Entering Link 1 = C:\G09W\l1.exe PID= 4744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\lkr_anti2.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; ------------------- Anti 2 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.61318 0.71497 0.531 C 0.08374 -0.5015 -0.10624 H -0.27119 1.61097 0.05653 H -0.3806 0.75298 1.57473 H -0.25824 -1.39751 0.36823 H -0.14883 -0.53951 -1.14997 C -2.13703 0.58717 0.34896 C -2.95049 0.57766 1.43283 H -2.55354 0.50588 -0.63328 H -4.00927 0.48886 1.30634 H -2.53398 0.65895 2.41507 C 1.6076 -0.3737 0.0758 C 2.41784 -0.32399 -1.00938 H 2.02665 -0.32416 1.05908 H 3.47662 -0.23519 -0.88289 H 1.99879 -0.37354 -1.99266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 121.81 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -58.19 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -118.19 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 61.81 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 1.81 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -178.19 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -119.84 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 60.16 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 120.16 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -59.84 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 0.16 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -179.84 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.9999 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613178 0.714971 0.531005 2 6 0 0.083744 -0.501505 -0.106245 3 1 0 -0.271195 1.610972 0.056526 4 1 0 -0.380604 0.752981 1.574731 5 1 0 -0.258239 -1.397506 0.368234 6 1 0 -0.148830 -0.539514 -1.149971 7 6 0 -2.137031 0.587170 0.348964 8 6 0 -2.950492 0.577658 1.432826 9 1 0 -2.553542 0.505883 -0.633284 10 1 0 -4.009273 0.488863 1.306343 11 1 0 -2.533980 0.658946 2.415074 12 6 0 1.607597 -0.373704 0.075796 13 6 0 2.417843 -0.323990 -1.009375 14 1 0 2.026647 -0.324158 1.059077 15 1 0 3.476624 -0.235193 -0.882893 16 1 0 1.998793 -0.373536 -1.992657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 3.569302 3.184427 2.579767 3.504690 9 H 2.272510 2.871912 2.627959 3.107740 3.145528 10 H 3.490808 4.441736 4.098097 3.648154 4.302173 11 H 2.691159 3.815256 3.404306 2.313450 3.687485 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.555179 2.509019 3.480108 3.958381 3.195568 14 H 2.885710 2.272510 3.167004 2.687189 2.617258 15 H 4.430394 3.490808 4.282170 4.679168 4.106761 16 H 3.791583 2.691159 3.645582 4.433602 3.422939 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.970923 1.355200 0.000000 9 H 2.672539 1.070000 2.105120 0.000000 10 H 4.689783 2.105120 1.070000 2.425200 0.000000 11 H 4.453628 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.850030 4.311791 5.814421 13 C 2.579540 4.839646 5.966267 5.054187 6.879760 14 H 3.107889 4.320994 5.071969 4.952897 6.095447 15 H 3.647994 5.805762 6.879760 6.080658 7.832986 16 H 2.312996 4.848833 6.093778 4.831669 6.908255 11 12 13 14 15 11 H 0.000000 12 C 4.867366 0.000000 13 C 6.100293 1.355200 0.000000 14 H 4.858451 1.070000 2.105120 0.000000 15 H 6.914003 2.105120 1.070000 2.425200 0.000000 16 H 6.406258 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542754 -0.238005 -0.482671 2 6 0 -0.546328 0.238717 0.496225 3 1 0 0.242105 -0.017566 -1.485624 4 1 0 0.681201 -1.293602 -0.375673 5 1 0 -0.245679 0.018278 1.499179 6 1 0 -0.684774 1.294314 0.389227 7 6 0 1.865286 0.487273 -0.172059 8 6 0 2.974034 -0.228091 0.136971 9 1 0 1.908776 1.556018 -0.200241 10 1 0 3.892937 0.275836 0.352784 11 1 0 2.930545 -1.296836 0.165151 12 6 0 -1.868860 -0.486561 0.185613 13 6 0 -2.967333 0.226756 -0.162385 14 1 0 -1.920462 -1.553689 0.244562 15 1 0 -3.886235 -0.277171 -0.378199 16 1 0 -2.915731 1.293884 -0.221333 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6185322 1.3620510 1.3340306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9964634968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684077052 A.U. after 11 cycles Convg = 0.5209D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.17805 -11.17784 -11.16594 -11.16574 -11.16069 Alpha occ. eigenvalues -- -11.16063 -1.09406 -1.04198 -0.97005 -0.85834 Alpha occ. eigenvalues -- -0.76835 -0.75470 -0.65786 -0.63489 -0.60915 Alpha occ. eigenvalues -- -0.56135 -0.55896 -0.52867 -0.50917 -0.49099 Alpha occ. eigenvalues -- -0.45737 -0.36134 -0.34616 Alpha virt. eigenvalues -- 0.18006 0.18545 0.28541 0.28746 0.30261 Alpha virt. eigenvalues -- 0.32267 0.33107 0.34431 0.37090 0.37609 Alpha virt. eigenvalues -- 0.38833 0.39084 0.43645 0.49942 0.51796 Alpha virt. eigenvalues -- 0.57638 0.58740 0.86444 0.91594 0.93917 Alpha virt. eigenvalues -- 0.95279 0.98224 0.99441 1.00018 1.02494 Alpha virt. eigenvalues -- 1.09310 1.09410 1.10266 1.10298 1.11927 Alpha virt. eigenvalues -- 1.19395 1.22438 1.27090 1.30777 1.33050 Alpha virt. eigenvalues -- 1.37118 1.38258 1.39298 1.40146 1.41258 Alpha virt. eigenvalues -- 1.43245 1.46781 1.62239 1.66839 1.73806 Alpha virt. eigenvalues -- 1.77072 1.78465 1.99105 2.13911 2.21301 Alpha virt. eigenvalues -- 2.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461497 0.225473 0.382271 0.393635 -0.048351 -0.045468 2 C 0.225473 5.461270 -0.048354 -0.045378 0.382398 0.393761 3 H 0.382271 -0.048354 0.494471 -0.021549 0.003387 -0.001005 4 H 0.393635 -0.045378 -0.021549 0.491279 -0.000991 0.002968 5 H -0.048351 0.382398 0.003387 -0.000991 0.494637 -0.021612 6 H -0.045468 0.393761 -0.001005 0.002968 -0.021612 0.491399 7 C 0.281499 -0.086347 -0.045028 -0.046111 0.000867 -0.000535 8 C -0.084358 0.001718 0.000654 0.001022 0.000716 0.000128 9 H -0.031794 -0.000544 0.000107 0.001703 0.000253 0.001257 10 H 0.002719 -0.000081 -0.000061 0.000096 -0.000008 0.000001 11 H -0.002072 0.000074 0.000100 0.002133 0.000044 0.000002 12 C -0.086754 0.282189 0.000841 -0.000482 -0.044853 -0.046078 13 C 0.001617 -0.084659 0.000796 0.000137 0.000803 0.001018 14 H -0.000433 -0.031726 0.000236 0.001196 0.000022 0.001699 15 H -0.000081 0.002715 -0.000009 0.000001 -0.000060 0.000095 16 H 0.000081 -0.002089 0.000051 0.000002 0.000095 0.002134 7 8 9 10 11 12 1 C 0.281499 -0.084358 -0.031794 0.002719 -0.002072 -0.086754 2 C -0.086347 0.001718 -0.000544 -0.000081 0.000074 0.282189 3 H -0.045028 0.000654 0.000107 -0.000061 0.000100 0.000841 4 H -0.046111 0.001022 0.001703 0.000096 0.002133 -0.000482 5 H 0.000867 0.000716 0.000253 -0.000008 0.000044 -0.044853 6 H -0.000535 0.000128 0.001257 0.000001 0.000002 -0.046078 7 C 5.283063 0.536536 0.396951 -0.051501 -0.053560 0.004826 8 C 0.536536 5.212172 -0.038617 0.393365 0.399775 -0.000075 9 H 0.396951 -0.038617 0.446842 -0.001235 0.001980 -0.000023 10 H -0.051501 0.393365 -0.001235 0.465790 -0.018925 0.000001 11 H -0.053560 0.399775 0.001980 -0.018925 0.463182 -0.000002 12 C 0.004826 -0.000075 -0.000023 0.000001 -0.000002 5.282996 13 C -0.000074 0.000000 0.000001 0.000000 0.000000 0.536087 14 H -0.000025 0.000001 0.000000 0.000000 0.000000 0.396999 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051473 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.053568 13 14 15 16 1 C 0.001617 -0.000433 -0.000081 0.000081 2 C -0.084659 -0.031726 0.002715 -0.002089 3 H 0.000796 0.000236 -0.000009 0.000051 4 H 0.000137 0.001196 0.000001 0.000002 5 H 0.000803 0.000022 -0.000060 0.000095 6 H 0.001018 0.001699 0.000095 0.002134 7 C -0.000074 -0.000025 0.000001 -0.000002 8 C 0.000000 0.000001 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.536087 0.396999 -0.051473 -0.053568 13 C 5.212524 -0.038646 0.393383 0.399777 14 H -0.038646 0.446725 -0.001237 0.001980 15 H 0.393383 -0.001237 0.465684 -0.018922 16 H 0.399777 0.001980 -0.018922 0.463221 Mulliken atomic charges: 1 1 C -0.449484 2 C -0.450419 3 H 0.233091 4 H 0.220340 5 H 0.232652 6 H 0.220237 7 C -0.220560 8 C -0.423037 9 H 0.223118 10 H 0.209839 11 H 0.207268 12 C -0.220630 13 C -0.422765 14 H 0.223209 15 H 0.209901 16 H 0.207240 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003947 2 C 0.002470 7 C 0.002559 8 C -0.005930 12 C 0.002579 13 C -0.005624 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 914.3950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= -0.0023 Z= 0.0040 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4778 YY= -35.8076 ZZ= -42.2688 XY= 0.3390 XZ= 1.4654 YZ= -0.5283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2931 YY= 3.3771 ZZ= -3.0841 XY= 0.3390 XZ= 1.4654 YZ= -0.5283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1585 YYY= -0.0024 ZZZ= 0.0563 XYY= 0.0189 XXY= -0.1434 XXZ= -0.1857 XZZ= -0.1032 YZZ= -0.0062 YYZ= 0.0247 XYZ= 0.2423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.8590 YYYY= -96.2908 ZZZZ= -82.9047 XXXY= 10.3296 XXXZ= 32.8151 YYYX= -0.5195 YYYZ= -1.5868 ZZZX= 0.5953 ZZZY= -0.8362 XXYY= -183.6720 XXZZ= -220.4197 YYZZ= -33.9553 XXYZ= -0.5558 YYXZ= 0.5767 ZZXY= -0.1630 N-N= 2.119964634968D+02 E-N=-9.620536367608D+02 KE= 2.311171038339D+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 -0.027661240 -0.013628104 -0.016334762 2 6 0.027796334 0.013319773 0.016348199 3 1 0.005517154 0.008518950 -0.003931934 4 1 0.001013860 0.002702596 0.008979999 5 1 -0.005516553 -0.008557467 0.003860634 6 1 -0.001018413 -0.002627772 -0.008988137 7 6 -0.012250515 0.006221701 0.057405545 8 6 0.025907643 -0.001197559 -0.047502176 9 1 0.002864228 0.000152681 -0.004497667 10 1 -0.002815660 -0.000306005 0.005122059 11 1 -0.003722268 0.000143846 0.003525565 12 6 0.012056225 -0.004470908 -0.057383414 13 6 -0.025812419 -0.000544565 0.047574424 14 1 -0.002858404 -0.000209468 0.004485527 15 1 0.002788165 0.000573935 -0.005118758 16 1 0.003711862 -0.000091634 -0.003545104 ------------------------------------------------------------------- Cartesian Forces: Max 0.057405545 RMS 0.018159675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042706252 RMS 0.009081419 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46482104D-02 EMin= 2.36824059D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03431433 RMS(Int)= 0.00098417 Iteration 2 RMS(Cart)= 0.00134696 RMS(Int)= 0.00012660 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00012659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00825 0.00000 0.02751 0.02751 2.93769 R2 2.02201 0.01064 0.00000 0.02750 0.02750 2.04951 R3 2.02201 0.00908 0.00000 0.02345 0.02345 2.04546 R4 2.91018 -0.01196 0.00000 -0.03988 -0.03988 2.87030 R5 2.02201 0.01064 0.00000 0.02750 0.02750 2.04951 R6 2.02201 0.00908 0.00000 0.02347 0.02347 2.04548 R7 2.91018 -0.01206 0.00000 -0.04021 -0.04021 2.86997 R8 2.56096 -0.04269 0.00000 -0.07707 -0.07707 2.48389 R9 2.02201 0.00300 0.00000 0.00776 0.00776 2.02977 R10 2.02201 0.00221 0.00000 0.00570 0.00570 2.02771 R11 2.02201 0.00180 0.00000 0.00465 0.00465 2.02665 R12 2.56096 -0.04271 0.00000 -0.07709 -0.07709 2.48386 R13 2.02201 0.00299 0.00000 0.00773 0.00773 2.02974 R14 2.02201 0.00220 0.00000 0.00569 0.00569 2.02770 R15 2.02201 0.00181 0.00000 0.00467 0.00467 2.02668 A1 1.91063 -0.00349 0.00000 -0.01621 -0.01644 1.89419 A2 1.91063 -0.00032 0.00000 0.00534 0.00534 1.91598 A3 1.91063 0.00820 0.00000 0.04037 0.04023 1.95086 A4 1.91063 0.00017 0.00000 -0.01704 -0.01713 1.89350 A5 1.91063 -0.00077 0.00000 0.00552 0.00552 1.91616 A6 1.91063 -0.00379 0.00000 -0.01798 -0.01823 1.89240 A7 1.91063 -0.00344 0.00000 -0.01598 -0.01621 1.89443 A8 1.91063 -0.00028 0.00000 0.00544 0.00545 1.91608 A9 1.91063 0.00803 0.00000 0.03956 0.03943 1.95006 A10 1.91063 0.00014 0.00000 -0.01698 -0.01706 1.89357 A11 1.91063 -0.00072 0.00000 0.00568 0.00568 1.91632 A12 1.91063 -0.00373 0.00000 -0.01773 -0.01798 1.89265 A13 2.09440 0.01572 0.00000 0.06698 0.06693 2.16133 A14 2.09440 -0.01231 0.00000 -0.05900 -0.05904 2.03536 A15 2.09440 -0.00340 0.00000 -0.00798 -0.00803 2.08637 A16 2.09440 0.00406 0.00000 0.02325 0.02325 2.11765 A17 2.09440 0.00282 0.00000 0.01614 0.01614 2.11053 A18 2.09440 -0.00688 0.00000 -0.03939 -0.03939 2.05500 A19 2.09440 0.01561 0.00000 0.06654 0.06648 2.16088 A20 2.09440 -0.01226 0.00000 -0.05875 -0.05880 2.03559 A21 2.09440 -0.00336 0.00000 -0.00779 -0.00785 2.08655 A22 2.09440 0.00406 0.00000 0.02327 0.02327 2.11766 A23 2.09440 0.00281 0.00000 0.01611 0.01611 2.11050 A24 2.09440 -0.00688 0.00000 -0.03938 -0.03938 2.05502 D1 3.14159 -0.00001 0.00000 0.00016 0.00016 -3.14144 D2 -1.04720 -0.00211 0.00000 -0.02709 -0.02711 -1.07431 D3 1.04720 -0.00194 0.00000 -0.02125 -0.02104 1.02616 D4 1.04720 0.00212 0.00000 0.02769 0.02771 1.07491 D5 3.14159 0.00002 0.00000 0.00044 0.00044 -3.14115 D6 -1.04720 0.00019 0.00000 0.00629 0.00651 -1.04069 D7 -1.04720 0.00193 0.00000 0.02171 0.02151 -1.02569 D8 1.04720 -0.00017 0.00000 -0.00553 -0.00576 1.04144 D9 3.14159 0.00001 0.00000 0.00031 0.00031 -3.14128 D10 2.12599 0.00013 0.00000 -0.02343 -0.02355 2.10244 D11 -1.01561 0.00061 0.00000 -0.00553 -0.00584 -1.02145 D12 -2.06280 0.00040 0.00000 -0.01518 -0.01497 -2.07778 D13 1.07879 0.00088 0.00000 0.00273 0.00273 1.08152 D14 0.03159 -0.00219 0.00000 -0.04368 -0.04348 -0.01189 D15 -3.11000 -0.00171 0.00000 -0.02578 -0.02577 -3.13577 D16 -2.09160 -0.00015 0.00000 0.02098 0.02107 -2.07053 D17 1.04999 -0.00069 0.00000 0.00083 0.00115 1.05114 D18 2.09719 -0.00042 0.00000 0.01284 0.01262 2.10981 D19 -1.04441 -0.00096 0.00000 -0.00731 -0.00731 -1.05171 D20 0.00279 0.00214 0.00000 0.04101 0.04079 0.04359 D21 -3.13880 0.00160 0.00000 0.02086 0.02087 -3.11793 D22 3.14159 0.00054 0.00000 0.01613 0.01627 -3.12532 D23 0.00000 0.00047 0.00000 0.01439 0.01454 0.01454 D24 0.00000 0.00006 0.00000 -0.00178 -0.00192 -0.00193 D25 -3.14159 -0.00001 0.00000 -0.00351 -0.00366 3.13794 D26 3.14159 -0.00064 0.00000 -0.01900 -0.01917 3.12243 D27 0.00000 -0.00057 0.00000 -0.01726 -0.01742 -0.01742 D28 0.00000 -0.00010 0.00000 0.00115 0.00131 0.00131 D29 3.14159 -0.00003 0.00000 0.00289 0.00305 -3.13854 Item Value Threshold Converged? Maximum Force 0.042706 0.000450 NO RMS Force 0.009081 0.000300 NO Maximum Displacement 0.106402 0.001800 NO RMS Displacement 0.034011 0.001200 NO Predicted change in Energy=-7.720945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627603 0.716256 0.530770 2 6 0 0.098068 -0.501669 -0.106971 3 1 0 -0.283885 1.619092 0.037822 4 1 0 -0.377387 0.782487 1.581779 5 1 0 -0.245617 -1.404659 0.385719 6 1 0 -0.151735 -0.567728 -1.158099 7 6 0 -2.136874 0.603260 0.402757 8 6 0 -2.958603 0.579234 1.428366 9 1 0 -2.530733 0.523759 -0.593364 10 1 0 -4.018582 0.483324 1.291942 11 1 0 -2.589184 0.653609 2.432442 12 6 0 1.607018 -0.387831 0.021989 13 6 0 2.426343 -0.328516 -1.004093 14 1 0 2.002490 -0.336618 1.019313 15 1 0 3.486071 -0.230848 -0.867025 16 1 0 2.055099 -0.374812 -2.009196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554559 0.000000 3 H 1.084552 2.159741 0.000000 4 H 1.082412 2.174165 1.758537 0.000000 5 H 2.159916 1.084552 3.043940 2.496304 0.000000 6 H 2.174246 1.082420 2.495972 3.062831 1.758590 7 C 1.518899 2.544731 2.144449 2.125561 2.758420 8 C 2.501603 3.587318 3.188893 2.593748 3.518983 9 H 2.218702 2.863333 2.578076 3.071659 3.146292 10 H 3.483157 4.458024 4.100091 3.664943 4.315204 11 H 2.732779 3.873578 3.461324 2.373243 3.730664 12 C 2.543894 1.518723 2.757446 2.782167 2.144410 13 C 3.574064 2.501134 3.496297 3.972651 3.198285 14 H 2.874823 2.218689 3.164749 2.689345 2.568295 15 H 4.446701 3.482757 4.295765 4.685061 4.107639 16 H 3.852109 2.732128 3.692801 4.489034 3.476995 6 7 8 9 10 6 H 0.000000 7 C 2.783570 0.000000 8 C 3.985453 1.314417 0.000000 9 H 2.677667 1.074106 2.067255 0.000000 10 H 4.696799 2.084673 1.073017 2.402022 0.000000 11 H 4.508304 2.080081 1.072459 3.029155 1.836550 12 C 2.125602 3.891526 4.874219 4.281430 5.832587 13 C 2.593728 4.865221 5.978170 5.046550 6.889696 14 H 3.071680 4.289271 5.061478 4.887851 6.082758 15 H 3.664949 5.824568 6.889041 6.070112 7.841620 16 H 2.373120 4.934245 6.153393 4.882813 6.965882 11 12 13 14 15 11 H 0.000000 12 C 4.950050 0.000000 13 C 6.158721 1.314403 0.000000 14 H 4.905196 1.074093 2.067339 0.000000 15 H 6.969754 2.084666 1.073011 2.402181 0.000000 16 H 6.508084 2.080063 1.072473 3.029207 1.836563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558177 -0.234349 -0.478898 2 6 0 -0.561809 0.235924 0.491221 3 1 0 0.251422 -0.009156 -1.494497 4 1 0 0.693667 -1.304608 -0.390560 5 1 0 -0.255201 0.010975 1.506919 6 1 0 -0.697686 1.306122 0.402636 7 6 0 1.884020 0.443732 -0.179894 8 6 0 2.981249 -0.204336 0.142265 9 1 0 1.896765 1.516801 -0.225330 10 1 0 3.893550 0.316852 0.360057 11 1 0 2.992701 -1.275309 0.197546 12 6 0 -1.886873 -0.443017 0.191612 13 6 0 -2.975179 0.202209 -0.164661 14 1 0 -1.906203 -1.514454 0.264584 15 1 0 -3.886692 -0.319691 -0.384014 16 1 0 -2.979833 1.271490 -0.247212 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3221829 1.3476884 1.3258459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6330676931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691901867 A.U. after 11 cycles Convg = 0.2083D-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 -0.005931663 -0.002253234 -0.003437338 2 6 0.005882059 0.002082507 0.003518229 3 1 0.000774317 0.000578577 0.000282880 4 1 0.002889346 0.000836262 0.000703694 5 1 -0.000776922 -0.000592933 -0.000350618 6 1 -0.002883292 -0.000747781 -0.000707069 7 6 0.006272139 -0.000784366 0.000339885 8 6 -0.000373766 -0.000573667 -0.001642075 9 1 0.000887513 0.000411532 -0.002411474 10 1 -0.000389295 0.000441831 0.002215134 11 1 -0.002187647 -0.000148915 0.002340449 12 6 -0.006261242 0.000839957 -0.000318918 13 6 0.000419305 0.000459548 0.001650588 14 1 -0.000897719 -0.000387836 0.002385613 15 1 0.000395764 -0.000387559 -0.002235658 16 1 0.002181102 0.000226078 -0.002333323 ------------------------------------------------------------------- Cartesian Forces: Max 0.006272139 RMS 0.002306117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004204599 RMS 0.001714616 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.82D-03 DEPred=-7.72D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9856D-01 Trust test= 1.01D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.04080 Eigenvalues --- 0.04085 0.05296 0.05344 0.09040 0.09060 Eigenvalues --- 0.12648 0.12795 0.14608 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20851 0.21994 Eigenvalues --- 0.22000 0.22813 0.27658 0.28519 0.28873 Eigenvalues --- 0.36681 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37428 Eigenvalues --- 0.53930 0.61142 RFO step: Lambda=-1.15055901D-03 EMin= 2.36820812D-03 Quartic linear search produced a step of 0.04687. Iteration 1 RMS(Cart)= 0.03364683 RMS(Int)= 0.00054853 Iteration 2 RMS(Cart)= 0.00065736 RMS(Int)= 0.00003874 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93769 -0.00273 0.00129 -0.00957 -0.00828 2.92941 R2 2.04951 0.00060 0.00129 0.00213 0.00342 2.05292 R3 2.04546 0.00140 0.00110 0.00431 0.00541 2.05087 R4 2.87030 -0.00420 -0.00187 -0.01596 -0.01783 2.85247 R5 2.04951 0.00058 0.00129 0.00208 0.00337 2.05287 R6 2.04548 0.00140 0.00110 0.00430 0.00540 2.05088 R7 2.86997 -0.00415 -0.00188 -0.01577 -0.01766 2.85231 R8 2.48389 0.00412 -0.00361 0.00662 0.00300 2.48689 R9 2.02977 0.00188 0.00036 0.00539 0.00576 2.03552 R10 2.02771 0.00006 0.00027 0.00027 0.00054 2.02825 R11 2.02665 0.00143 0.00022 0.00407 0.00429 2.03095 R12 2.48386 0.00416 -0.00361 0.00669 0.00307 2.48693 R13 2.02974 0.00187 0.00036 0.00535 0.00571 2.03546 R14 2.02770 0.00007 0.00027 0.00029 0.00056 2.02825 R15 2.02668 0.00142 0.00022 0.00406 0.00428 2.03096 A1 1.89419 0.00071 -0.00077 -0.00179 -0.00259 1.89160 A2 1.91598 -0.00072 0.00025 -0.00716 -0.00693 1.90905 A3 1.95086 -0.00206 0.00189 -0.00704 -0.00516 1.94571 A4 1.89350 -0.00092 -0.00080 -0.01146 -0.01236 1.88114 A5 1.91616 0.00051 0.00026 0.00216 0.00240 1.91855 A6 1.89240 0.00249 -0.00085 0.02495 0.02409 1.91649 A7 1.89443 0.00072 -0.00076 -0.00173 -0.00252 1.89191 A8 1.91608 -0.00073 0.00026 -0.00734 -0.00711 1.90897 A9 1.95006 -0.00207 0.00185 -0.00714 -0.00529 1.94477 A10 1.89357 -0.00092 -0.00080 -0.01135 -0.01225 1.88132 A11 1.91632 0.00052 0.00027 0.00236 0.00261 1.91892 A12 1.89265 0.00249 -0.00084 0.02488 0.02402 1.91668 A13 2.16133 0.00282 0.00314 0.01432 0.01741 2.17874 A14 2.03536 -0.00317 -0.00277 -0.01874 -0.02155 2.01380 A15 2.08637 0.00035 -0.00038 0.00470 0.00428 2.09064 A16 2.11765 0.00112 0.00109 0.00750 0.00858 2.12622 A17 2.11053 0.00235 0.00076 0.01544 0.01618 2.12672 A18 2.05500 -0.00347 -0.00185 -0.02293 -0.02479 2.03021 A19 2.16088 0.00286 0.00312 0.01451 0.01757 2.17845 A20 2.03559 -0.00319 -0.00276 -0.01884 -0.02164 2.01395 A21 2.08655 0.00033 -0.00037 0.00465 0.00424 2.09078 A22 2.11766 0.00113 0.00109 0.00759 0.00867 2.12633 A23 2.11050 0.00234 0.00075 0.01538 0.01612 2.12662 A24 2.05502 -0.00347 -0.00185 -0.02295 -0.02481 2.03020 D1 -3.14144 0.00001 0.00001 0.00080 0.00081 -3.14062 D2 -1.07431 -0.00110 -0.00127 -0.01817 -0.01940 -1.09371 D3 1.02616 0.00018 -0.00099 0.00354 0.00257 1.02872 D4 1.07491 0.00112 0.00130 0.01983 0.02109 1.09600 D5 -3.14115 0.00001 0.00002 0.00086 0.00088 -3.14027 D6 -1.04069 0.00130 0.00031 0.02256 0.02285 -1.01784 D7 -1.02569 -0.00018 0.00101 -0.00216 -0.00117 -1.02686 D8 1.04144 -0.00129 -0.00027 -0.02113 -0.02138 1.02005 D9 -3.14128 0.00000 0.00001 0.00057 0.00058 -3.14070 D10 2.10244 -0.00026 -0.00110 -0.04802 -0.04917 2.05327 D11 -1.02145 -0.00049 -0.00027 -0.06653 -0.06676 -1.08821 D12 -2.07778 -0.00036 -0.00070 -0.05341 -0.05417 -2.13194 D13 1.08152 -0.00059 0.00013 -0.07192 -0.07176 1.00976 D14 -0.01189 0.00028 -0.00204 -0.05132 -0.05338 -0.06527 D15 -3.13577 0.00005 -0.00121 -0.06983 -0.07098 3.07644 D16 -2.07053 0.00020 0.00099 0.03116 0.03220 -2.03833 D17 1.05114 0.00044 0.00005 0.05027 0.05028 1.10142 D18 2.10981 0.00030 0.00059 0.03640 0.03705 2.14686 D19 -1.05171 0.00054 -0.00034 0.05551 0.05514 -0.99657 D20 0.04359 -0.00036 0.00191 0.03409 0.03603 0.07962 D21 -3.11793 -0.00012 0.00098 0.05320 0.05411 -3.06382 D22 -3.12532 -0.00043 0.00076 -0.02187 -0.02117 3.13669 D23 0.01454 -0.00016 0.00068 -0.01170 -0.01108 0.00346 D24 -0.00193 -0.00022 -0.00009 -0.00306 -0.00309 -0.00502 D25 3.13794 0.00005 -0.00017 0.00711 0.00700 -3.13825 D26 3.12243 0.00044 -0.00090 0.02271 0.02188 -3.13888 D27 -0.01742 0.00016 -0.00082 0.01188 0.01113 -0.00629 D28 0.00131 0.00024 0.00006 0.00332 0.00332 0.00463 D29 -3.13854 -0.00005 0.00014 -0.00751 -0.00743 3.13722 Item Value Threshold Converged? Maximum Force 0.004205 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.107602 0.001800 NO RMS Displacement 0.033700 0.001200 NO Predicted change in Energy=-6.297836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621750 0.727192 0.517554 2 6 0 0.091423 -0.505579 -0.094581 3 1 0 -0.279377 1.615705 -0.005419 4 1 0 -0.337979 0.826410 1.560364 5 1 0 -0.251488 -1.394362 0.427527 6 1 0 -0.191355 -0.603946 -1.137743 7 6 0 -2.122434 0.610109 0.404757 8 6 0 -2.951055 0.556362 1.425722 9 1 0 -2.508208 0.570080 -0.600148 10 1 0 -4.012737 0.477444 1.289413 11 1 0 -2.602704 0.596669 2.441631 12 6 0 1.591836 -0.387824 0.019968 13 6 0 2.420056 -0.317220 -1.000325 14 1 0 1.977583 -0.360798 1.025279 15 1 0 3.481520 -0.236686 -0.863243 16 1 0 2.071556 -0.345216 -2.016604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550177 0.000000 3 H 1.086359 2.155293 0.000000 4 H 1.085275 2.167354 1.754451 0.000000 5 H 2.155502 1.086333 3.041171 2.494520 0.000000 6 H 2.167297 1.085277 2.493342 3.057319 1.754550 7 C 1.509464 2.528885 2.139235 2.136935 2.742054 8 C 2.505916 3.563104 3.210644 2.630441 3.476979 9 H 2.198332 2.858447 2.532730 3.073013 3.163532 10 H 3.486679 4.441385 4.112202 3.701221 4.288765 11 H 2.764650 3.860783 3.524818 2.440982 3.680902 12 C 2.528006 1.509380 2.741570 2.751611 2.139408 13 C 3.556310 2.505671 3.465975 3.933418 3.214987 14 H 2.863222 2.198329 3.172188 2.656616 2.528699 15 H 4.435368 3.486532 4.279201 4.646786 4.116024 16 H 3.850443 2.764202 3.662917 4.469145 3.531432 6 7 8 9 10 6 H 0.000000 7 C 2.753598 0.000000 8 C 3.941271 1.316006 0.000000 9 H 2.652387 1.077152 2.073753 0.000000 10 H 4.654402 2.091283 1.073302 2.417153 0.000000 11 H 4.479733 2.092773 1.074730 3.043363 1.824833 12 C 2.137001 3.865195 4.848246 4.255876 5.811318 13 C 2.630696 4.844421 5.957994 5.023468 6.874243 14 H 3.072796 4.258855 5.029216 4.861159 6.054449 15 H 3.701384 5.807684 6.873596 6.049540 7.829930 16 H 2.441332 4.936110 6.155410 4.880405 6.973172 11 12 13 14 15 11 H 0.000000 12 C 4.942453 0.000000 13 C 6.157141 1.316029 0.000000 14 H 4.888950 1.077117 2.073826 0.000000 15 H 6.973842 2.091367 1.073305 2.417385 0.000000 16 H 6.527765 2.092743 1.074737 3.043374 1.824834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548990 -0.200244 -0.504810 2 6 0 -0.550957 0.201835 0.510817 3 1 0 0.227726 0.105318 -1.496575 4 1 0 0.657401 -1.280080 -0.509586 5 1 0 -0.229541 -0.102711 1.502817 6 1 0 -0.660239 1.281589 0.514559 7 6 0 1.872073 0.445166 -0.171074 8 6 0 2.969328 -0.209335 0.144415 9 1 0 1.881810 1.521789 -0.203387 10 1 0 3.887094 0.299698 0.369288 11 1 0 2.997849 -1.282966 0.183729 12 6 0 -1.873072 -0.445159 0.176695 13 6 0 -2.966498 0.207706 -0.155148 14 1 0 -1.885141 -1.521263 0.221796 15 1 0 -3.883494 -0.302080 -0.381468 16 1 0 -2.992645 1.280894 -0.206540 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1913534 1.3569637 1.3379282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9749461351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692488689 A.U. after 10 cycles Convg = 0.6681D-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 -0.000510093 0.000117853 0.000853220 2 6 0.000442498 -0.000140136 -0.000796068 3 1 -0.000286338 -0.000323981 0.000267153 4 1 0.000091996 0.000296479 -0.000357006 5 1 0.000293734 0.000313174 -0.000284797 6 1 -0.000088783 -0.000277110 0.000357896 7 6 0.000501736 0.001435473 -0.000422404 8 6 -0.000130555 -0.000000966 -0.000031657 9 1 -0.000206576 -0.000167584 0.000223793 10 1 -0.000039375 -0.000511211 0.000064975 11 1 -0.000011162 0.000061340 -0.000101453 12 6 -0.000442275 -0.001409178 0.000338805 13 6 0.000132648 -0.000097769 0.000055406 14 1 0.000207062 0.000228031 -0.000213689 15 1 0.000035065 0.000491397 -0.000053448 16 1 0.000010418 -0.000015811 0.000099274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435473 RMS 0.000419455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001189319 RMS 0.000256596 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.87D-04 DEPred=-6.30D-04 R= 9.32D-01 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 8.4853D-01 6.3058D-01 Trust test= 9.32D-01 RLast= 2.10D-01 DXMaxT set to 6.31D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01262 0.01333 Eigenvalues --- 0.02681 0.02682 0.02682 0.02771 0.04002 Eigenvalues --- 0.04083 0.05244 0.05367 0.08978 0.09086 Eigenvalues --- 0.12549 0.12631 0.14715 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16129 0.20665 0.21962 Eigenvalues --- 0.22000 0.22774 0.27387 0.28519 0.29459 Eigenvalues --- 0.37016 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37273 0.37458 Eigenvalues --- 0.53930 0.61073 RFO step: Lambda=-1.15856317D-04 EMin= 2.36536982D-03 Quartic linear search produced a step of -0.02073. Iteration 1 RMS(Cart)= 0.01910941 RMS(Int)= 0.00016541 Iteration 2 RMS(Cart)= 0.00029207 RMS(Int)= 0.00003406 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92941 0.00119 0.00017 0.00318 0.00335 2.93276 R2 2.05292 -0.00048 -0.00007 -0.00102 -0.00109 2.05183 R3 2.05087 -0.00029 -0.00011 -0.00030 -0.00042 2.05046 R4 2.85247 -0.00016 0.00037 -0.00219 -0.00182 2.85065 R5 2.05287 -0.00049 -0.00007 -0.00103 -0.00110 2.05177 R6 2.05088 -0.00030 -0.00011 -0.00032 -0.00043 2.05045 R7 2.85231 -0.00010 0.00037 -0.00199 -0.00162 2.85069 R8 2.48689 0.00008 -0.00006 0.00069 0.00063 2.48752 R9 2.03552 -0.00013 -0.00012 0.00021 0.00009 2.03561 R10 2.02825 0.00007 -0.00001 0.00022 0.00020 2.02845 R11 2.03095 -0.00010 -0.00009 0.00016 0.00007 2.03101 R12 2.48693 0.00005 -0.00006 0.00065 0.00058 2.48752 R13 2.03546 -0.00012 -0.00012 0.00023 0.00011 2.03557 R14 2.02825 0.00006 -0.00001 0.00021 0.00020 2.02845 R15 2.03096 -0.00010 -0.00009 0.00016 0.00007 2.03103 A1 1.89160 0.00012 0.00005 0.00003 0.00008 1.89168 A2 1.90905 0.00002 0.00014 0.00069 0.00083 1.90987 A3 1.94571 0.00003 0.00011 -0.00006 0.00005 1.94575 A4 1.88114 -0.00012 0.00026 -0.00317 -0.00291 1.87823 A5 1.91855 -0.00020 -0.00005 -0.00233 -0.00237 1.91618 A6 1.91649 0.00013 -0.00050 0.00467 0.00417 1.92065 A7 1.89191 0.00009 0.00005 -0.00009 -0.00004 1.89187 A8 1.90897 0.00001 0.00015 0.00069 0.00083 1.90980 A9 1.94477 0.00011 0.00011 0.00032 0.00043 1.94519 A10 1.88132 -0.00011 0.00025 -0.00322 -0.00296 1.87836 A11 1.91892 -0.00022 -0.00005 -0.00241 -0.00247 1.91646 A12 1.91668 0.00010 -0.00050 0.00454 0.00404 1.92072 A13 2.17874 0.00003 -0.00036 0.00165 0.00117 2.17991 A14 2.01380 0.00027 0.00045 -0.00026 0.00007 2.01387 A15 2.09064 -0.00030 -0.00009 -0.00139 -0.00160 2.08905 A16 2.12622 0.00011 -0.00018 0.00151 0.00131 2.12753 A17 2.12672 -0.00008 -0.00034 0.00108 0.00072 2.12744 A18 2.03021 -0.00003 0.00051 -0.00250 -0.00201 2.02821 A19 2.17845 0.00006 -0.00036 0.00178 0.00131 2.17976 A20 2.01395 0.00026 0.00045 -0.00033 0.00001 2.01396 A21 2.09078 -0.00032 -0.00009 -0.00149 -0.00168 2.08910 A22 2.12633 0.00011 -0.00018 0.00147 0.00126 2.12759 A23 2.12662 -0.00008 -0.00033 0.00112 0.00076 2.12738 A24 2.03020 -0.00003 0.00051 -0.00249 -0.00200 2.02820 D1 -3.14062 0.00000 -0.00002 -0.00042 -0.00044 -3.14106 D2 -1.09371 -0.00007 0.00040 -0.00394 -0.00354 -1.09725 D3 1.02872 0.00014 -0.00005 0.00244 0.00239 1.03111 D4 1.09600 0.00006 -0.00044 0.00298 0.00254 1.09854 D5 -3.14027 -0.00001 -0.00002 -0.00055 -0.00057 -3.14084 D6 -1.01784 0.00020 -0.00047 0.00583 0.00536 -1.01248 D7 -1.02686 -0.00014 0.00002 -0.00333 -0.00330 -1.03016 D8 1.02005 -0.00021 0.00044 -0.00685 -0.00641 1.01364 D9 -3.14070 0.00000 -0.00001 -0.00047 -0.00048 -3.14118 D10 2.05327 -0.00024 0.00102 -0.04713 -0.04611 2.00716 D11 -1.08821 0.00015 0.00138 -0.01883 -0.01744 -1.10565 D12 -2.13194 -0.00019 0.00112 -0.04868 -0.04756 -2.17950 D13 1.00976 0.00020 0.00149 -0.02038 -0.01889 0.99087 D14 -0.06527 -0.00037 0.00111 -0.05114 -0.05004 -0.11530 D15 3.07644 0.00002 0.00147 -0.02283 -0.02136 3.05507 D16 -2.03833 0.00020 -0.00067 0.03413 0.03346 -2.00487 D17 1.10142 -0.00018 -0.00104 0.00698 0.00594 1.10736 D18 2.14686 0.00015 -0.00077 0.03564 0.03487 2.18173 D19 -0.99657 -0.00023 -0.00114 0.00849 0.00735 -0.98923 D20 0.07962 0.00035 -0.00075 0.03829 0.03755 0.11716 D21 -3.06382 -0.00002 -0.00112 0.01115 0.01002 -3.05379 D22 3.13669 0.00064 0.00044 0.02942 0.02985 -3.11664 D23 0.00346 0.00026 0.00023 0.01649 0.01671 0.02017 D24 -0.00502 0.00023 0.00006 -0.00004 0.00003 -0.00499 D25 -3.13825 -0.00015 -0.00015 -0.01297 -0.01311 3.13183 D26 -3.13888 -0.00062 -0.00045 -0.02812 -0.02856 3.11574 D27 -0.00629 -0.00021 -0.00023 -0.01443 -0.01465 -0.02094 D28 0.00463 -0.00022 -0.00007 0.00014 0.00006 0.00469 D29 3.13722 0.00018 0.00015 0.01383 0.01397 -3.13199 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.056896 0.001800 NO RMS Displacement 0.019171 0.001200 NO Predicted change in Energy=-5.902525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616727 0.737391 0.510805 2 6 0 0.086051 -0.510408 -0.087230 3 1 0 -0.269367 1.615674 -0.024808 4 1 0 -0.327374 0.850999 1.550379 5 1 0 -0.261589 -1.388842 0.447890 6 1 0 -0.202751 -0.623510 -1.127008 7 6 0 -2.117495 0.632206 0.400340 8 6 0 -2.943811 0.548490 1.421583 9 1 0 -2.505520 0.600188 -0.604036 10 1 0 -4.004396 0.452710 1.286691 11 1 0 -2.594420 0.567817 2.437790 12 6 0 1.586741 -0.404729 0.024128 13 6 0 2.413284 -0.318107 -0.996690 14 1 0 1.974368 -0.374399 1.028684 15 1 0 3.473715 -0.221294 -0.861337 16 1 0 2.064177 -0.335848 -2.013029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551949 0.000000 3 H 1.085781 2.156488 0.000000 4 H 1.085055 2.169358 1.751943 0.000000 5 H 2.156606 1.085750 3.041483 2.497338 0.000000 6 H 2.169300 1.085051 2.496643 3.059102 1.751999 7 C 1.508500 2.529606 2.136243 2.138923 2.744319 8 C 2.506097 3.546526 3.222356 2.637014 3.449008 9 H 2.197553 2.866488 2.523311 3.073879 3.177738 10 H 3.487025 4.421200 4.125888 3.707918 4.254821 11 H 2.766459 3.837085 3.545174 2.450956 3.637351 12 C 2.529142 1.508522 2.744004 2.751387 2.136440 13 C 3.545079 2.506015 3.446836 3.919895 3.223078 14 H 2.866714 2.197614 3.178771 2.659282 2.523078 15 H 4.419680 3.486990 4.252634 4.627577 4.126711 16 H 3.835209 2.766253 3.634129 4.452640 3.545999 6 7 8 9 10 6 H 0.000000 7 C 2.752428 0.000000 8 C 3.922030 1.316337 0.000000 9 H 2.659640 1.077201 2.073139 0.000000 10 H 4.629978 2.092422 1.073410 2.417277 0.000000 11 H 4.455011 2.093514 1.074766 3.043297 1.823817 12 C 2.138985 3.864988 4.836053 4.260405 5.795694 13 C 2.637023 4.835571 5.941171 5.019171 6.855261 14 H 3.073909 4.260448 5.019421 4.866724 6.041217 15 H 3.707932 5.794991 6.854848 6.040885 7.809638 16 H 2.450866 4.924212 6.136658 4.872736 6.952521 11 12 13 14 15 11 H 0.000000 12 C 4.924806 0.000000 13 C 6.136580 1.316338 0.000000 14 H 4.873108 1.077176 2.073151 0.000000 15 H 6.951921 2.092456 1.073409 2.417367 0.000000 16 H 6.506069 2.093490 1.074773 3.043283 1.823819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544484 0.176719 -0.522850 2 6 0 0.544969 -0.177447 0.524148 3 1 0 -0.214026 -0.178089 -1.494358 4 1 0 -0.648339 1.255002 -0.585003 5 1 0 0.214447 0.176796 1.495807 6 1 0 0.649303 -1.255716 0.585692 7 6 0 -1.870946 -0.451233 -0.173924 8 6 0 -2.959297 0.216417 0.146201 9 1 0 -1.885628 -1.528331 -0.171600 10 1 0 -3.873497 -0.281264 0.408424 11 1 0 -2.981757 1.290800 0.164042 12 6 0 1.870963 0.451329 0.174836 13 6 0 2.958820 -0.215755 -0.148137 14 1 0 1.885544 1.528407 0.174252 15 1 0 3.872525 0.282335 -0.411303 16 1 0 2.981281 -1.290116 -0.167595 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9497609 1.3621648 1.3448600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0605677049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692513626 A.U. after 12 cycles Convg = 0.4931D-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 0.000359585 0.001316573 0.000388592 2 6 -0.000366791 -0.001275289 -0.000369079 3 1 0.000281926 -0.000156711 -0.000041313 4 1 -0.000199350 -0.000107455 -0.000109662 5 1 -0.000275853 0.000144922 0.000050906 6 1 0.000201792 0.000095347 0.000110264 7 6 -0.000254827 -0.001430491 -0.000027003 8 6 0.000134165 -0.000443134 0.000006922 9 1 -0.000139220 0.000468977 0.000209237 10 1 0.000001055 0.000332950 -0.000158160 11 1 0.000149108 0.000272824 -0.000139047 12 6 0.000245827 0.001417609 -0.000017438 13 6 -0.000131824 0.000442091 -0.000008892 14 1 0.000138364 -0.000461687 -0.000196936 15 1 0.000001470 -0.000354206 0.000160501 16 1 -0.000145427 -0.000262319 0.000141107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430491 RMS 0.000454567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000550336 RMS 0.000223411 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.49D-05 DEPred=-5.90D-05 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.21D-01 DXMaxT set to 6.31D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00237 0.01262 0.01730 Eigenvalues --- 0.02611 0.02681 0.02682 0.03479 0.04073 Eigenvalues --- 0.04349 0.05302 0.05364 0.08986 0.09131 Eigenvalues --- 0.12637 0.13108 0.14845 0.15996 0.16000 Eigenvalues --- 0.16000 0.16011 0.16110 0.20336 0.21956 Eigenvalues --- 0.22001 0.23308 0.27295 0.28519 0.29413 Eigenvalues --- 0.36980 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37258 0.37376 Eigenvalues --- 0.53930 0.60935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04784699D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63671 0.36329 Iteration 1 RMS(Cart)= 0.00503890 RMS(Int)= 0.00002464 Iteration 2 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93276 0.00010 -0.00122 0.00218 0.00096 2.93372 R2 2.05183 -0.00002 0.00040 -0.00063 -0.00023 2.05159 R3 2.05046 -0.00017 0.00015 -0.00060 -0.00045 2.05001 R4 2.85065 0.00017 0.00066 -0.00017 0.00049 2.85114 R5 2.05177 0.00000 0.00040 -0.00061 -0.00021 2.05156 R6 2.05045 -0.00017 0.00016 -0.00060 -0.00045 2.05000 R7 2.85069 0.00017 0.00059 -0.00008 0.00051 2.85120 R8 2.48752 -0.00041 -0.00023 -0.00034 -0.00056 2.48695 R9 2.03561 -0.00016 -0.00003 -0.00035 -0.00038 2.03523 R10 2.02845 -0.00001 -0.00007 0.00008 0.00001 2.02846 R11 2.03101 -0.00008 -0.00002 -0.00020 -0.00022 2.03079 R12 2.48752 -0.00041 -0.00021 -0.00036 -0.00057 2.48695 R13 2.03557 -0.00015 -0.00004 -0.00032 -0.00036 2.03521 R14 2.02845 -0.00001 -0.00007 0.00008 0.00001 2.02845 R15 2.03103 -0.00008 -0.00002 -0.00020 -0.00023 2.03080 A1 1.89168 -0.00006 -0.00003 -0.00024 -0.00027 1.89142 A2 1.90987 0.00020 -0.00030 0.00048 0.00018 1.91005 A3 1.94575 -0.00055 -0.00002 -0.00161 -0.00162 1.94413 A4 1.87823 -0.00002 0.00106 -0.00043 0.00062 1.87885 A5 1.91618 0.00044 0.00086 0.00126 0.00213 1.91830 A6 1.92065 0.00001 -0.00151 0.00056 -0.00095 1.91970 A7 1.89187 -0.00009 0.00001 -0.00037 -0.00036 1.89151 A8 1.90980 0.00019 -0.00030 0.00053 0.00023 1.91003 A9 1.94519 -0.00047 -0.00015 -0.00117 -0.00132 1.94387 A10 1.87836 -0.00001 0.00108 -0.00052 0.00055 1.87892 A11 1.91646 0.00042 0.00090 0.00109 0.00198 1.91844 A12 1.92072 -0.00002 -0.00147 0.00045 -0.00101 1.91970 A13 2.17991 -0.00024 -0.00043 -0.00036 -0.00076 2.17915 A14 2.01387 0.00030 -0.00003 0.00157 0.00157 2.01544 A15 2.08905 -0.00005 0.00058 -0.00118 -0.00058 2.08847 A16 2.12753 -0.00008 -0.00048 0.00019 -0.00029 2.12724 A17 2.12744 -0.00017 -0.00026 -0.00068 -0.00094 2.12649 A18 2.02821 0.00025 0.00073 0.00051 0.00124 2.02944 A19 2.17976 -0.00022 -0.00047 -0.00022 -0.00067 2.17908 A20 2.01396 0.00028 0.00000 0.00150 0.00151 2.01548 A21 2.08910 -0.00006 0.00061 -0.00123 -0.00060 2.08850 A22 2.12759 -0.00009 -0.00046 0.00013 -0.00033 2.12726 A23 2.12738 -0.00017 -0.00028 -0.00063 -0.00091 2.12647 A24 2.02820 0.00025 0.00073 0.00051 0.00124 2.02944 D1 -3.14106 0.00000 0.00016 -0.00060 -0.00044 -3.14150 D2 -1.09725 0.00005 0.00129 -0.00114 0.00015 -1.09710 D3 1.03111 -0.00016 -0.00087 -0.00097 -0.00184 1.02927 D4 1.09854 -0.00005 -0.00092 -0.00021 -0.00113 1.09740 D5 -3.14084 -0.00001 0.00021 -0.00075 -0.00054 -3.14138 D6 -1.01248 -0.00022 -0.00195 -0.00058 -0.00253 -1.01501 D7 -1.03016 0.00017 0.00120 -0.00019 0.00102 -1.02915 D8 1.01364 0.00021 0.00233 -0.00072 0.00160 1.01525 D9 -3.14118 0.00000 0.00017 -0.00056 -0.00039 -3.14157 D10 2.00716 0.00015 0.01675 -0.02276 -0.00601 2.00115 D11 -1.10565 -0.00018 0.00634 -0.02405 -0.01772 -1.12337 D12 -2.17950 0.00001 0.01728 -0.02326 -0.00597 -2.18548 D13 0.99087 -0.00032 0.00686 -0.02454 -0.01769 0.97319 D14 -0.11530 0.00026 0.01818 -0.02268 -0.00449 -0.11980 D15 3.05507 -0.00007 0.00776 -0.02397 -0.01621 3.03886 D16 -2.00487 -0.00016 -0.01216 0.01554 0.00337 -2.00149 D17 1.10736 0.00018 -0.00216 0.01782 0.01567 1.12303 D18 2.18173 -0.00003 -0.01267 0.01604 0.00336 2.18509 D19 -0.98923 0.00032 -0.00267 0.01832 0.01566 -0.97357 D20 0.11716 -0.00025 -0.01364 0.01574 0.00209 0.11926 D21 -3.05379 0.00009 -0.00364 0.01803 0.01439 -3.03940 D22 -3.11664 -0.00046 -0.01085 0.00067 -0.01017 -3.12681 D23 0.02017 0.00005 -0.00607 0.00547 -0.00059 0.01958 D24 -0.00499 -0.00011 -0.00001 0.00205 0.00203 -0.00296 D25 3.13183 0.00040 0.00476 0.00685 0.01161 -3.13975 D26 3.11574 0.00048 0.01038 0.00061 0.01098 3.12672 D27 -0.02094 -0.00003 0.00532 -0.00399 0.00133 -0.01962 D28 0.00469 0.00012 -0.00002 -0.00181 -0.00183 0.00286 D29 -3.13199 -0.00039 -0.00508 -0.00641 -0.01148 3.13971 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.019222 0.001800 NO RMS Displacement 0.005042 0.001200 NO Predicted change in Energy=-2.129101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617060 0.739304 0.508779 2 6 0 0.086389 -0.510951 -0.084644 3 1 0 -0.269418 1.615441 -0.029905 4 1 0 -0.328947 0.856393 1.548064 5 1 0 -0.261257 -1.387142 0.453908 6 1 0 -0.201567 -0.627901 -1.123983 7 6 0 -2.117856 0.630430 0.398699 8 6 0 -2.942587 0.542934 1.420521 9 1 0 -2.508516 0.610360 -0.604748 10 1 0 -4.003870 0.453867 1.286500 11 1 0 -2.591111 0.561061 2.435906 12 6 0 1.587175 -0.401740 0.025646 13 6 0 2.411987 -0.314430 -0.996125 14 1 0 1.977696 -0.381252 1.029126 15 1 0 3.473234 -0.225022 -0.862057 16 1 0 2.060594 -0.333013 -2.011535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552459 0.000000 3 H 1.085657 2.156649 0.000000 4 H 1.084818 2.169762 1.752050 0.000000 5 H 2.156706 1.085637 3.041323 2.497040 0.000000 6 H 2.169746 1.084814 2.496836 3.059279 1.752071 7 C 1.508760 2.528847 2.137912 2.138292 2.742372 8 C 2.505576 3.542724 3.224878 2.635458 3.442247 9 H 2.198675 2.874261 2.520752 3.073377 3.187623 10 H 3.486661 4.420535 4.126537 3.706144 4.253196 11 H 2.764501 3.830325 3.547140 2.448034 3.626573 12 C 2.528646 1.508791 2.742087 2.751759 2.138020 13 C 3.542629 2.505559 3.442079 3.918729 3.224832 14 H 2.873877 2.198715 3.187138 2.668645 2.521032 15 H 4.420364 3.486667 4.252907 4.629764 4.126586 16 H 3.830363 2.764427 3.626608 4.449195 3.546913 6 7 8 9 10 6 H 0.000000 7 C 2.752112 0.000000 8 C 3.918998 1.316039 0.000000 9 H 2.669253 1.076997 2.072360 0.000000 10 H 4.630136 2.091989 1.073413 2.416069 0.000000 11 H 4.449311 2.092606 1.074650 3.042175 1.824422 12 C 2.138316 3.864168 4.832890 4.265727 5.794963 13 C 2.635389 4.832987 5.936894 5.021928 6.853019 14 H 3.073419 4.265499 5.021603 4.876365 6.045064 15 H 3.706086 5.794962 6.852932 6.045279 7.809242 16 H 2.447872 4.919034 6.130099 4.872963 6.947945 11 12 13 14 15 11 H 0.000000 12 C 4.918782 0.000000 13 C 6.129952 1.316037 0.000000 14 H 4.872472 1.076986 2.072370 0.000000 15 H 6.947717 2.092000 1.073412 2.416115 0.000000 16 H 6.497497 2.092595 1.074653 3.042173 1.824421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543946 0.169395 -0.527084 2 6 0 0.544006 -0.169546 0.527244 3 1 0 -0.211187 -0.198858 -1.492647 4 1 0 -0.648880 1.246372 -0.604156 5 1 0 0.211298 0.198580 1.492851 6 1 0 0.649077 -1.246518 0.604148 7 6 0 -1.870477 -0.453775 -0.168849 8 6 0 -2.956732 0.218881 0.146657 9 1 0 -1.890786 -1.530577 -0.166124 10 1 0 -3.873642 -0.274749 0.407081 11 1 0 -2.976194 1.293332 0.153655 12 6 0 1.870394 0.453824 0.168698 13 6 0 2.956741 -0.218761 -0.146635 14 1 0 1.890483 1.530618 0.165590 15 1 0 3.873537 0.274908 -0.407384 16 1 0 2.976376 -1.293214 -0.153202 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9151239 1.3634827 1.3462962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0903658934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692534218 A.U. after 9 cycles Convg = 0.8960D-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 0.000016858 0.000388270 0.000131303 2 6 -0.000009113 -0.000348314 -0.000126228 3 1 0.000062282 -0.000094244 -0.000048383 4 1 -0.000038384 -0.000121732 0.000001322 5 1 -0.000059967 0.000086455 0.000057686 6 1 0.000037895 0.000113537 -0.000001812 7 6 -0.000055388 -0.000047978 -0.000220385 8 6 -0.000089238 0.000092152 0.000190997 9 1 0.000007587 -0.000062000 0.000028008 10 1 0.000033484 -0.000017459 -0.000049621 11 1 0.000054234 -0.000062018 -0.000001753 12 6 0.000040025 0.000019017 0.000198619 13 6 0.000091240 -0.000086398 -0.000193524 14 1 -0.000006988 0.000062986 -0.000021291 15 1 -0.000032281 0.000014453 0.000051254 16 1 -0.000052245 0.000063273 0.000003810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388270 RMS 0.000111592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000141920 RMS 0.000055766 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.06D-05 DEPred=-2.13D-05 R= 9.67D-01 SS= 1.41D+00 RLast= 4.75D-02 DXNew= 1.0605D+00 1.4238D-01 Trust test= 9.67D-01 RLast= 4.75D-02 DXMaxT set to 6.31D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00237 0.01260 0.01753 Eigenvalues --- 0.02679 0.02681 0.02738 0.03884 0.04083 Eigenvalues --- 0.04324 0.05328 0.05366 0.08866 0.08971 Eigenvalues --- 0.12627 0.12823 0.14799 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16065 0.20833 0.21890 Eigenvalues --- 0.21998 0.22323 0.27416 0.28519 0.29244 Eigenvalues --- 0.36776 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37252 0.37367 Eigenvalues --- 0.53930 0.61954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.24950922D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91059 0.05123 0.03819 Iteration 1 RMS(Cart)= 0.00092151 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93372 0.00008 -0.00021 0.00050 0.00028 2.93401 R2 2.05159 -0.00003 0.00006 -0.00018 -0.00011 2.05148 R3 2.05001 -0.00002 0.00006 -0.00017 -0.00011 2.04990 R4 2.85114 0.00006 0.00003 0.00029 0.00031 2.85146 R5 2.05156 -0.00002 0.00006 -0.00015 -0.00009 2.05147 R6 2.05000 -0.00002 0.00006 -0.00016 -0.00011 2.04989 R7 2.85120 0.00005 0.00002 0.00026 0.00027 2.85148 R8 2.48695 0.00011 0.00003 0.00016 0.00019 2.48714 R9 2.03523 -0.00003 0.00003 -0.00015 -0.00011 2.03511 R10 2.02846 -0.00003 -0.00001 -0.00006 -0.00007 2.02839 R11 2.03079 0.00002 0.00002 -0.00001 0.00001 2.03080 R12 2.48695 0.00011 0.00003 0.00016 0.00019 2.48714 R13 2.03521 -0.00002 0.00003 -0.00013 -0.00010 2.03511 R14 2.02845 -0.00002 -0.00001 -0.00006 -0.00007 2.02839 R15 2.03080 0.00001 0.00002 -0.00002 0.00000 2.03080 A1 1.89142 -0.00006 0.00002 -0.00045 -0.00043 1.89099 A2 1.91005 -0.00001 -0.00005 -0.00048 -0.00053 1.90952 A3 1.94413 -0.00009 0.00014 -0.00083 -0.00069 1.94345 A4 1.87885 0.00005 0.00006 0.00095 0.00101 1.87986 A5 1.91830 0.00011 -0.00010 0.00124 0.00114 1.91945 A6 1.91970 0.00000 -0.00007 -0.00038 -0.00045 1.91925 A7 1.89151 -0.00007 0.00003 -0.00053 -0.00050 1.89101 A8 1.91003 -0.00002 -0.00005 -0.00044 -0.00049 1.90954 A9 1.94387 -0.00005 0.00010 -0.00057 -0.00047 1.94340 A10 1.87892 0.00005 0.00006 0.00089 0.00096 1.87987 A11 1.91844 0.00009 -0.00008 0.00110 0.00101 1.91945 A12 1.91970 -0.00001 -0.00006 -0.00040 -0.00046 1.91924 A13 2.17915 -0.00014 0.00002 -0.00076 -0.00073 2.17841 A14 2.01544 0.00008 -0.00014 0.00066 0.00052 2.01596 A15 2.08847 0.00006 0.00011 0.00009 0.00020 2.08867 A16 2.12724 -0.00004 -0.00002 -0.00027 -0.00029 2.12695 A17 2.12649 -0.00003 0.00006 -0.00033 -0.00027 2.12622 A18 2.02944 0.00007 -0.00003 0.00060 0.00056 2.03001 A19 2.17908 -0.00013 0.00001 -0.00069 -0.00068 2.17841 A20 2.01548 0.00007 -0.00014 0.00061 0.00048 2.01595 A21 2.08850 0.00006 0.00012 0.00006 0.00018 2.08869 A22 2.12726 -0.00004 -0.00002 -0.00029 -0.00031 2.12696 A23 2.12647 -0.00002 0.00005 -0.00030 -0.00025 2.12622 A24 2.02944 0.00007 -0.00003 0.00060 0.00057 2.03000 D1 -3.14150 0.00000 0.00006 -0.00018 -0.00012 3.14156 D2 -1.09710 0.00001 0.00012 0.00034 0.00047 -1.09664 D3 1.02927 -0.00004 0.00007 -0.00083 -0.00076 1.02851 D4 1.09740 -0.00002 0.00000 -0.00080 -0.00079 1.09661 D5 -3.14138 0.00000 0.00007 -0.00027 -0.00020 -3.14158 D6 -1.01501 -0.00006 0.00002 -0.00145 -0.00143 -1.01644 D7 -1.02915 0.00004 0.00004 0.00055 0.00059 -1.02856 D8 1.01525 0.00006 0.00010 0.00107 0.00117 1.01642 D9 -3.14157 0.00000 0.00005 -0.00010 -0.00005 3.14157 D10 2.00115 -0.00001 0.00230 -0.00258 -0.00028 2.00087 D11 -1.12337 0.00001 0.00225 -0.00167 0.00058 -1.12279 D12 -2.18548 -0.00007 0.00235 -0.00285 -0.00050 -2.18598 D13 0.97319 -0.00005 0.00230 -0.00195 0.00035 0.97354 D14 -0.11980 0.00006 0.00231 -0.00116 0.00115 -0.11865 D15 3.03886 0.00008 0.00227 -0.00026 0.00201 3.04087 D16 -2.00149 0.00001 -0.00158 0.00215 0.00057 -2.00093 D17 1.12303 -0.00001 -0.00163 0.00130 -0.00033 1.12270 D18 2.18509 0.00007 -0.00163 0.00246 0.00083 2.18592 D19 -0.97357 0.00004 -0.00168 0.00161 -0.00007 -0.97364 D20 0.11926 -0.00005 -0.00162 0.00094 -0.00068 0.11858 D21 -3.03940 -0.00007 -0.00167 0.00009 -0.00158 -3.04098 D22 -3.12681 0.00003 -0.00023 0.00095 0.00072 -3.12609 D23 0.01958 -0.00004 -0.00059 -0.00055 -0.00114 0.01844 D24 -0.00296 0.00001 -0.00018 0.00002 -0.00016 -0.00312 D25 -3.13975 -0.00007 -0.00054 -0.00149 -0.00202 3.14141 D26 3.12672 -0.00003 0.00011 -0.00074 -0.00063 3.12609 D27 -0.01962 0.00005 0.00044 0.00072 0.00116 -0.01846 D28 0.00286 0.00000 0.00016 0.00014 0.00030 0.00316 D29 3.13971 0.00007 0.00049 0.00160 0.00209 -3.14138 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002919 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-1.075240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616777 0.739736 0.508609 2 6 0 0.086133 -0.511236 -0.084336 3 1 0 -0.267873 1.615237 -0.030172 4 1 0 -0.329426 0.855830 1.548155 5 1 0 -0.262729 -1.386745 0.454448 6 1 0 -0.201199 -0.627341 -1.123883 7 6 0 -2.117688 0.630638 0.398047 8 6 0 -2.942051 0.543224 1.420301 9 1 0 -2.508458 0.609495 -0.605269 10 1 0 -4.003245 0.453327 1.286417 11 1 0 -2.589797 0.560606 2.435433 12 6 0 1.587048 -0.402064 0.026227 13 6 0 2.411404 -0.314681 -0.996036 14 1 0 1.977800 -0.380800 1.029545 15 1 0 3.472595 -0.224727 -0.862168 16 1 0 2.059147 -0.332160 -2.011165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552610 0.000000 3 H 1.085597 2.156419 0.000000 4 H 1.084760 2.169467 1.752599 0.000000 5 H 2.156433 1.085591 3.040852 2.495954 0.000000 6 H 2.169478 1.084757 2.495957 3.058762 1.752601 7 C 1.508927 2.528517 2.138836 2.138069 2.741147 8 C 2.505334 3.541993 3.225571 2.634365 3.440410 9 H 2.199123 2.873902 2.522394 3.073450 3.186106 10 H 3.486428 4.419543 4.127523 3.705059 4.250823 11 H 2.763611 3.828666 3.547223 2.446160 3.623772 12 C 2.528487 1.508936 2.741061 2.751624 2.138842 13 C 3.541982 2.505338 3.440349 3.918565 3.225556 14 H 2.873814 2.199124 3.185940 2.668614 2.522426 15 H 4.419523 3.486436 4.250740 4.629538 4.127519 16 H 3.828680 2.763607 3.623770 4.448073 3.547183 6 7 8 9 10 6 H 0.000000 7 C 2.751674 0.000000 8 C 3.918592 1.316138 0.000000 9 H 2.668738 1.076936 2.072518 0.000000 10 H 4.629572 2.091881 1.073377 2.416041 0.000000 11 H 4.448072 2.092543 1.074652 3.042183 1.824714 12 C 2.138067 3.863909 4.832158 4.265584 5.794061 13 C 2.634350 4.832160 5.935837 5.021139 6.851799 14 H 3.073446 4.265539 5.021100 4.876455 6.044390 15 H 3.705045 5.794053 6.851795 6.044412 7.807967 16 H 2.446133 4.917035 6.128069 4.870962 6.945763 11 12 13 14 15 11 H 0.000000 12 C 4.917016 0.000000 13 C 6.128060 1.316138 0.000000 14 H 4.870905 1.076934 2.072526 0.000000 15 H 6.945756 2.091885 1.073377 2.416060 0.000000 16 H 6.494763 2.092541 1.074652 3.042187 1.824712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543733 0.169122 -0.527615 2 6 0 0.543738 -0.169120 0.527655 3 1 0 -0.209735 -0.199296 -1.492619 4 1 0 -0.649202 1.246031 -0.604081 5 1 0 0.209779 0.199315 1.492660 6 1 0 0.649227 -1.246024 0.604128 7 6 0 -1.870186 -0.454283 -0.168799 8 6 0 -2.956200 0.219131 0.146330 9 1 0 -1.890501 -1.531019 -0.164459 10 1 0 -3.872931 -0.274168 0.407861 11 1 0 -2.974648 1.293602 0.153375 12 6 0 1.870180 0.454288 0.168765 13 6 0 2.956197 -0.219138 -0.146333 14 1 0 1.890455 1.531022 0.164310 15 1 0 3.872920 0.274147 -0.407920 16 1 0 2.974659 -1.293609 -0.153281 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9041592 1.3639545 1.3467401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0988772976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535219 A.U. after 8 cycles Convg = 0.1655D-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 -0.000065422 0.000106919 0.000053779 2 6 0.000072934 -0.000101681 -0.000054436 3 1 -0.000020069 -0.000021306 0.000007349 4 1 0.000002204 -0.000004200 0.000006279 5 1 0.000017616 0.000019069 -0.000005142 6 1 -0.000004477 0.000003972 -0.000007010 7 6 0.000007839 0.000032552 -0.000025617 8 6 0.000006502 -0.000042000 0.000012081 9 1 0.000007477 0.000006549 -0.000004539 10 1 0.000000785 -0.000002137 0.000004236 11 1 -0.000004677 0.000028315 0.000002990 12 6 -0.000012840 -0.000032136 0.000022209 13 6 -0.000006164 0.000040185 -0.000010696 14 1 -0.000005348 -0.000008627 0.000005338 15 1 -0.000000898 0.000003100 -0.000003673 16 1 0.000004535 -0.000028574 -0.000003148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106919 RMS 0.000031672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000135542 RMS 0.000019367 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.00D-06 DEPred=-1.08D-06 R= 9.31D-01 SS= 1.41D+00 RLast= 6.07D-03 DXNew= 1.0605D+00 1.8212D-02 Trust test= 9.31D-01 RLast= 6.07D-03 DXMaxT set to 6.31D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00237 0.01260 0.01738 Eigenvalues --- 0.02678 0.02681 0.02854 0.04088 0.04245 Eigenvalues --- 0.04299 0.05190 0.05369 0.08836 0.08962 Eigenvalues --- 0.12621 0.12881 0.14955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16163 0.20228 0.21589 Eigenvalues --- 0.21996 0.22119 0.27700 0.28518 0.29663 Eigenvalues --- 0.36909 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37327 0.37403 Eigenvalues --- 0.53930 0.61671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.77168472D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96107 0.05135 -0.00443 -0.00799 Iteration 1 RMS(Cart)= 0.00042850 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93401 0.00014 0.00003 0.00045 0.00048 2.93449 R2 2.05148 -0.00003 -0.00001 -0.00007 -0.00008 2.05140 R3 2.04990 0.00001 0.00000 0.00001 0.00001 2.04991 R4 2.85146 -0.00002 -0.00002 -0.00003 -0.00005 2.85140 R5 2.05147 -0.00002 -0.00001 -0.00006 -0.00007 2.05140 R6 2.04989 0.00001 0.00000 0.00002 0.00001 2.04991 R7 2.85148 -0.00002 -0.00002 -0.00005 -0.00007 2.85141 R8 2.48714 0.00001 -0.00001 0.00006 0.00005 2.48719 R9 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R10 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R11 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 R12 2.48714 0.00001 -0.00001 0.00006 0.00005 2.48719 R13 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R14 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R15 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 A1 1.89099 0.00000 0.00001 -0.00007 -0.00006 1.89093 A2 1.90952 0.00000 0.00003 -0.00007 -0.00004 1.90948 A3 1.94345 0.00000 0.00001 -0.00009 -0.00009 1.94336 A4 1.87986 0.00000 -0.00005 0.00021 0.00015 1.88001 A5 1.91945 -0.00001 -0.00004 0.00005 0.00001 1.91946 A6 1.91925 0.00000 0.00004 -0.00001 0.00003 1.91928 A7 1.89101 0.00000 0.00001 -0.00010 -0.00009 1.89092 A8 1.90954 -0.00001 0.00003 -0.00008 -0.00005 1.90949 A9 1.94340 0.00001 0.00001 -0.00003 -0.00003 1.94338 A10 1.87987 0.00001 -0.00005 0.00019 0.00013 1.88001 A11 1.91945 -0.00001 -0.00003 0.00003 -0.00001 1.91944 A12 1.91924 0.00000 0.00004 0.00000 0.00004 1.91928 A13 2.17841 -0.00002 0.00003 -0.00016 -0.00013 2.17828 A14 2.01596 0.00000 0.00000 0.00001 0.00001 2.01598 A15 2.08867 0.00002 -0.00003 0.00014 0.00012 2.08879 A16 2.12695 0.00000 0.00002 -0.00002 0.00000 2.12695 A17 2.12622 0.00000 0.00000 -0.00001 0.00000 2.12622 A18 2.03001 0.00000 -0.00002 0.00002 0.00000 2.03001 A19 2.17841 -0.00002 0.00003 -0.00015 -0.00012 2.17829 A20 2.01595 0.00000 0.00000 0.00002 0.00002 2.01597 A21 2.08869 0.00002 -0.00003 0.00013 0.00010 2.08879 A22 2.12696 0.00000 0.00002 -0.00002 0.00000 2.12695 A23 2.12622 0.00000 0.00000 -0.00001 0.00000 2.12622 A24 2.03000 0.00000 -0.00002 0.00003 0.00000 2.03001 D1 3.14156 0.00000 0.00000 0.00003 0.00002 3.14158 D2 -1.09664 0.00000 -0.00004 0.00015 0.00010 -1.09653 D3 1.02851 0.00001 0.00003 0.00008 0.00010 1.02861 D4 1.09661 0.00000 0.00004 -0.00014 -0.00010 1.09651 D5 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D6 -1.01644 0.00000 0.00007 -0.00009 -0.00002 -1.01646 D7 -1.02856 -0.00001 -0.00004 -0.00002 -0.00006 -1.02862 D8 1.01642 -0.00001 -0.00008 0.00010 0.00003 1.01645 D9 3.14157 0.00000 -0.00001 0.00003 0.00003 -3.14159 D10 2.00087 0.00000 -0.00043 0.00087 0.00044 2.00131 D11 -1.12279 0.00000 -0.00038 0.00113 0.00075 -1.12205 D12 -2.18598 0.00000 -0.00043 0.00075 0.00031 -2.18567 D13 0.97354 0.00000 -0.00038 0.00101 0.00062 0.97416 D14 -0.11865 0.00000 -0.00050 0.00103 0.00053 -0.11812 D15 3.04087 0.00000 -0.00045 0.00128 0.00083 3.04171 D16 -2.00093 0.00000 0.00029 -0.00070 -0.00042 -2.00134 D17 1.12270 0.00000 0.00025 -0.00091 -0.00066 1.12204 D18 2.18592 0.00000 0.00029 -0.00057 -0.00028 2.18564 D19 -0.97364 0.00000 0.00026 -0.00078 -0.00052 -0.97416 D20 0.11858 0.00000 0.00035 -0.00082 -0.00047 0.11811 D21 -3.04098 0.00000 0.00032 -0.00103 -0.00071 -3.04169 D22 -3.12609 0.00000 0.00008 0.00012 0.00021 -3.12588 D23 0.01844 0.00003 0.00017 0.00075 0.00092 0.01936 D24 -0.00312 0.00000 0.00003 -0.00015 -0.00011 -0.00323 D25 3.14141 0.00002 0.00012 0.00048 0.00060 -3.14118 D26 3.12609 0.00000 -0.00007 -0.00012 -0.00019 3.12590 D27 -0.01846 -0.00003 -0.00015 -0.00074 -0.00088 -0.01934 D28 0.00316 0.00000 -0.00003 0.00010 0.00006 0.00322 D29 -3.14138 -0.00002 -0.00011 -0.00052 -0.00063 3.14117 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-8.806112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3456 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4077 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3513 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.708 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9762 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9651 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3471 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4087 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7087 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9764 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9644 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.814 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5062 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.672 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8653 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8237 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3108 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.8135 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5057 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6729 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8656 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8236 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3106 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9982 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8326 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.9293 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8313 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0005 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.2376 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.9324 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.2368 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -180.0013 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 114.6415 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -64.3313 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -125.2476 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 55.7796 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -6.7981 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 174.2291 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -114.6446 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 64.3259 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 125.2442 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -55.7853 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 6.7941 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -174.2354 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.1117 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.0565 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1788 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0105 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.1117 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -1.0574 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1811 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616777 0.739736 0.508609 2 6 0 0.086133 -0.511236 -0.084336 3 1 0 -0.267873 1.615237 -0.030172 4 1 0 -0.329426 0.855830 1.548155 5 1 0 -0.262729 -1.386745 0.454448 6 1 0 -0.201199 -0.627341 -1.123883 7 6 0 -2.117688 0.630638 0.398047 8 6 0 -2.942051 0.543224 1.420301 9 1 0 -2.508458 0.609495 -0.605269 10 1 0 -4.003245 0.453327 1.286417 11 1 0 -2.589797 0.560606 2.435433 12 6 0 1.587048 -0.402064 0.026227 13 6 0 2.411404 -0.314681 -0.996036 14 1 0 1.977800 -0.380800 1.029545 15 1 0 3.472595 -0.224727 -0.862168 16 1 0 2.059147 -0.332160 -2.011165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552610 0.000000 3 H 1.085597 2.156419 0.000000 4 H 1.084760 2.169467 1.752599 0.000000 5 H 2.156433 1.085591 3.040852 2.495954 0.000000 6 H 2.169478 1.084757 2.495957 3.058762 1.752601 7 C 1.508927 2.528517 2.138836 2.138069 2.741147 8 C 2.505334 3.541993 3.225571 2.634365 3.440410 9 H 2.199123 2.873902 2.522394 3.073450 3.186106 10 H 3.486428 4.419543 4.127523 3.705059 4.250823 11 H 2.763611 3.828666 3.547223 2.446160 3.623772 12 C 2.528487 1.508936 2.741061 2.751624 2.138842 13 C 3.541982 2.505338 3.440349 3.918565 3.225556 14 H 2.873814 2.199124 3.185940 2.668614 2.522426 15 H 4.419523 3.486436 4.250740 4.629538 4.127519 16 H 3.828680 2.763607 3.623770 4.448073 3.547183 6 7 8 9 10 6 H 0.000000 7 C 2.751674 0.000000 8 C 3.918592 1.316138 0.000000 9 H 2.668738 1.076936 2.072518 0.000000 10 H 4.629572 2.091881 1.073377 2.416041 0.000000 11 H 4.448072 2.092543 1.074652 3.042183 1.824714 12 C 2.138067 3.863909 4.832158 4.265584 5.794061 13 C 2.634350 4.832160 5.935837 5.021139 6.851799 14 H 3.073446 4.265539 5.021100 4.876455 6.044390 15 H 3.705045 5.794053 6.851795 6.044412 7.807967 16 H 2.446133 4.917035 6.128069 4.870962 6.945763 11 12 13 14 15 11 H 0.000000 12 C 4.917016 0.000000 13 C 6.128060 1.316138 0.000000 14 H 4.870905 1.076934 2.072526 0.000000 15 H 6.945756 2.091885 1.073377 2.416060 0.000000 16 H 6.494763 2.092541 1.074652 3.042187 1.824712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543733 0.169122 -0.527615 2 6 0 0.543738 -0.169120 0.527655 3 1 0 -0.209735 -0.199296 -1.492619 4 1 0 -0.649202 1.246031 -0.604081 5 1 0 0.209779 0.199315 1.492660 6 1 0 0.649227 -1.246024 0.604128 7 6 0 -1.870186 -0.454283 -0.168799 8 6 0 -2.956200 0.219131 0.146330 9 1 0 -1.890501 -1.531019 -0.164459 10 1 0 -3.872931 -0.274168 0.407861 11 1 0 -2.974648 1.293602 0.153375 12 6 0 1.870180 0.454288 0.168765 13 6 0 2.956197 -0.219138 -0.146333 14 1 0 1.890455 1.531022 0.164310 15 1 0 3.872920 0.274147 -0.407920 16 1 0 2.974659 -1.293609 -0.153281 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9041592 1.3639545 1.3467401 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09912 -1.05402 -0.97646 -0.86629 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61330 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52801 -0.49669 -0.48254 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28201 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33428 0.34210 0.37388 0.37417 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43793 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85535 0.90357 0.92876 Alpha virt. eigenvalues -- 0.94065 0.98690 0.99996 1.01565 1.01846 Alpha virt. eigenvalues -- 1.09454 1.10515 1.11893 1.12370 1.12464 Alpha virt. eigenvalues -- 1.19321 1.21510 1.27296 1.30304 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36846 1.39495 1.39595 1.42239 Alpha virt. eigenvalues -- 1.43030 1.46178 1.62116 1.66275 1.72142 Alpha virt. eigenvalues -- 1.76267 1.81101 1.98568 2.16373 2.22794 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463061 0.234479 0.382672 0.391658 -0.049139 -0.043518 2 C 0.234479 5.463056 -0.049142 -0.043520 0.382672 0.391658 3 H 0.382672 -0.049142 0.500980 -0.022582 0.003369 -0.001047 4 H 0.391658 -0.043520 -0.022582 0.499286 -0.001048 0.002816 5 H -0.049139 0.382672 0.003369 -0.001048 0.500975 -0.022581 6 H -0.043518 0.391658 -0.001047 0.002816 -0.022581 0.499283 7 C 0.273852 -0.082198 -0.045491 -0.049631 0.000958 -0.000107 8 C -0.080072 0.000762 0.000950 0.001784 0.000919 0.000182 9 H -0.040147 -0.000134 -0.000555 0.002211 0.000209 0.001403 10 H 0.002627 -0.000070 -0.000059 0.000055 -0.000010 0.000000 11 H -0.001949 0.000056 0.000057 0.002262 0.000062 0.000003 12 C -0.082206 0.273853 0.000958 -0.000108 -0.045491 -0.049632 13 C 0.000763 -0.080071 0.000919 0.000182 0.000950 0.001784 14 H -0.000134 -0.040148 0.000209 0.001403 -0.000555 0.002211 15 H -0.000070 0.002627 -0.000010 0.000000 -0.000059 0.000055 16 H 0.000056 -0.001949 0.000062 0.000003 0.000057 0.002262 7 8 9 10 11 12 1 C 0.273852 -0.080072 -0.040147 0.002627 -0.001949 -0.082206 2 C -0.082198 0.000762 -0.000134 -0.000070 0.000056 0.273853 3 H -0.045491 0.000950 -0.000555 -0.000059 0.000057 0.000958 4 H -0.049631 0.001784 0.002211 0.000055 0.002262 -0.000108 5 H 0.000958 0.000919 0.000209 -0.000010 0.000062 -0.045491 6 H -0.000107 0.000182 0.001403 0.000000 0.000003 -0.049632 7 C 5.268830 0.544564 0.398240 -0.051145 -0.054804 0.004463 8 C 0.544564 5.195556 -0.040997 0.396015 0.399799 -0.000055 9 H 0.398240 -0.040997 0.459326 -0.002116 0.002310 -0.000033 10 H -0.051145 0.396015 -0.002116 0.466145 -0.021666 0.000001 11 H -0.054804 0.399799 0.002310 -0.021666 0.469531 -0.000001 12 C 0.004463 -0.000055 -0.000033 0.000001 -0.000001 5.268836 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544566 14 H -0.000033 0.000002 0.000000 0.000000 0.000000 0.398239 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051144 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054804 13 14 15 16 1 C 0.000763 -0.000134 -0.000070 0.000056 2 C -0.080071 -0.040148 0.002627 -0.001949 3 H 0.000919 0.000209 -0.000010 0.000062 4 H 0.000182 0.001403 0.000000 0.000003 5 H 0.000950 -0.000555 -0.000059 0.000057 6 H 0.001784 0.002211 0.000055 0.002262 7 C -0.000055 -0.000033 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544566 0.398239 -0.051144 -0.054804 13 C 5.195553 -0.040995 0.396014 0.399799 14 H -0.040995 0.459325 -0.002116 0.002310 15 H 0.396014 -0.002116 0.466145 -0.021667 16 H 0.399799 0.002310 -0.021667 0.469531 Mulliken atomic charges: 1 1 C -0.451933 2 C -0.451933 3 H 0.228711 4 H 0.215228 5 H 0.228712 6 H 0.215229 7 C -0.207443 8 C -0.419409 9 H 0.220282 10 H 0.210223 11 H 0.204340 12 C -0.207442 13 C -0.419411 14 H 0.220283 15 H 0.210223 16 H 0.204340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 2 C -0.007992 7 C 0.012840 8 C -0.004846 12 C 0.012840 13 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1946 ZZ= -42.0929 XY= -0.0382 XZ= -1.6294 YZ= 0.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8678 ZZ= -3.0304 XY= -0.0382 XZ= -1.6294 YZ= 0.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.0000 XXY= -0.0006 XXZ= -0.0003 XZZ= 0.0001 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0621 YYYY= -93.2248 ZZZZ= -87.8391 XXXY= 3.8903 XXXZ= -36.2399 YYYX= -1.7133 YYYZ= 0.1133 ZZZX= -1.0265 ZZZY= 1.3300 XXYY= -183.1960 XXZZ= -217.8772 YYZZ= -33.4047 XXYZ= -1.2515 YYXZ= -0.6219 ZZXY= -0.2049 N-N= 2.130988772976D+02 E-N=-9.643729297161D+02 KE= 2.312831594319D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Anti 2 optimisation||0,1|C,-0.6167769716,0.739 7359073,0.5086091316|C,0.086133149,-0.511236442,-0.0843356518|H,-0.267 8733769,1.6152367626,-0.0301724975|H,-0.3294255534,0.855830081,1.54815 4787|H,-0.2627288924,-1.3867450226,0.4544482895|H,-0.2011994833,-0.627 3411897,-1.1238828218|C,-2.1176876601,0.6306382053,0.3980469864|C,-2.9 420507527,0.5432241815,1.4203009758|H,-2.5084575277,0.6094950746,-0.60 52692165|H,-4.0032446834,0.4533269529,1.2864173514|H,-2.5897972531,0.5 606057192,2.4354331029|C,1.587048052,-0.4020640869,0.0262267003|C,2.41 14039819,-0.3146810409,-0.9960363928|H,1.9778003705,-0.3808001677,1.02 954477|H,3.4725950405,-0.2247268929,-0.8621681414|H,2.0591467707,-0.33 21595417,-2.011165233||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6925 352|RMSD=1.655e-009|RMSF=3.167e-005|Dipole=0.0000013,0.0000052,-0.0000 025|Quadrupole=0.637916,-2.6271044,1.9891883,0.605713,0.4762034,-0.301 7526|PG=C01 [X(C6H10)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:17:12 2011.