12565 A4 2.08875 0.00009 0.00003 0.00042 0.00045 2.08920 A5 2.18396 -0.00027 0.00005 -0.00089 -0.00085 2.18311 A6 2.01047 0.00018 -0.00007 0.00047 0.00039 2.01086 A7 1.92539 -0.00020 -0.00017 -0.00190 -0.00207 1.92332 A8 1.90233 -0.00013 -0.00016 0.00040 0.00024 1.90257 A9 1.94915 0.00069 0.00005 0.00295 0.00300 1.95215 A10 1.88187 0.00019 -0.00008 0.00070 0.00061 1.88247 A11 1.90831 -0.00034 0.00024 -0.00178 -0.00154 1.90678 A12 1.89531 -0.00022 0.00013 -0.00041 -0.00029 1.89503 A13 1.91049 -0.00027 0.00016 -0.00057 -0.00041 1.91008 A14 1.89742 -0.00023 0.00024 -0.00109 -0.00085 1.89657 A15 1.94687 0.00065 0.00007 0.00360 0.00367 1.95054 A16 1.87671 0.00013 -0.00009 -0.00066 -0.00075 1.87596 A17 1.91527 -0.00008 -0.00022 -0.00054 -0.00076 1.91451 A18 1.91566 -0.00023 -0.00016 -0.00090 -0.00107 1.91459 A19 2.01280 0.00048 -0.00003 0.00308 0.00306 2.01586 A20 2.17639 -0.00043 -0.00001 -0.00235 -0.00236 2.17402 A21 2.09392 -0.00005 0.00003 -0.00076 -0.00072 2.09320 A22 2.12493 0.00005 -0.00001 0.00026 0.00024 2.12517 A23 2.12895 -0.00003 0.00001 -0.00010 -0.00009 2.12886 A24 2.02930 -0.00002 0.00000 -0.00014 -0.00015 2.02915 D1 0.00415 -0.00007 -0.00008 -0.00074 -0.00082 0.00333 D2 -3.13726 -0.00018 -0.00033 -0.00688 -0.00722 3.13871 D3 3.13717 0.00026 -0.00016 0.00676 0.00660 -3.13941 D4 -0.00424 0.00015 -0.00042 0.00062 0.00020 -0.00403 D5 0.03206 0.00013 0.00104 0.03340 0.03445 0.06651 D6 2.09513 0.00016 0.00074 0.03338 0.03411 2.12925 D7 -2.09399 0.00024 0.00082 0.03498 0.03580 -2.05819 D8 -3.10935 0.00002 0.00080 0.02751 0.02831 -3.08105 D9 -1.04629 0.00005 0.00049 0.02748 0.02797 -1.01831 D10 1.04778 0.00013 0.00058 0.02908 0.02966 1.07744 D11 -2.96845 0.00000 0.00097 -0.00845 -0.00748 -2.97593 D12 -0.92308 -0.00011 0.00109 -0.01019 -0.00910 -0.93218 D13 1.19167 -0.00014 0.00109 -0.00975 -0.00866 1.18300 D14 1.17887 0.00003 0.00099 -0.00678 -0.00580 1.17308 D15 -3.05895 -0.00008 0.00111 -0.00852 -0.00741 -3.06636 D16 -0.94420 -0.00011 0.00111 -0.00809 -0.00698 -0.95118 D17 -0.87026 0.00013 0.00089 -0.00639 -0.00550 -0.87576 D18 1.17511 0.00001 0.00101 -0.00812 -0.00712 1.16799 D19 -2.99333 -0.00001 0.00101 -0.00769 -0.00668 -3.00001 D20 -0.98076 -0.00003 -0.00044 -0.01759 -0.01803 -0.99879 D21 2.14710 -0.00008 -0.00067 -0.01965 -0.02032 2.12678 D22 -3.10106 -0.00007 -0.00054 -0.01889 -0.01943 -3.12048 D23 0.02681 -0.00012 -0.00077 -0.02095 -0.02172 0.00509 D24 1.12333 -0.00004 -0.00020 -0.01722 -0.01742 1.10591 D25 -2.03199 -0.00009 -0.00042 -0.01929 -0.01971 -2.05170 D26 -3.13462 0.00009 0.00030 0.00259 0.00289 -3.13173 D27 0.01168 -0.00011 0.00034 -0.00120 -0.00086 0.01081 D28 -0.00735 0.00004 0.00006 0.00046 0.00053 -0.00682 D29 3.13894 -0.00016 0.00010 -0.00333 -0.00322 3.13572 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.089074 0.001800 NO RMS Displacement 0.021783 0.001200 NO Predicted change in Energy=-2.608565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259066 -1.631722 -0.156400 2 1 0 3.037309 -1.981521 -0.807754 3 1 0 1.922731 -2.319389 0.597579 4 6 0 1.745228 -0.425506 -0.273728 5 1 0 2.106465 0.236040 -1.043435 6 6 0 0.649109 0.139335 0.597538 7 1 0 0.390556 -0.566367 1.378092 8 1 0 1.008612 1.047119 1.074722 9 6 0 -0.622695 0.482689 -0.223833 10 1 0 -1.316846 1.035321 0.399812 11 1 0 -0.339152 1.130018 -1.049811 12 6 0 -1.295488 -0.757746 -0.757656 13 1 0 -0.681092 -1.388418 -1.374762 14 6 0 -2.539986 -1.101145 -0.501528 15 1 0 -2.971268 -2.000316 -0.898806 16 1 0 -3.181348 -0.498260 0.115247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073445 0.000000 3 H 1.074473 1.825212 0.000000 4 C 1.316340 2.091851 2.092242 0.000000 5 H 2.073319 2.416525 3.042515 1.077304 0.000000 6 C 2.509388 3.489466 2.769014 1.509843 2.196822 7 H 2.642154 3.712935 2.455575 2.140908 3.074409 8 H 3.202419 4.102680 3.520889 2.128273 2.519864 9 C 3.574889 4.450722 3.873700 2.536606 2.860226 10 H 4.495513 5.433067 4.667767 3.458897 3.800114 11 H 3.895655 4.597908 4.441668 2.714149 2.603897 12 C 3.709474 4.502584 3.825222 3.096857 3.555638 13 H 3.191885 3.807857 3.396576 2.833109 3.243318 14 C 4.840613 5.654649 4.754787 4.344128 4.865309 15 H 5.295604 6.009297 5.127592 5.011596 5.550277 16 H 5.563869 6.459388 5.440660 4.942444 5.462848 6 7 8 9 10 6 C 0.000000 7 H 1.083573 0.000000 8 H 1.086746 1.754242 0.000000 9 C 1.552427 2.166417 2.160090 0.000000 10 H 2.169531 2.537254 2.421445 1.084518 0.000000 11 H 2.161451 3.050395 2.517336 1.087046 1.751074 12 C 2.534317 2.727781 3.453118 1.508740 2.134310 13 H 2.827266 3.066333 3.845375 2.197519 3.070473 14 C 3.594033 3.522363 4.437584 2.502329 2.621636 15 H 4.463663 4.306081 5.387125 3.483777 3.693049 16 H 3.912996 3.789184 4.567774 2.761149 2.430888 11 12 13 14 15 11 H 0.000000 12 C 2.136255 0.000000 13 H 2.562233 1.075197 0.000000 14 C 3.181568 1.316169 2.073777 0.000000 15 H 4.092656 2.090967 2.417822 1.073472 0.000000 16 H 3.476597 2.094221 3.043647 1.074815 1.824447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286718 0.963282 0.133350 2 1 0 -3.015917 1.480192 -0.461087 3 1 0 -2.065977 1.389205 1.094784 4 6 0 -1.695699 -0.133526 -0.291456 5 1 0 -1.941128 -0.530325 -1.262486 6 6 0 -0.659995 -0.915719 0.479983 7 1 0 -0.520175 -0.482810 1.463432 8 1 0 -1.012138 -1.935357 0.611702 9 6 0 0.703908 -0.955288 -0.260444 10 1 0 1.363884 -1.658204 0.236065 11 1 0 0.540386 -1.319178 -1.271639 12 6 0 1.353851 0.405432 -0.308528 13 1 0 0.768008 1.182330 -0.765984 14 6 0 2.545474 0.681323 0.177497 15 1 0 2.961573 1.669561 0.126619 16 1 0 3.156552 -0.068438 0.646186 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0500854 1.9215343 1.6542634 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 217.6013186615 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) = -231.692656397 A.U. after 10 cycles Convg = 0.3943D-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 -0.000114728 -0.000179714 -0.000079147 2 1 0.000042467 0.000019765 0.000037283 3 1 0.000042561 0.000031421 0.000050104 4 6 -0.000299148 0.000411895 -0.000058485 5 1 0.000149389 -0.000054736 0.000033592 6 6 0.000555018 -0.000359611 0.000109096 7 1 -0.000125640 0.000043194 0.000108624 8 1 -0.000151265 0.000077757 -0.000078913 9 6 -0.000493855 -0.000012658 -0.000084423 10 1 0.000187356 -0.000034716 0.000064275 11 1 0.000110818 0.000048279 -0.000095304 12 6 0.000313612 0.000055383 -0.000039859 13 1 -0.000093005 0.000023574 -0.000017210 14 6 -0.000110140 -0.000076991 0.000072133 15 1 -0.000031841 0.000014371 -0.000030442 16 1 0.000018400 -0.000007213 0.000008677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555018 RMS 0.000165655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000216661 RMS 0.000078730 Search for a local minimum. Step number 11 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 6 7 9 8 10 11 DE= -3.06D-05 DEPred=-2.61D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 9.50D-02 DXNew= 5.1041D-01 2.8506D-01 Trust test= 1.17D+00 RLast= 9.50D-02 DXMaxT set to 3.03D-01 ITU= 1 1 -1 0 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00271 0.00396 0.00646 0.01728 0.02050 Eigenvalues --- 0.03156 0.03213 0.03240 0.03974 0.04369 Eigenvalues --- 0.04590 0.05470 0.05606 0.09272 0.10879 Eigenvalues --- 0.12589 0.13602 0.15825 0.15993 0.16000 Eigenvalues --- 0.16001 0.16042 0.16190 0.21426 0.21945 Eigenvalues --- 0.23292 0.25667 0.31091 0.32478 0.33468 Eigenvalues --- 0.35287 0.35379 0.35594 0.35977 0.36390 Eigenvalues --- 0.36641 0.36659 0.36760 0.36812 0.37151 Eigenvalues --- 0.62964 0.63246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.31689257D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22574 -0.22574 Iteration 1 RMS(Cart)= 0.00900761 RMS(Int)= 0.00003444 Iteration 2 RMS(Cart)= 0.00004775 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R2 2.03046 0.00000 -0.00001 0.00000 -0.00001 2.03045 R3 2.48752 0.00011 -0.00005 0.00022 0.00017 2.48769 R4 2.03581 -0.00001 -0.00002 -0.00002 -0.00004 2.03577 R5 2.85319 -0.00021 -0.00039 -0.00061 -0.00100 2.85219 R6 2.04766 0.00008 -0.00006 0.00033 0.00027 2.04792 R7 2.05365 -0.00002 0.00009 -0.00015 -0.00006 2.05360 R8 2.93366 0.00015 -0.00053 0.00095 0.00043 2.93409 R9 2.04944 -0.00010 0.00012 -0.00033 -0.00021 2.04923 R10 2.05422 0.00013 -0.00003 0.00043 0.00039 2.05461 R11 2.85111 -0.00005 -0.00034 -0.00017 -0.00052 2.85059 R12 2.03183 -0.00006 -0.00001 -0.00022 -0.00024 2.03159 R13 2.48720 0.00014 0.00012 0.00024 0.00036 2.48756 R14 2.02857 0.00001 0.00004 0.00003 0.00006 2.02863 R15 2.03111 -0.00001 -0.00005 -0.00002 -0.00006 2.03104 A1 2.03106 0.00001 0.00002 0.00003 0.00005 2.03110 A2 2.12648 0.00001 0.00000 0.00010 0.00009 2.12657 A3 2.12565 -0.00001 -0.00001 -0.00013 -0.00014 2.12550 A4 2.08920 -0.00004 0.00010 -0.00045 -0.00035 2.08885 A5 2.18311 -0.00018 -0.00019 -0.00081 -0.00101 2.18211 A6 2.01086 0.00022 0.00009 0.00127 0.00136 2.01221 A7 1.92332 0.00010 -0.00047 0.00158 0.00112 1.92444 A8 1.90257 0.00007 0.00005 0.00020 0.00026 1.90283 A9 1.95215 0.00002 0.00068 -0.00006 0.00062 1.95277 A10 1.88247 0.00002 0.00014 -0.00013 0.00000 1.88248 A11 1.90678 -0.00008 -0.00035 0.00006 -0.00029 1.90649 A12 1.89503 -0.00014 -0.00006 -0.00171 -0.00177 1.89325 A13 1.91008 -0.00019 -0.00009 -0.00198 -0.00207 1.90800 A14 1.89657 -0.00002 -0.00019 0.00038 0.00019 1.89676 A15 1.95054 0.00008 0.00083 0.00045 0.00128 1.95182 A16 1.87596 0.00006 -0.00017 0.00042 0.00025 1.87621 A17 1.91451 0.00010 -0.00017 0.00040 0.00023 1.91474 A18 1.91459 -0.00003 -0.00024 0.00032 0.00008 1.91467 A19 2.01586 0.00008 0.00069 0.00035 0.00104 2.01690 A20 2.17402 -0.00005 -0.00053 -0.00008 -0.00061 2.17341 A21 2.09320 -0.00003 -0.00016 -0.00027 -0.00043 2.09276 A22 2.12517 0.00003 0.00005 0.00023 0.00028 2.12545 A23 2.12886 -0.00002 -0.00002 -0.00019 -0.00021 2.12865 A24 2.02915 0.00000 -0.00003 -0.00004 -0.00007 2.02908 D1 0.00333 0.00003 -0.00019 0.00058 0.00040 0.00373 D2 3.13871 0.00007 -0.00163 0.00234 0.00072 3.13943 D3 -3.13941 -0.00008 0.00149 -0.00424 -0.00275 3.14103 D4 -0.00403 -0.00004 0.00005 -0.00247 -0.00243 -0.00646 D5 0.06651 -0.00003 0.00778 0.00473 0.01250 0.07901 D6 2.12925 0.00009 0.00770 0.00562 0.01332 2.14256 D7 -2.05819 -0.00002 0.00808 0.00358 0.01166 -2.04652 D8 -3.08105 0.00000 0.00639 0.00641 0.01280 -3.06825 D9 -1.01831 0.00013 0.00631 0.00730 0.01362 -1.00469 D10 1.07744 0.00002 0.00670 0.00527 0.01196 1.08941 D11 -2.97593 0.00005 -0.00169 -0.00056 -0.00225 -2.97818 D12 -0.93218 0.00000 -0.00205 -0.00095 -0.00301 -0.93518 D13 1.18300 0.00001 -0.00196 -0.00001 -0.00196 1.18104 D14 1.17308 -0.00003 -0.00131 -0.00257 -0.00388 1.16920 D15 -3.06636 -0.00009 -0.00167 -0.00296 -0.00463 -3.07099 D16 -0.95118 -0.00008 -0.00158 -0.00201 -0.00359 -0.95477 D17 -0.87576 0.00006 -0.00124 -0.00147 -0.00272 -0.87848 D18 1.16799 0.00001 -0.00161 -0.00186 -0.00347 1.16452 D19 -3.00001 0.00002 -0.00151 -0.00092 -0.00243 -3.00244 D20 -0.99879 -0.00009 -0.00407 -0.00780 -0.01187 -1.01066 D21 2.12678 -0.00007 -0.00459 -0.00763 -0.01222 2.11456 D22 -3.12048 0.00004 -0.00439 -0.00587 -0.01025 -3.13074 D23 0.00509 0.00005 -0.00490 -0.00570 -0.01061 -0.00552 D24 1.10591 -0.00008 -0.00393 -0.00681 -0.01074 1.09517 D25 -2.05170 -0.00006 -0.00445 -0.00664 -0.01109 -2.06280 D26 -3.13173 -0.00005 0.00065 -0.00083 -0.00018 -3.13191 D27 0.01081 -0.00002 -0.00020 0.00013 -0.00007 0.01074 D28 -0.00682 -0.00003 0.00012 -0.00066 -0.00054 -0.00736 D29 3.13572 0.00000 -0.00073 0.00030 -0.00042 3.13530 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.030826 0.001800 NO RMS Displacement 0.009011 0.001200 NO Predicted change in Energy=-3.993846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251063 -1.634357 -0.157336 2 1 0 3.031510 -1.985792 -0.805174 3 1 0 1.906419 -2.323036 0.591943 4 6 0 1.746462 -0.423809 -0.271067 5 1 0 2.117789 0.239366 -1.034513 6 6 0 0.649007 0.142288 0.596775 7 1 0 0.389001 -0.560850 1.379353 8 1 0 1.006553 1.052082 1.071524 9 6 0 -0.622060 0.483905 -0.226885 10 1 0 -1.316531 1.035383 0.397227 11 1 0 -0.338281 1.132383 -1.052152 12 6 0 -1.293661 -0.756181 -0.762244 13 1 0 -0.682527 -1.381221 -1.388041 14 6 0 -2.534650 -1.106125 -0.497132 15 1 0 -2.966140 -2.004637 -0.895763 16 1 0 -3.172752 -0.509270 0.128762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.074466 1.825239 0.000000 4 C 1.316428 2.091987 2.092232 0.000000 5 H 2.073171 2.416363 3.042358 1.077281 0.000000 6 C 2.508333 3.488625 2.767477 1.509312 2.197236 7 H 2.642178 3.712879 2.455172 2.141347 3.075029 8 H 3.205598 4.105012 3.525787 2.127973 2.516097 9 C 3.570253 4.447740 3.865566 2.536887 2.866852 10 H 4.490298 5.429432 4.658787 3.458003 3.805007 11 H 3.893617 4.597772 4.436400 2.716245 2.613441 12 C 3.701645 4.496765 3.811741 3.097431 3.564161 13 H 3.191342 3.807796 3.392638 2.839764 3.254698 14 C 4.826752 5.643654 4.731812 4.341034 4.872814 15 H 5.282195 5.998363 5.104554 5.009778 5.558879 16 H 5.546660 6.445558 5.413156 4.936176 5.468409 6 7 8 9 10 6 C 0.000000 7 H 1.083714 0.000000 8 H 1.086716 1.754332 0.000000 9 C 1.552652 2.166508 2.158951 0.000000 10 H 2.168127 2.534042 2.419024 1.084405 0.000000 11 H 2.161940 3.050934 2.514961 1.087254 1.751309 12 C 2.535378 2.730558 3.453043 1.508466 2.134151 13 H 2.834353 3.078904 3.850119 2.197870 3.070687 14 C 3.590381 3.516568 4.433808 2.501845 2.621021 15 H 4.461641 4.303213 5.384797 3.483525 3.692527 16 H 3.905049 3.775277 4.559958 2.760237 2.429729 11 12 13 14 15 11 H 0.000000 12 C 2.136229 0.000000 13 H 2.559205 1.075073 0.000000 14 C 3.184808 1.316357 2.073585 0.000000 15 H 4.095240 2.091328 2.417824 1.073506 0.000000 16 H 3.481926 2.094240 3.043388 1.074781 1.824407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277682 0.968850 0.133210 2 1 0 -3.009228 1.485592 -0.458494 3 1 0 -2.047420 1.399318 1.090370 4 6 0 -1.697279 -0.134975 -0.288319 5 1 0 -1.954093 -0.537427 -1.254038 6 6 0 -0.660320 -0.916607 0.480961 7 1 0 -0.518233 -0.484657 1.464661 8 1 0 -1.011173 -1.936689 0.612432 9 6 0 0.702613 -0.956925 -0.261680 10 1 0 1.362280 -1.658448 0.236957 11 1 0 0.538032 -1.324242 -1.271686 12 6 0 1.352939 0.403121 -0.314808 13 1 0 0.772116 1.177009 -0.783341 14 6 0 2.540323 0.682222 0.180185 15 1 0 2.957805 1.669707 0.125439 16 1 0 3.146352 -0.064283 0.660407 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0191513 1.9279698 1.6580916 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 217.6486503258 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) = -231.692660555 A.U. after 9 cycles Convg = 0.8513D-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 0.000098649 -0.000019056 0.000037156 2 1 -0.000013141 -0.000010426 -0.000012116 3 1 -0.000029922 -0.000013164 -0.000023733 4 6 -0.000079822 0.000036364 -0.000049374 5 1 -0.000002731 -0.000027903 0.000000742 6 6 0.000306426 -0.000100247 0.000130547 7 1 -0.000059373 0.000033521 -0.000058070 8 1 -0.000065444 0.000030316 0.000011507 9 6 -0.000321061 0.000168119 -0.000124502 10 1 0.000024973 0.000014482 0.000005601 11 1 0.000079400 -0.000042460 0.000041205 12 6 -0.000014088 -0.000111081 0.000082905 13 1 0.000010419 0.000027236 -0.000036531 14 6 0.000067076 -0.000026128 0.000005326 15 1 0.000011708 0.000020045 -0.000010692 16 1 -0.000013067 0.000020379 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321061 RMS 0.000084700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161572 RMS 0.000040683 Search for a local minimum. Step number 12 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 7 9 8 10 11 12 DE= -4.16D-06 DEPred=-3.99D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 4.28D-02 DXNew= 5.1041D-01 1.2845D-01 Trust test= 1.04D+00 RLast= 4.28D-02 DXMaxT set to 3.03D-01 ITU= 1 1 1 -1 0 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00241 0.00404 0.00645 0.01732 0.02058 Eigenvalues --- 0.03178 0.03221 0.03295 0.04001 0.04404 Eigenvalues --- 0.04736 0.05442 0.05650 0.09154 0.10068 Eigenvalues --- 0.12688 0.13699 0.15886 0.15994 0.16000 Eigenvalues --- 0.16003 0.16061 0.16177 0.21498 0.22258 Eigenvalues --- 0.23257 0.27157 0.30811 0.32377 0.33793 Eigenvalues --- 0.35317 0.35387 0.35810 0.36000 0.36383 Eigenvalues --- 0.36649 0.36668 0.36769 0.36814 0.37120 Eigenvalues --- 0.62914 0.63569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.74814801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00229 0.03055 -0.03284 Iteration 1 RMS(Cart)= 0.00192348 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02853 0.00000 0.00000 0.00001 0.00001 2.02854 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48769 0.00006 -0.00001 0.00013 0.00012 2.48781 R4 2.03577 -0.00002 0.00000 -0.00006 -0.00006 2.03570 R5 2.85219 0.00002 -0.00006 -0.00006 -0.00011 2.85207 R6 2.04792 -0.00005 -0.00001 -0.00010 -0.00010 2.04782 R7 2.05360 0.00001 0.00001 0.00000 0.00002 2.05361 R8 2.93409 0.00016 -0.00008 0.00086 0.00078 2.93487 R9 2.04923 -0.00001 0.00002 -0.00004 -0.00003 2.04920 R10 2.05461 -0.00004 0.00000 -0.00007 -0.00008 2.05454 R11 2.85059 0.00001 -0.00005 -0.00003 -0.00008 2.85051 R12 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R13 2.48756 -0.00007 0.00002 -0.00008 -0.00006 2.48749 R14 2.02863 -0.00002 0.00001 -0.00005 -0.00004 2.02859 R15 2.03104 0.00002 -0.00001 0.00005 0.00004 2.03109 A1 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 A2 2.12657 0.00001 0.00000 0.00006 0.00006 2.12663 A3 2.12550 -0.00001 0.00000 -0.00005 -0.00005 2.12545 A4 2.08885 -0.00003 0.00001 -0.00020 -0.00018 2.08867 A5 2.18211 0.00002 -0.00003 0.00003 0.00000 2.18210 A6 2.01221 0.00001 0.00002 0.00017 0.00018 2.01240 A7 1.92444 0.00004 -0.00007 0.00026 0.00020 1.92464 A8 1.90283 0.00006 0.00001 0.00064 0.00065 1.90348 A9 1.95277 -0.00004 0.00010 -0.00005 0.00005 1.95282 A10 1.88248 0.00001 0.00002 0.00013 0.00015 1.88262 A11 1.90649 -0.00005 -0.00005 -0.00058 -0.00063 1.90585 A12 1.89325 -0.00003 -0.00001 -0.00040 -0.00041 1.89284 A13 1.90800 0.00004 -0.00002 -0.00001 -0.00003 1.90797 A14 1.89676 -0.00002 -0.00003 -0.00045 -0.00048 1.89627 A15 1.95182 -0.00015 0.00012 -0.00060 -0.00047 1.95135 A16 1.87621 0.00000 -0.00002 0.00041 0.00039 1.87659 A17 1.91474 0.00007 -0.00002 0.00056 0.00053 1.91528 A18 1.91467 0.00007 -0.00003 0.00013 0.00009 1.91477 A19 2.01690 -0.00003 0.00010 -0.00012 -0.00002 2.01688 A20 2.17341 0.00002 -0.00008 0.00007 -0.00001 2.17340 A21 2.09276 0.00001 -0.00002 0.00006 0.00004 2.09280 A22 2.12545 -0.00001 0.00001 -0.00006 -0.00005 2.12540 A23 2.12865 0.00000 0.00000 0.00000 0.00000 2.12865 A24 2.02908 0.00001 0.00000 0.00006 0.00005 2.02914 D1 0.00373 -0.00002 -0.00003 -0.00047 -0.00050 0.00323 D2 3.13943 -0.00002 -0.00024 -0.00069 -0.00093 3.13850 D3 3.14103 0.00004 0.00021 0.00088 0.00109 -3.14107 D4 -0.00646 0.00003 0.00000 0.00066 0.00066 -0.00580 D5 0.07901 -0.00004 0.00116 0.00006 0.00122 0.08023 D6 2.14256 0.00003 0.00115 0.00076 0.00191 2.14447 D7 -2.04652 0.00001 0.00120 0.00065 0.00186 -2.04466 D8 -3.06825 -0.00004 0.00096 -0.00015 0.00081 -3.06744 D9 -1.00469 0.00003 0.00095 0.00055 0.00150 -1.00320 D10 1.08941 0.00001 0.00100 0.00044 0.00144 1.09085 D11 -2.97818 -0.00001 -0.00025 0.00048 0.00023 -2.97795 D12 -0.93518 0.00000 -0.00031 0.00071 0.00040 -0.93478 D13 1.18104 -0.00002 -0.00029 0.00018 -0.00011 1.18093 D14 1.16920 -0.00001 -0.00020 0.00059 0.00039 1.16958 D15 -3.07099 0.00000 -0.00025 0.00081 0.00056 -3.07043 D16 -0.95477 -0.00002 -0.00024 0.00028 0.00005 -0.95472 D17 -0.87848 0.00003 -0.00019 0.00098 0.00080 -0.87768 D18 1.16452 0.00003 -0.00024 0.00121 0.00097 1.16549 D19 -3.00244 0.00001 -0.00023 0.00068 0.00045 -3.00199 D20 -1.01066 0.00000 -0.00062 -0.00226 -0.00288 -1.01354 D21 2.11456 0.00002 -0.00070 -0.00169 -0.00238 2.11218 D22 -3.13074 0.00001 -0.00066 -0.00224 -0.00290 -3.13363 D23 -0.00552 0.00003 -0.00074 -0.00166 -0.00240 -0.00792 D24 1.09517 -0.00007 -0.00060 -0.00314 -0.00374 1.09143 D25 -2.06280 -0.00006 -0.00067 -0.00257 -0.00324 -2.06604 D26 -3.13191 -0.00002 0.00009 -0.00053 -0.00044 -3.13235 D27 0.01074 0.00000 -0.00003 0.00012 0.00009 0.01084 D28 -0.00736 0.00000 0.00002 0.00007 0.00008 -0.00728 D29 3.13530 0.00002 -0.00011 0.00072 0.00061 3.13591 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006561 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-4.722510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249699 -1.634797 -0.157414 2 1 0 3.029869 -1.986794 -0.805285 3 1 0 1.902947 -2.324062 0.590351 4 6 0 1.746649 -0.423463 -0.270370 5 1 0 2.119454 0.239813 -1.032961 6 6 0 0.648949 0.142961 0.596843 7 1 0 0.387950 -0.560047 1.379132 8 1 0 1.005777 1.052937 1.071803 9 6 0 -0.622106 0.484654 -0.227581 10 1 0 -1.316604 1.036561 0.396100 11 1 0 -0.337383 1.132536 -1.052939 12 6 0 -1.293069 -0.755822 -0.762714 13 1 0 -0.682301 -1.379478 -1.390255 14 6 0 -2.533210 -1.107364 -0.495920 15 1 0 -2.964348 -2.005903 -0.894814 16 1 0 -3.171072 -0.511603 0.131300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073455 0.000000 3 H 1.074465 1.825241 0.000000 4 C 1.316491 2.092079 2.092258 0.000000 5 H 2.073091 2.416293 3.042280 1.077248 0.000000 6 C 2.508332 3.488640 2.767446 1.509252 2.197277 7 H 2.642379 3.713088 2.455430 2.141395 3.075073 8 H 3.206592 4.106139 3.527156 2.128398 2.516243 9 C 3.569910 4.447328 3.864426 2.537225 2.867881 10 H 4.490105 5.429165 4.658007 3.458232 3.805722 11 H 3.892696 4.596731 4.434810 2.716014 2.614078 12 C 3.700025 4.494986 3.808500 3.097216 3.565058 13 H 3.190879 3.806735 3.390950 2.840405 3.255701 14 C 4.823794 5.640652 4.726502 4.340022 4.873457 15 H 5.278993 5.994916 5.098774 5.008746 5.559440 16 H 5.543435 6.442441 5.407531 4.934884 5.468985 6 7 8 9 10 6 C 0.000000 7 H 1.083659 0.000000 8 H 1.086725 1.754388 0.000000 9 C 1.553065 2.166365 2.159016 0.000000 10 H 2.168459 2.533972 2.418739 1.084392 0.000000 11 H 2.161918 3.050559 2.514944 1.087214 1.751513 12 C 2.535279 2.729772 3.452790 1.508423 2.134489 13 H 2.835243 3.080001 3.850712 2.197822 3.070936 14 C 3.589370 3.514051 4.432729 2.501769 2.621497 15 H 4.460781 4.301073 5.383863 3.483414 3.692981 16 H 3.903555 3.771746 4.558333 2.760172 2.430223 11 12 13 14 15 11 H 0.000000 12 C 2.136226 0.000000 13 H 2.557921 1.075077 0.000000 14 C 3.185762 1.316325 2.073583 0.000000 15 H 4.095820 2.091250 2.417769 1.073484 0.000000 16 H 3.483591 2.094230 3.043405 1.074804 1.824439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276109 0.969781 0.133106 2 1 0 -3.007421 1.486821 -0.458636 3 1 0 -2.043447 1.401863 1.088956 4 6 0 -1.697485 -0.135395 -0.287523 5 1 0 -1.956033 -0.538783 -1.252352 6 6 0 -0.660202 -0.916817 0.481413 7 1 0 -0.516899 -0.484312 1.464632 8 1 0 -1.010470 -1.936996 0.613765 9 6 0 0.702691 -0.957599 -0.262139 10 1 0 1.362425 -1.659187 0.236289 11 1 0 0.536958 -1.324922 -1.271912 12 6 0 1.352513 0.402615 -0.315906 13 1 0 0.772341 1.175532 -0.786852 14 6 0 2.538907 0.682832 0.180741 15 1 0 2.956188 1.670326 0.125069 16 1 0 3.144471 -0.062844 0.662886 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0113249 1.9294891 1.6589540 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 217.6568625034 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) = -231.692661072 A.U. after 9 cycles Convg = 0.2057D-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 -0.000029832 0.000000404 -0.000025913 2 1 0.000010504 0.000012763 0.000012562 3 1 0.000011409 0.000004952 0.000013583 4 6 -0.000030952 -0.000029243 -0.000040577 5 1 0.000005713 0.000008399 0.000002683 6 6 0.000078162 -0.000016966 0.000102224 7 1 -0.000015433 0.000007028 -0.000016418 8 1 -0.000003832 -0.000008265 -0.000000462 9 6 -0.000058095 0.000066831 -0.000087542 10 1 0.000014354 -0.000008899 -0.000005742 11 1 0.000023960 -0.000008606 0.000022803 12 6 -0.000037764 -0.000033867 0.000025692 13 1 0.000013630 0.000016306 -0.000003100 14 6 0.000015193 -0.000008897 -0.000005310 15 1 0.000002756 -0.000003689 0.000005615 16 1 0.000000225 0.000001748 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102224 RMS 0.000030437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073643 RMS 0.000019057 Search for a local minimum. Step number 13 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 7 9 8 10 11 12 13 DE= -5.17D-07 DEPred=-4.72D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 8.64D-03 DXMaxT set to 3.03D-01 ITU= 0 1 1 1 -1 0 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00221 0.00402 0.00595 0.01785 0.02066 Eigenvalues --- 0.03176 0.03229 0.03521 0.04138 0.04407 Eigenvalues --- 0.05178 0.05388 0.05628 0.09289 0.09611 Eigenvalues --- 0.12698 0.13580 0.15971 0.15999 0.16002 Eigenvalues --- 0.16020 0.16099 0.16167 0.21635 0.22166 Eigenvalues --- 0.23597 0.24166 0.30946 0.32862 0.33614 Eigenvalues --- 0.35324 0.35390 0.35716 0.35902 0.36424 Eigenvalues --- 0.36655 0.36656 0.36754 0.36818 0.37119 Eigenvalues --- 0.63178 0.63809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.20548260D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22657 -0.16005 -0.11085 0.04433 Iteration 1 RMS(Cart)= 0.00102894 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02853 R2 2.03045 0.00000 0.00000 0.00000 0.00001 2.03045 R3 2.48781 -0.00002 0.00005 -0.00006 -0.00001 2.48780 R4 2.03570 0.00001 -0.00001 0.00001 0.00000 2.03570 R5 2.85207 0.00000 -0.00002 -0.00006 -0.00007 2.85200 R6 2.04782 -0.00001 0.00001 -0.00007 -0.00006 2.04776 R7 2.05361 -0.00001 -0.00002 0.00000 -0.00002 2.05359 R8 2.93487 0.00005 0.00031 0.00010 0.00041 2.93528 R9 2.04920 -0.00002 -0.00004 -0.00001 -0.00005 2.04915 R10 2.05454 -0.00002 0.00002 -0.00009 -0.00008 2.05446 R11 2.85051 0.00002 0.00001 0.00000 0.00001 2.85052 R12 2.03160 0.00000 -0.00001 0.00001 0.00000 2.03160 R13 2.48749 -0.00001 -0.00001 -0.00002 -0.00003 2.48746 R14 2.02859 0.00000 -0.00001 0.00001 -0.00001 2.02858 R15 2.03109 0.00000 0.00002 -0.00001 0.00001 2.03109 A1 2.03110 0.00000 0.00000 0.00003 0.00003 2.03113 A2 2.12663 -0.00001 0.00002 -0.00005 -0.00004 2.12659 A3 2.12545 0.00000 -0.00002 0.00003 0.00001 2.12546 A4 2.08867 0.00000 -0.00008 0.00006 -0.00002 2.08864 A5 2.18210 0.00001 -0.00003 0.00006 0.00003 2.18214 A6 2.01240 -0.00001 0.00011 -0.00012 0.00000 2.01239 A7 1.92464 0.00003 0.00021 -0.00008 0.00013 1.92477 A8 1.90348 0.00002 0.00015 0.00009 0.00024 1.90372 A9 1.95282 -0.00007 -0.00008 -0.00027 -0.00035 1.95247 A10 1.88262 -0.00001 0.00001 0.00014 0.00015 1.88277 A11 1.90585 0.00001 -0.00009 -0.00012 -0.00022 1.90564 A12 1.89284 0.00002 -0.00020 0.00026 0.00006 1.89290 A13 1.90797 0.00002 -0.00013 0.00010 -0.00002 1.90795 A14 1.89627 0.00000 -0.00006 -0.00014 -0.00020 1.89608 A15 1.95135 -0.00007 -0.00019 -0.00023 -0.00041 1.95093 A16 1.87659 0.00000 0.00014 0.00007 0.00021 1.87680 A17 1.91528 0.00002 0.00017 0.00000 0.00017 1.91545 A18 1.91477 0.00004 0.00007 0.00020 0.00027 1.91504 A19 2.01688 -0.00004 -0.00007 -0.00013 -0.00020 2.01667 A20 2.17340 0.00003 0.00006 0.00008 0.00014 2.17353 A21 2.09280 0.00001 0.00001 0.00005 0.00006 2.09286 A22 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A23 2.12865 0.00000 -0.00001 0.00000 -0.00001 2.12864 A24 2.02914 0.00000 0.00001 0.00000 0.00002 2.02915 D1 0.00323 0.00001 -0.00005 0.00017 0.00012 0.00335 D2 3.13850 0.00002 0.00016 0.00038 0.00053 3.13903 D3 -3.14107 -0.00002 -0.00023 -0.00032 -0.00054 3.14158 D4 -0.00580 -0.00001 -0.00002 -0.00011 -0.00013 -0.00593 D5 0.08023 -0.00002 -0.00042 -0.00003 -0.00045 0.07978 D6 2.14447 0.00000 -0.00019 0.00015 -0.00005 2.14443 D7 -2.04466 0.00000 -0.00039 0.00036 -0.00003 -2.04469 D8 -3.06744 -0.00001 -0.00022 0.00017 -0.00005 -3.06749 D9 -1.00320 0.00001 0.00000 0.00035 0.00035 -1.00285 D10 1.09085 0.00001 -0.00019 0.00056 0.00037 1.09122 D11 -2.97795 0.00000 0.00023 0.00009 0.00032 -2.97762 D12 -0.93478 0.00000 0.00029 0.00016 0.00045 -0.93433 D13 1.18093 0.00000 0.00023 0.00017 0.00040 1.18133 D14 1.16958 0.00000 0.00009 0.00045 0.00054 1.17012 D15 -3.07043 0.00001 0.00015 0.00052 0.00067 -3.06977 D16 -0.95472 0.00001 0.00008 0.00053 0.00061 -0.95411 D17 -0.87768 -0.00001 0.00024 0.00020 0.00044 -0.87724 D18 1.16549 0.00000 0.00030 0.00027 0.00057 1.16606 D19 -3.00199 0.00000 0.00024 0.00028 0.00052 -3.00147 D20 -1.01354 0.00000 -0.00064 -0.00096 -0.00161 -1.01515 D21 2.11218 0.00000 -0.00045 -0.00156 -0.00202 2.11016 D22 -3.13363 0.00001 -0.00048 -0.00094 -0.00142 -3.13505 D23 -0.00792 0.00001 -0.00029 -0.00154 -0.00183 -0.00975 D24 1.09143 -0.00002 -0.00079 -0.00115 -0.00194 1.08949 D25 -2.06604 -0.00003 -0.00060 -0.00175 -0.00235 -2.06839 D26 -3.13235 0.00001 -0.00024 0.00080 0.00056 -3.13178 D27 0.01084 0.00000 0.00005 0.00025 0.00030 0.01114 D28 -0.00728 0.00000 -0.00004 0.00018 0.00014 -0.00714 D29 3.13591 0.00000 0.00025 -0.00038 -0.00013 3.13578 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-1.195187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248973 -1.635048 -0.157557 2 1 0 3.029485 -1.986879 -0.805097 3 1 0 1.901956 -2.324408 0.590002 4 6 0 1.746317 -0.423529 -0.270227 5 1 0 2.119749 0.239986 -1.032301 6 6 0 0.648660 0.142985 0.596914 7 1 0 0.386877 -0.560243 1.378698 8 1 0 1.005475 1.052699 1.072361 9 6 0 -0.622039 0.485247 -0.228229 10 1 0 -1.316536 1.037502 0.395096 11 1 0 -0.336428 1.132801 -1.053485 12 6 0 -1.292946 -0.755327 -0.763226 13 1 0 -0.682288 -1.378367 -1.391486 14 6 0 -2.532535 -1.107851 -0.495245 15 1 0 -2.963349 -2.006708 -0.893762 16 1 0 -3.170170 -0.512730 0.132821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073449 0.000000 3 H 1.074468 1.825253 0.000000 4 C 1.316486 2.092049 2.092261 0.000000 5 H 2.073072 2.416230 3.042271 1.077247 0.000000 6 C 2.508311 3.488593 2.767458 1.509212 2.197238 7 H 2.642478 3.713170 2.455562 2.141430 3.075082 8 H 3.206707 4.106154 3.527209 2.128530 2.516289 9 C 3.569784 4.447226 3.864482 2.537075 2.867767 10 H 4.490077 5.429110 4.658231 3.458082 3.805463 11 H 3.892039 4.596028 4.434378 2.715416 2.613498 12 C 3.699450 4.494651 3.807971 3.096814 3.565044 13 H 3.190729 3.806757 3.391107 2.840256 3.255686 14 C 4.822321 5.639571 4.724667 4.339066 4.873278 15 H 5.277161 5.993523 5.096438 5.007614 5.559201 16 H 5.541753 6.441159 5.405336 4.933786 5.468760 6 7 8 9 10 6 C 0.000000 7 H 1.083626 0.000000 8 H 1.086714 1.754448 0.000000 9 C 1.553281 2.166374 2.159245 0.000000 10 H 2.168614 2.534142 2.418812 1.084363 0.000000 11 H 2.161933 3.050424 2.515222 1.087174 1.751593 12 C 2.535110 2.729048 3.452691 1.508431 2.134596 13 H 2.835431 3.079993 3.850865 2.197693 3.070922 14 C 3.588510 3.512051 4.432029 2.501850 2.621812 15 H 4.459810 4.298878 5.383045 3.483462 3.693286 16 H 3.902411 3.769224 4.557336 2.760305 2.430631 11 12 13 14 15 11 H 0.000000 12 C 2.136400 0.000000 13 H 2.557309 1.075078 0.000000 14 C 3.186698 1.316308 2.073606 0.000000 15 H 4.096675 2.091229 2.417805 1.073480 0.000000 16 H 3.484995 2.094212 3.043418 1.074809 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275476 0.970069 0.132859 2 1 0 -3.007199 1.486555 -0.458848 3 1 0 -2.042508 1.402736 1.088373 4 6 0 -1.697240 -0.135541 -0.287145 5 1 0 -1.956478 -0.539760 -1.251439 6 6 0 -0.659922 -0.916654 0.481982 7 1 0 -0.515772 -0.483333 1.464682 8 1 0 -1.010194 -1.936689 0.615336 9 6 0 0.702687 -0.958035 -0.262510 10 1 0 1.362523 -1.659601 0.235751 11 1 0 0.536009 -1.325545 -1.272016 12 6 0 1.352380 0.402229 -0.316746 13 1 0 0.772371 1.174559 -0.788857 14 6 0 2.538067 0.683262 0.181084 15 1 0 2.954932 1.670927 0.125380 16 1 0 3.143338 -0.061839 0.664494 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076656 1.9302825 1.6595253 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 217.6642759130 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) = -231.692661203 A.U. after 8 cycles Convg = 0.5831D-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 0.000001882 0.000012613 0.000007001 2 1 -0.000003272 -0.000001080 -0.000004242 3 1 -0.000000893 -0.000000412 -0.000001854 4 6 0.000025762 -0.000013338 0.000001631 5 1 -0.000006387 0.000004241 -0.000007908 6 6 -0.000036560 -0.000005146 0.000013774 7 1 0.000000176 -0.000001089 0.000005371 8 1 0.000008176 -0.000010005 -0.000008031 9 6 0.000016913 0.000019998 -0.000007194 10 1 -0.000003035 -0.000001225 -0.000005122 11 1 -0.000003848 0.000002006 0.000001066 12 6 0.000001194 -0.000008723 0.000003964 13 1 -0.000000970 0.000005130 -0.000004493 14 6 0.000004642 -0.000005926 0.000016911 15 1 -0.000002668 0.000000680 -0.000003959 16 1 -0.000001112 0.000002273 -0.000006917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036560 RMS 0.000009554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017853 RMS 0.000005108 Search for a local minimum. Step number 14 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 7 9 8 10 11 12 13 14 DE= -1.31D-07 DEPred=-1.20D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.11D-03 DXMaxT set to 3.03D-01 ITU= 0 0 1 1 1 -1 0 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00219 0.00401 0.00495 0.01829 0.02070 Eigenvalues --- 0.03190 0.03219 0.03641 0.04277 0.04522 Eigenvalues --- 0.05154 0.05452 0.05572 0.09293 0.10267 Eigenvalues --- 0.12750 0.13456 0.15851 0.15986 0.15999 Eigenvalues --- 0.16002 0.16098 0.16201 0.21401 0.21801 Eigenvalues --- 0.22904 0.23917 0.31111 0.32938 0.33540 Eigenvalues --- 0.35240 0.35417 0.35802 0.35960 0.36431 Eigenvalues --- 0.36657 0.36664 0.36753 0.36823 0.37122 Eigenvalues --- 0.63117 0.63996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.78338316D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96126 0.10304 -0.06516 -0.01264 0.01350 Iteration 1 RMS(Cart)= 0.00026731 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.48780 -0.00001 0.00001 -0.00003 -0.00002 2.48778 R4 2.03570 0.00001 0.00000 0.00002 0.00002 2.03572 R5 2.85200 0.00001 0.00002 0.00002 0.00004 2.85204 R6 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R7 2.05359 -0.00001 0.00000 -0.00002 -0.00003 2.05357 R8 2.93528 0.00000 0.00007 -0.00004 0.00003 2.93531 R9 2.04915 0.00000 -0.00001 0.00000 -0.00001 2.04914 R10 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R11 2.85052 0.00000 0.00002 0.00000 0.00002 2.85054 R12 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R13 2.48746 0.00000 -0.00001 0.00001 0.00000 2.48746 R14 2.02858 0.00000 0.00000 0.00001 0.00000 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 A1 2.03113 0.00000 0.00000 0.00001 0.00001 2.03113 A2 2.12659 0.00000 0.00001 -0.00002 -0.00001 2.12658 A3 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A4 2.08864 0.00000 -0.00002 0.00003 0.00001 2.08866 A5 2.18214 0.00000 0.00001 0.00002 0.00003 2.18216 A6 2.01239 -0.00001 0.00001 -0.00005 -0.00004 2.01235 A7 1.92477 0.00000 0.00003 0.00005 0.00008 1.92485 A8 1.90372 -0.00001 0.00003 -0.00013 -0.00010 1.90362 A9 1.95247 0.00000 -0.00002 -0.00004 -0.00007 1.95241 A10 1.88277 0.00000 0.00000 0.00003 0.00003 1.88280 A11 1.90564 0.00001 -0.00001 0.00006 0.00005 1.90569 A12 1.89290 0.00001 -0.00002 0.00003 0.00001 1.89291 A13 1.90795 0.00001 0.00001 0.00001 0.00002 1.90797 A14 1.89608 0.00001 -0.00001 0.00005 0.00004 1.89611 A15 1.95093 -0.00002 -0.00007 -0.00007 -0.00013 1.95080 A16 1.87680 0.00000 0.00003 -0.00001 0.00001 1.87682 A17 1.91545 0.00000 0.00004 -0.00005 -0.00001 1.91544 A18 1.91504 0.00001 0.00001 0.00007 0.00008 1.91512 A19 2.01667 0.00000 -0.00004 0.00000 -0.00004 2.01664 A20 2.17353 0.00000 0.00003 -0.00001 0.00002 2.17355 A21 2.09286 0.00000 0.00001 0.00001 0.00002 2.09289 A22 2.12540 0.00000 -0.00001 0.00001 0.00000 2.12540 A23 2.12864 0.00000 0.00000 0.00000 0.00000 2.12863 A24 2.02915 0.00000 0.00000 -0.00001 0.00000 2.02915 D1 0.00335 0.00000 -0.00003 0.00000 -0.00003 0.00333 D2 3.13903 -0.00001 0.00002 -0.00017 -0.00015 3.13888 D3 3.14158 0.00000 0.00000 0.00010 0.00010 -3.14151 D4 -0.00593 0.00000 0.00005 -0.00007 -0.00003 -0.00596 D5 0.07978 0.00000 -0.00038 -0.00003 -0.00041 0.07937 D6 2.14443 0.00000 -0.00035 -0.00004 -0.00039 2.14404 D7 -2.04469 0.00000 -0.00037 -0.00012 -0.00049 -2.04518 D8 -3.06749 0.00000 -0.00034 -0.00020 -0.00054 -3.06803 D9 -1.00285 -0.00001 -0.00031 -0.00021 -0.00051 -1.00336 D10 1.09122 -0.00001 -0.00033 -0.00028 -0.00061 1.09061 D11 -2.97762 0.00000 0.00011 -0.00004 0.00006 -2.97756 D12 -0.93433 0.00001 0.00013 -0.00002 0.00011 -0.93422 D13 1.18133 0.00001 0.00010 0.00005 0.00015 1.18148 D14 1.17012 0.00000 0.00009 -0.00012 -0.00004 1.17009 D15 -3.06977 0.00000 0.00011 -0.00010 0.00001 -3.06975 D16 -0.95411 0.00000 0.00008 -0.00003 0.00005 -0.95406 D17 -0.87724 -0.00001 0.00011 -0.00021 -0.00010 -0.87734 D18 1.16606 0.00000 0.00014 -0.00019 -0.00005 1.16601 D19 -3.00147 0.00000 0.00010 -0.00012 -0.00001 -3.00148 D20 -1.01515 0.00000 0.00013 -0.00064 -0.00051 -1.01566 D21 2.11016 0.00000 0.00021 -0.00067 -0.00046 2.10970 D22 -3.13505 0.00000 0.00014 -0.00058 -0.00044 -3.13550 D23 -0.00975 0.00000 0.00022 -0.00061 -0.00039 -0.01014 D24 1.08949 0.00000 0.00008 -0.00058 -0.00050 1.08899 D25 -2.06839 0.00000 0.00016 -0.00060 -0.00045 -2.06884 D26 -3.13178 0.00000 -0.00009 -0.00003 -0.00012 -3.13190 D27 0.01114 0.00001 0.00001 0.00015 0.00015 0.01129 D28 -0.00714 0.00000 -0.00001 -0.00005 -0.00006 -0.00720 D29 3.13578 0.00001 0.00009 0.00012 0.00021 3.13599 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.586572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8447 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7799 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6705 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0272 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3016 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.281 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0749 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8685 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8748 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.185 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4554 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3176 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6372 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7802 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5329 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7471 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7236 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5469 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5343 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9123 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7762 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9619 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2619 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1921 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8534 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.3398 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.5712 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8666 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.1522 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.7543 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.4589 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.5223 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.6053 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.533 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6851 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.043 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8847 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6665 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2619 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8104 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9714 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.1637 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.9032 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6254 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.5585 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.4231 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.51 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.4379 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6381 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4092 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.6669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248973 -1.635048 -0.157557 2 1 0 3.029485 -1.986879 -0.805097 3 1 0 1.901956 -2.324408 0.590002 4 6 0 1.746317 -0.423529 -0.270227 5 1 0 2.119749 0.239986 -1.032301 6 6 0 0.648660 0.142985 0.596914 7 1 0 0.386877 -0.560243 1.378698 8 1 0 1.005475 1.052699 1.072361 9 6 0 -0.622039 0.485247 -0.228229 10 1 0 -1.316536 1.037502 0.395096 11 1 0 -0.336428 1.132801 -1.053485 12 6 0 -1.292946 -0.755327 -0.763226 13 1 0 -0.682288 -1.378367 -1.391486 14 6 0 -2.532535 -1.107851 -0.495245 15 1 0 -2.963349 -2.006708 -0.893762 16 1 0 -3.170170 -0.512730 0.132821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073449 0.000000 3 H 1.074468 1.825253 0.000000 4 C 1.316486 2.092049 2.092261 0.000000 5 H 2.073072 2.416230 3.042271 1.077247 0.000000 6 C 2.508311 3.488593 2.767458 1.509212 2.197238 7 H 2.642478 3.713170 2.455562 2.141430 3.075082 8 H 3.206707 4.106154 3.527209 2.128530 2.516289 9 C 3.569784 4.447226 3.864482 2.537075 2.867767 10 H 4.490077 5.429110 4.658231 3.458082 3.805463 11 H 3.892039 4.596028 4.434378 2.715416 2.613498 12 C 3.699450 4.494651 3.807971 3.096814 3.565044 13 H 3.190729 3.806757 3.391107 2.840256 3.255686 14 C 4.822321 5.639571 4.724667 4.339066 4.873278 15 H 5.277161 5.993523 5.096438 5.007614 5.559201 16 H 5.541753 6.441159 5.405336 4.933786 5.468760 6 7 8 9 10 6 C 0.000000 7 H 1.083626 0.000000 8 H 1.086714 1.754448 0.000000 9 C 1.553281 2.166374 2.159245 0.000000 10 H 2.168614 2.534142 2.418812 1.084363 0.000000 11 H 2.161933 3.050424 2.515222 1.087174 1.751593 12 C 2.535110 2.729048 3.452691 1.508431 2.134596 13 H 2.835431 3.079993 3.850865 2.197693 3.070922 14 C 3.588510 3.512051 4.432029 2.501850 2.621812 15 H 4.459810 4.298878 5.383045 3.483462 3.693286 16 H 3.902411 3.769224 4.557336 2.760305 2.430631 11 12 13 14 15 11 H 0.000000 12 C 2.136400 0.000000 13 H 2.557309 1.075078 0.000000 14 C 3.186698 1.316308 2.073606 0.000000 15 H 4.096675 2.091229 2.417805 1.073480 0.000000 16 H 3.484995 2.094212 3.043418 1.074809 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275476 0.970069 0.132859 2 1 0 -3.007199 1.486555 -0.458848 3 1 0 -2.042508 1.402736 1.088373 4 6 0 -1.697240 -0.135541 -0.287145 5 1 0 -1.956478 -0.539760 -1.251439 6 6 0 -0.659922 -0.916654 0.481982 7 1 0 -0.515772 -0.483333 1.464682 8 1 0 -1.010194 -1.936689 0.615336 9 6 0 0.702687 -0.958035 -0.262510 10 1 0 1.362523 -1.659601 0.235751 11 1 0 0.536009 -1.325545 -1.272016 12 6 0 1.352380 0.402229 -0.316746 13 1 0 0.772371 1.174559 -0.788857 14 6 0 2.538067 0.683262 0.181084 15 1 0 2.954932 1.670927 0.125380 16 1 0 3.143338 -0.061839 0.664494 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076656 1.9302825 1.6595253 ********************************************************************** 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 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63721 -0.60049 Alpha occ. eigenvalues -- -0.59745 -0.54802 -0.52248 -0.50763 -0.47397 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18419 0.19630 0.29152 0.30101 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35805 0.36382 0.37593 Alpha virt. eigenvalues -- 0.38115 0.38942 0.43550 0.50525 0.52542 Alpha virt. eigenvalues -- 0.59832 0.60599 0.86681 0.87426 0.94276 Alpha virt. eigenvalues -- 0.95012 0.96973 1.01304 1.02698 1.04080 Alpha virt. eigenvalues -- 1.08678 1.10367 1.11573 1.11996 1.14071 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29578 1.31550 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40008 1.40318 1.43622 Alpha virt. eigenvalues -- 1.44690 1.53727 1.59668 1.63880 1.66032 Alpha virt. eigenvalues -- 1.73917 1.77067 2.01322 2.08151 2.33000 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195681 0.395993 0.399407 0.541954 -0.041059 -0.078918 2 H 0.395993 0.466336 -0.021369 -0.051574 -0.002096 0.002579 3 H 0.399407 -0.021369 0.464953 -0.054380 0.002299 -0.001786 4 C 0.541954 -0.051574 -0.054380 5.288915 0.397760 0.270171 5 H -0.041059 -0.002096 0.002299 0.397760 0.460384 -0.040620 6 C -0.078918 0.002579 -0.001786 0.270171 -0.040620 5.455919 7 H 0.001848 0.000054 0.002248 -0.048864 0.002209 0.388733 8 H 0.001063 -0.000063 0.000055 -0.048674 -0.000658 0.386863 9 C 0.000613 -0.000071 0.000001 -0.091480 0.000040 0.248853 10 H -0.000048 0.000001 0.000000 0.003525 -0.000037 -0.037509 11 H 0.000181 0.000000 0.000006 -0.001454 0.001976 -0.048723 12 C 0.000108 0.000002 0.000067 -0.000171 0.000154 -0.090423 13 H 0.001680 0.000035 0.000050 0.004263 0.000078 -0.001731 14 C 0.000054 0.000000 0.000004 0.000198 0.000000 0.000542 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001848 0.001063 0.000613 -0.000048 0.000181 0.000108 2 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 3 H 0.002248 0.000055 0.000001 0.000000 0.000006 0.000067 4 C -0.048864 -0.048674 -0.091480 0.003525 -0.001454 -0.000171 5 H 0.002209 -0.000658 0.000040 -0.000037 0.001976 0.000154 6 C 0.388733 0.386863 0.248853 -0.037509 -0.048723 -0.090423 7 H 0.489436 -0.021922 -0.041351 -0.000744 0.003158 -0.000314 8 H -0.021922 0.503807 -0.044836 -0.002192 -0.000458 0.004084 9 C -0.041351 -0.044836 5.462620 0.393962 0.383738 0.265654 10 H -0.000744 -0.002192 0.393962 0.491677 -0.023282 -0.050608 11 H 0.003158 -0.000458 0.383738 -0.023282 0.514273 -0.048383 12 C -0.000314 0.004084 0.265654 -0.050608 -0.048383 5.290719 13 H 0.000339 0.000021 -0.039532 0.002173 -0.000045 0.394977 14 C 0.000861 -0.000026 -0.080357 0.001974 0.000660 0.544567 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051776 16 H 0.000046 -0.000001 -0.001839 0.002396 0.000083 -0.054818 13 14 15 16 1 C 0.001680 0.000054 0.000000 0.000000 2 H 0.000035 0.000000 0.000000 0.000000 3 H 0.000050 0.000004 0.000000 0.000000 4 C 0.004263 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001731 0.000542 -0.000070 0.000012 7 H 0.000339 0.000861 -0.000011 0.000046 8 H 0.000021 -0.000026 0.000001 -0.000001 9 C -0.039532 -0.080357 0.002671 -0.001839 10 H 0.002173 0.001974 0.000058 0.002396 11 H -0.000045 0.000660 -0.000066 0.000083 12 C 0.394977 0.544567 -0.051776 -0.054818 13 H 0.441861 -0.038967 -0.001940 0.002189 14 C -0.038967 5.195736 0.396780 0.399797 15 H -0.001940 0.396780 0.467847 -0.021972 16 H 0.002189 0.399797 -0.021972 0.472546 Mulliken atomic charges: 1 1 C -0.418557 2 H 0.210172 3 H 0.208446 4 C -0.210191 5 H 0.219571 6 C -0.453893 7 H 0.224275 8 H 0.222936 9 C -0.458685 10 H 0.218658 11 H 0.218336 12 C -0.203839 13 H 0.234550 14 C -0.421823 15 H 0.208478 16 H 0.201564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000062 4 C 0.009380 6 C -0.006681 9 C -0.021691 12 C 0.030712 14 C -0.011782 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= -0.2970 Z= -0.0515 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0478 YY= -37.4355 ZZ= -39.2223 XY= -0.8901 XZ= 2.1014 YZ= 0.1645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1460 YY= 1.4664 ZZ= -0.3205 XY= -0.8901 XZ= 2.1014 YZ= 0.1645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7566 YYY= 0.4753 ZZZ= -0.0844 XYY= 0.1281 XXY= 4.9190 XXZ= 1.0443 XZZ= -4.0088 YZZ= -0.8173 YYZ= 0.1347 XYZ= -1.8084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7938 YYYY= -212.9214 ZZZZ= -89.9710 XXXY= -11.2171 XXXZ= 30.2892 YYYX= 2.8018 YYYZ= -1.4194 ZZZX= 2.5783 ZZZY= 2.9725 XXYY= -148.5311 XXZZ= -145.8823 YYZZ= -50.9625 XXYZ= -1.2981 YYXZ= -0.0169 ZZXY= -3.3521 N-N= 2.176642759130D+02 E-N=-9.735453010010D+02 KE= 2.312810317946D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer5_321G||0,1|C,2.2489725083,-1.635047 7774,-0.1575570611|H,3.0294851829,-1.9868792085,-0.8050969898|H,1.9019 562511,-2.3244076348,0.5900024114|C,1.7463165037,-0.4235293834,-0.2702 269411|H,2.1197492542,0.2399855387,-1.032300967|C,0.648660335,0.142984 9636,0.5969141572|H,0.3868767126,-0.5602427005,1.3786983671|H,1.005474 8293,1.0526993862,1.0723606452|C,-0.6220394312,0.4852474886,-0.2282293 361|H,-1.316535567,1.0375018225,0.3950955475|H,-0.3364276987,1.1328012 836,-1.0534852629|C,-1.2929460489,-0.7553271603,-0.763226022|H,-0.6822 878263,-1.3783669659,-1.3914855729|C,-2.5325347808,-1.1078514899,-0.49 52445428|H,-2.9633490497,-2.0067080594,-0.8937616431|H,-3.1701699744,- 0.5127299329,0.1328207205||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6926612|RMSD=5.831e-009|RMSF=9.554e-006|Dipole=0.0671603,0.1137605,0.0 230316|Quadrupole=-0.5301526,1.0489753,-0.5188227,-0.0843495,-1.705065 4,0.3738923|PG=C01 [X(C6H10)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 16:33:47 2013.