Entering Link 1 = C:\G09W\l1.exe PID= 4460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 09-Mar-2013 ****************************************** %chk=rl_hexopt4.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; ------- hexopt4 ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.51347 0.50008 0.51 C -0.35248 0.11165 1.0912 H -2.14485 -0.22444 0.03954 H -1.79875 1.53128 0.52157 H 0.2789 0.83617 1.56166 C 0.05811 -1.37251 1.07456 C 1.59434 -1.48013 1.0715 H -0.33402 -1.84123 0.19624 H -0.33187 -1.86023 1.94344 H 1.98432 -0.99241 0.20262 H 1.98647 -1.01142 1.94982 C 2.00493 -2.96429 1.05485 C 1.20526 -3.88193 0.459 H 2.92159 -3.27098 1.51374 H 1.49054 -4.91313 0.44744 H 0.2886 -3.57525 0.00011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 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) 179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513466 0.500080 0.510000 2 6 0 -0.352478 0.111653 1.091202 3 1 0 -2.144847 -0.224440 0.039544 4 1 0 -1.798745 1.531285 0.521566 5 1 0 0.278904 0.836173 1.561656 6 6 0 0.058110 -1.372511 1.074557 7 6 0 1.594342 -1.480130 1.071498 8 1 0 -0.334016 -1.841226 0.196239 9 1 0 -0.331868 -1.860226 1.943437 10 1 0 1.984320 -0.992415 0.202619 11 1 0 1.986468 -1.011415 1.949817 12 6 0 2.004930 -2.964293 1.054853 13 6 0 1.205258 -3.881929 0.459003 14 1 0 2.921590 -3.270977 1.513743 15 1 0 1.490536 -4.913134 0.447440 16 1 0 0.288599 -3.575245 0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 C 3.727598 2.514809 4.077159 4.569911 2.708485 8 H 2.640315 2.148263 2.432624 3.691219 3.067328 9 H 3.003658 2.148263 3.096368 3.959267 2.790944 10 H 3.815302 2.732978 4.203141 4.558768 2.845902 11 H 4.075197 2.732978 4.619116 4.778395 2.545589 12 C 4.967682 3.875582 5.075263 5.912915 4.204707 13 C 5.157138 4.333003 4.977588 6.191190 4.932997 14 H 5.907461 4.726546 6.092900 6.806445 4.884134 15 H 6.191190 5.390696 5.946952 7.235703 5.980306 16 H 4.485053 3.898034 4.141390 5.541260 4.679650 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 2.827019 2.509019 2.569607 2.941697 3.003658 14 H 3.463607 2.272510 3.791962 3.572092 2.790944 15 H 3.870547 3.490808 3.581719 3.857383 3.959267 16 H 2.461625 2.691159 1.852819 2.665104 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210284 2.105120 1.070000 2.425200 0.000000 16 H 3.641062 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 2.815414 0.501767 -0.137795 2 6 0 1.805857 -0.369396 0.103939 3 1 0 2.614248 1.551093 -0.195655 4 1 0 3.813678 0.140270 -0.270796 5 1 0 2.007024 -1.418722 0.161798 6 6 0 0.369104 0.150889 0.295363 7 6 0 -0.631633 -0.916169 -0.185793 8 1 0 0.235635 1.047297 -0.273442 9 1 0 0.199628 0.357376 1.331482 10 1 0 -0.462157 -1.122656 -1.221911 11 1 0 -0.498164 -1.812576 0.383012 12 6 0 -2.068387 -0.395883 0.005631 13 6 0 -2.323172 0.933132 -0.067649 14 1 0 -2.865484 -1.083712 0.196492 15 1 0 -3.321436 1.294629 0.065355 16 1 0 -1.526076 1.620960 -0.258513 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617414 1.6285621 1.4529472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3561396513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.676245366 A.U. after 12 cycles Convg = 0.5481D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17837 -11.17684 -11.16662 -11.16483 -11.15942 Alpha occ. eigenvalues -- -11.15938 -1.09753 -1.04007 -0.96518 -0.87011 Alpha occ. eigenvalues -- -0.76562 -0.74681 -0.65289 -0.64340 -0.60508 Alpha occ. eigenvalues -- -0.58615 -0.55444 -0.52287 -0.50696 -0.48367 Alpha occ. eigenvalues -- -0.45820 -0.35381 -0.35253 Alpha virt. eigenvalues -- 0.17755 0.18248 0.28206 0.28798 0.30183 Alpha virt. eigenvalues -- 0.32502 0.33648 0.34346 0.36789 0.38164 Alpha virt. eigenvalues -- 0.39602 0.43018 0.43589 0.49323 0.53074 Alpha virt. eigenvalues -- 0.57775 0.58397 0.89457 0.90030 0.94079 Alpha virt. eigenvalues -- 0.96793 0.98405 0.99378 1.01581 1.05699 Alpha virt. eigenvalues -- 1.08613 1.09675 1.10087 1.10208 1.13050 Alpha virt. eigenvalues -- 1.20055 1.22870 1.27067 1.32608 1.33645 Alpha virt. eigenvalues -- 1.37586 1.38703 1.40435 1.40699 1.44927 Alpha virt. eigenvalues -- 1.46175 1.49151 1.61728 1.65024 1.69304 Alpha virt. eigenvalues -- 1.74980 1.80050 2.02140 2.04242 2.17766 Alpha virt. eigenvalues -- 2.59994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213097 0.540816 0.400207 0.393539 -0.038837 -0.085174 2 C 0.540816 5.282019 -0.054140 -0.051050 0.398150 0.272978 3 H 0.400207 -0.054140 0.464062 -0.019014 0.001989 -0.001527 4 H 0.393539 -0.051050 -0.019014 0.465518 -0.001299 0.002684 5 H -0.038837 0.398150 0.001989 -0.001299 0.447660 -0.032511 6 C -0.085174 0.272978 -0.001527 0.002684 -0.032511 5.455602 7 C 0.003020 -0.080681 0.000019 -0.000074 -0.002372 0.245633 8 H 0.000597 -0.047217 0.001609 0.000054 0.001719 0.391769 9 H -0.001390 -0.043892 0.000269 -0.000057 0.001033 0.383802 10 H 0.000115 0.001235 0.000008 -0.000003 0.000510 -0.045344 11 H 0.000077 -0.002211 0.000001 0.000000 0.001590 -0.043204 12 C -0.000078 0.004778 0.000000 0.000000 0.000019 -0.076445 13 C -0.000002 0.000239 -0.000002 0.000000 -0.000005 -0.015879 14 H 0.000000 -0.000029 0.000000 0.000000 -0.000001 0.002041 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000206 16 H -0.000015 0.000127 -0.000001 0.000000 -0.000002 -0.001484 7 8 9 10 11 12 1 C 0.003020 0.000597 -0.001390 0.000115 0.000077 -0.000078 2 C -0.080681 -0.047217 -0.043892 0.001235 -0.002211 0.004778 3 H 0.000019 0.001609 0.000269 0.000008 0.000001 0.000000 4 H -0.000074 0.000054 -0.000057 -0.000003 0.000000 0.000000 5 H -0.002372 0.001719 0.001033 0.000510 0.001590 0.000019 6 C 0.245633 0.391769 0.383802 -0.045344 -0.043204 -0.076445 7 C 5.450774 -0.043397 -0.047112 0.382919 0.387801 0.275070 8 H -0.043397 0.489771 -0.022736 -0.001703 0.003123 -0.002129 9 H -0.047112 -0.022736 0.485281 0.003203 -0.001900 0.000536 10 H 0.382919 -0.001703 0.003203 0.487066 -0.024713 -0.042273 11 H 0.387801 0.003123 -0.001900 -0.024713 0.505426 -0.045000 12 C 0.275070 -0.002129 0.000536 -0.042273 -0.045000 5.278377 13 C -0.084850 -0.002806 0.001930 -0.000711 0.002799 0.533238 14 H -0.031009 -0.000009 0.000006 0.000663 -0.001683 0.402341 15 H 0.002516 0.000034 -0.000050 -0.000065 -0.000041 -0.048936 16 H -0.001725 0.002135 -0.000320 0.000158 0.000043 -0.054195 13 14 15 16 1 C -0.000002 0.000000 0.000000 -0.000015 2 C 0.000239 -0.000029 -0.000001 0.000127 3 H -0.000002 0.000000 0.000000 -0.000001 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000005 -0.000001 0.000000 -0.000002 6 C -0.015879 0.002041 0.000206 -0.001484 7 C -0.084850 -0.031009 0.002516 -0.001725 8 H -0.002806 -0.000009 0.000034 0.002135 9 H 0.001930 0.000006 -0.000050 -0.000320 10 H -0.000711 0.000663 -0.000065 0.000158 11 H 0.002799 -0.001683 -0.000041 0.000043 12 C 0.533238 0.402341 -0.048936 -0.054195 13 C 5.243623 -0.039961 0.394601 0.399570 14 H -0.039961 0.442808 -0.001482 0.001874 15 H 0.394601 -0.001482 0.459017 -0.018608 16 H 0.399570 0.001874 -0.018608 0.461821 Mulliken atomic charges: 1 1 C -0.425973 2 C -0.221119 3 H 0.206520 4 H 0.209701 5 H 0.222356 6 C -0.453147 7 C -0.456533 8 H 0.229185 9 H 0.241396 10 H 0.238935 11 H 0.217894 12 C -0.225304 13 C -0.431784 14 H 0.224441 15 H 0.212809 16 H 0.210621 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009752 2 C 0.001237 6 C 0.017435 7 C 0.000296 12 C -0.000862 13 C -0.008354 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 836.7663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1241 Y= -0.3025 Z= 0.0424 Tot= 0.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5785 YY= -36.2312 ZZ= -42.2352 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4365 YY= 2.7837 ZZ= -3.2202 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8543 YYY= 0.4378 ZZZ= 0.5592 XYY= 0.3133 XXY= -1.8979 XXZ= 0.2078 XZZ= -0.4036 YZZ= -1.2341 YYZ= -0.1640 XYZ= -0.1906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.3389 YYYY= -169.1530 ZZZZ= -62.8023 XXXY= -4.5178 XXXZ= -19.2149 YYYX= 0.7908 YYYZ= -3.7662 ZZZX= -0.0727 ZZZY= 1.2597 XXYY= -170.5602 XXZZ= -188.1967 YYZZ= -41.2484 XXYZ= -2.4308 YYXZ= -1.0021 ZZXY= 1.3280 N-N= 2.153561396513D+02 E-N=-9.687875155149D+02 KE= 2.311442893215D+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 0.047997735 -0.007313042 0.024690478 2 6 -0.052047816 -0.006432916 -0.029591030 3 1 -0.004077646 0.002090628 -0.002594336 4 1 -0.005374241 0.000768950 -0.002234389 5 1 0.003524696 -0.000836676 0.003115245 6 6 0.012573796 0.037232056 0.003904228 7 6 -0.003946144 -0.031181668 0.004420045 8 1 -0.006666170 0.001973769 -0.003526859 9 1 -0.002860163 -0.006288029 0.007496815 10 1 0.005621757 0.006853701 -0.007048910 11 1 0.004739835 0.006031695 0.006960193 12 6 -0.037412357 -0.019800348 -0.026539388 13 6 0.036720547 0.027838199 0.024279555 14 1 0.003130129 0.001836900 0.001008727 15 1 -0.003179872 -0.002786961 -0.002777220 16 1 0.001255914 -0.009986259 -0.001563156 ------------------------------------------------------------------- Cartesian Forces: Max 0.052047816 RMS 0.017676245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042816440 RMS 0.011218099 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=-2.81638149D-02 EMin= 2.36824133D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.21005449 RMS(Int)= 0.01241054 Iteration 2 RMS(Cart)= 0.01848522 RMS(Int)= 0.00061438 Iteration 3 RMS(Cart)= 0.00020118 RMS(Int)= 0.00060982 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04282 0.00000 -0.07339 -0.07339 2.48756 R2 2.02201 0.00213 0.00000 0.00518 0.00518 2.02718 R3 2.02201 0.00215 0.00000 0.00522 0.00522 2.02723 R4 2.02201 0.00288 0.00000 0.00700 0.00700 2.02901 R5 2.91018 -0.00871 0.00000 -0.02704 -0.02704 2.88314 R6 2.91018 0.00840 0.00000 0.02606 0.02606 2.93624 R7 2.02201 0.00447 0.00000 0.01087 0.01087 2.03287 R8 2.02201 0.01000 0.00000 0.02428 0.02428 2.04629 R9 2.02201 0.01090 0.00000 0.02647 0.02647 2.04848 R10 2.02201 0.01009 0.00000 0.02451 0.02451 2.04652 R11 2.91018 0.00299 0.00000 0.00928 0.00928 2.91946 R12 2.56096 -0.03950 0.00000 -0.06771 -0.06771 2.49325 R13 2.02201 0.00259 0.00000 0.00629 0.00629 2.02829 R14 2.02201 0.00187 0.00000 0.00454 0.00454 2.02654 R15 2.02201 -0.00327 0.00000 -0.00794 -0.00794 2.01407 A1 2.09440 0.00278 0.00000 0.01437 0.01437 2.10876 A2 2.09440 0.00411 0.00000 0.02123 0.02123 2.11562 A3 2.09440 -0.00689 0.00000 -0.03560 -0.03560 2.05880 A4 2.09440 -0.00406 0.00000 -0.01130 -0.01130 2.08309 A5 2.09440 0.01548 0.00000 0.06066 0.06066 2.15505 A6 2.09440 -0.01142 0.00000 -0.04937 -0.04937 2.04502 A7 1.91063 0.00847 0.00000 0.03605 0.03601 1.94665 A8 1.91063 -0.00643 0.00000 -0.03714 -0.03763 1.87301 A9 1.91063 -0.00122 0.00000 -0.00228 -0.00241 1.90822 A10 1.91063 0.00214 0.00000 0.02290 0.02324 1.93387 A11 1.91063 -0.00348 0.00000 -0.01177 -0.01175 1.89888 A12 1.91063 0.00052 0.00000 -0.00776 -0.00798 1.90265 A13 1.91063 -0.00801 0.00000 -0.01604 -0.01869 1.89194 A14 1.91063 -0.00992 0.00000 -0.04158 -0.04100 1.86963 A15 1.91063 0.03520 0.00000 0.15096 0.15003 2.06066 A16 1.91063 0.00302 0.00000 -0.03070 -0.03270 1.87793 A17 1.91063 -0.00909 0.00000 -0.01679 -0.01963 1.89101 A18 1.91063 -0.01121 0.00000 -0.04585 -0.04530 1.86533 A19 2.09440 0.03660 0.00000 0.14347 0.14336 2.23775 A20 2.09440 -0.02092 0.00000 -0.08525 -0.08536 2.00903 A21 2.09440 -0.01569 0.00000 -0.05821 -0.05833 2.03607 A22 2.09440 -0.00019 0.00000 -0.00097 -0.00100 2.09339 A23 2.09440 0.00983 0.00000 0.05083 0.05080 2.14519 A24 2.09440 -0.00964 0.00000 -0.04986 -0.04989 2.04450 D1 3.14159 -0.00038 0.00000 -0.00583 -0.00579 3.13580 D2 0.00000 -0.00064 0.00000 -0.01220 -0.01224 -0.01225 D3 0.00000 -0.00034 0.00000 -0.00520 -0.00516 -0.00516 D4 3.14159 -0.00061 0.00000 -0.01157 -0.01161 3.12998 D5 2.61799 0.00060 0.00000 -0.01403 -0.01434 2.60366 D6 0.52360 -0.00327 0.00000 -0.04141 -0.04104 0.48256 D7 -1.57080 0.00078 0.00000 -0.00776 -0.00790 -1.57870 D8 -0.52360 0.00034 0.00000 -0.02040 -0.02066 -0.54426 D9 -2.61799 -0.00353 0.00000 -0.04778 -0.04736 -2.66536 D10 1.57080 0.00052 0.00000 -0.01414 -0.01423 1.55657 D11 -1.04720 0.00446 0.00000 0.02709 0.02703 -1.02017 D12 1.04720 -0.00282 0.00000 -0.04580 -0.04556 1.00164 D13 3.14159 -0.00106 0.00000 -0.03497 -0.03571 3.10588 D14 1.04720 0.00309 0.00000 0.01771 0.01804 1.06524 D15 3.14159 -0.00419 0.00000 -0.05518 -0.05455 3.08705 D16 -1.04720 -0.00244 0.00000 -0.04435 -0.04470 -1.09190 D17 3.14159 0.00290 0.00000 0.01501 0.01512 -3.12647 D18 -1.04720 -0.00438 0.00000 -0.05788 -0.05746 -1.10466 D19 1.04720 -0.00263 0.00000 -0.04705 -0.04762 0.99958 D20 0.52360 0.00231 0.00000 0.04672 0.04733 0.57093 D21 -2.61799 0.00111 0.00000 0.01767 0.01844 -2.59956 D22 -1.57080 -0.00387 0.00000 -0.01580 -0.01588 -1.58667 D23 1.57080 -0.00507 0.00000 -0.04485 -0.04477 1.52602 D24 2.61799 0.00486 0.00000 0.06016 0.05940 2.67739 D25 -0.52360 0.00365 0.00000 0.03111 0.03050 -0.49310 D26 -3.14159 -0.00102 0.00000 -0.02190 -0.02201 3.11959 D27 0.00000 -0.00014 0.00000 -0.00630 -0.00641 -0.00641 D28 0.00000 0.00019 0.00000 0.00715 0.00727 0.00727 D29 -3.14159 0.00107 0.00000 0.02275 0.02286 -3.11873 Item Value Threshold Converged? Maximum Force 0.042816 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.879020 0.001800 NO RMS Displacement 0.216433 0.001200 NO Predicted change in Energy=-1.577507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492347 0.682906 0.561569 2 6 0 -0.402708 0.168943 1.091979 3 1 0 -2.203178 0.060011 0.054132 4 1 0 -1.697496 1.734145 0.621833 5 1 0 0.295497 0.815044 1.589881 6 6 0 -0.067108 -1.318775 1.049475 7 6 0 1.468034 -1.556410 1.015684 8 1 0 -0.536447 -1.727934 0.172236 9 1 0 -0.476027 -1.803731 1.927066 10 1 0 1.872685 -1.055625 0.143593 11 1 0 1.884486 -1.075446 1.892081 12 6 0 1.978100 -3.014688 1.019417 13 6 0 1.411234 -4.078976 0.483984 14 1 0 2.926000 -3.164425 1.500139 15 1 0 1.895926 -5.033385 0.548966 16 1 0 0.480987 -4.040402 -0.034746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316361 0.000000 3 H 1.072739 2.081030 0.000000 4 H 1.072763 2.085035 1.838674 0.000000 5 H 2.066706 1.073706 3.028527 2.398725 0.000000 6 C 2.505212 1.525693 2.730303 3.487315 2.230854 7 C 3.739600 2.546043 4.124948 4.582952 2.707090 8 H 2.622494 2.112334 2.447180 3.679153 3.027968 9 H 3.013444 2.143405 3.156654 3.963859 2.750805 10 H 3.810595 2.752529 4.226737 4.556064 2.842301 11 H 4.032997 2.723954 4.623453 4.726302 2.488004 12 C 5.091741 3.976055 5.279075 6.018263 4.221781 13 C 5.577843 4.658848 5.511803 6.593602 5.139973 14 H 5.933351 4.728449 6.228675 6.792946 4.771140 15 H 6.645038 5.713387 6.556691 7.662731 6.152154 16 H 5.153570 4.446236 4.901636 6.206632 5.123396 6 7 8 9 10 6 C 0.000000 7 C 1.553793 0.000000 8 H 1.075750 2.181460 0.000000 9 H 1.082849 2.161286 1.757504 0.000000 10 H 2.157004 1.084006 2.501346 3.042513 0.000000 11 H 2.139606 1.082973 3.040480 2.470556 1.748640 12 C 2.657047 1.544913 2.948965 2.883225 2.148513 13 C 3.181821 2.578619 3.068883 3.289527 3.077248 14 H 3.545168 2.223977 3.976854 3.688841 2.719692 15 H 4.231115 3.534158 4.121209 4.237451 3.998430 16 H 2.980469 2.871913 2.534861 3.125265 3.298109 11 12 13 14 15 11 H 0.000000 12 C 2.128606 0.000000 13 C 3.350806 1.319369 0.000000 14 H 2.366897 1.073326 2.040463 0.000000 15 H 4.179637 2.074419 1.072401 2.336406 0.000000 16 H 3.804397 2.098737 1.065800 3.016836 1.824496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933245 0.437808 -0.152062 2 6 0 1.888195 -0.321118 0.102320 3 1 0 2.830395 1.501510 -0.245489 4 1 0 3.911553 0.014543 -0.272812 5 1 0 2.017258 -1.383772 0.185712 6 6 0 0.477816 0.226892 0.297904 7 6 0 -0.599263 -0.789207 -0.172965 8 1 0 0.409698 1.142843 -0.262125 9 1 0 0.319232 0.442316 1.347192 10 1 0 -0.425253 -1.011936 -1.219475 11 1 0 -0.441993 -1.702866 0.386787 12 6 0 -2.085685 -0.406238 0.002083 13 6 0 -2.632560 0.792757 -0.061745 14 1 0 -2.751408 -1.230718 0.172597 15 1 0 -3.691893 0.905159 0.061640 16 1 0 -2.068078 1.677563 -0.247236 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1215380 1.4520273 1.3356322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3900127157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685246731 A.U. after 13 cycles Convg = 0.3472D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004305227 -0.000482234 0.001251644 2 6 -0.000010558 -0.004624787 -0.001357128 3 1 -0.002607059 0.001886137 -0.001545200 4 1 -0.002293224 -0.000299581 -0.000915319 5 1 0.001808643 -0.000405698 0.002478926 6 6 0.006627249 0.003015027 0.001258098 7 6 0.001350642 -0.009273047 0.001420110 8 1 -0.002013185 -0.006605412 -0.002719856 9 1 -0.000693902 -0.002071536 0.000657823 10 1 0.002131186 0.001359903 -0.000506720 11 1 0.002261601 0.002205006 -0.000068080 12 6 -0.009552582 0.005177538 -0.002307781 13 6 0.003682680 0.008123695 0.003380807 14 1 0.002283546 0.004281506 0.002185203 15 1 -0.001512066 -0.001705257 -0.001208605 16 1 -0.005768198 -0.000581260 -0.002003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.009552582 RMS 0.003477270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018026043 RMS 0.004200847 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= -9.00D-03 DEPred=-1.58D-02 R= 5.71D-01 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0411D+00 Trust test= 5.71D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01237 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02686 0.03483 Eigenvalues --- 0.04121 0.05270 0.05361 0.09107 0.10030 Eigenvalues --- 0.12680 0.13310 0.15138 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21205 0.22005 Eigenvalues --- 0.22026 0.25833 0.28339 0.28519 0.34661 Eigenvalues --- 0.36436 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38859 Eigenvalues --- 0.52730 0.54469 RFO step: Lambda=-3.48183306D-03 EMin= 2.35988197D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.10035400 RMS(Int)= 0.00356425 Iteration 2 RMS(Cart)= 0.00521228 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00013287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48756 0.00141 0.01628 -0.02391 -0.00763 2.47993 R2 2.02718 0.00136 -0.00115 0.00460 0.00345 2.03063 R3 2.02723 0.00009 -0.00116 0.00198 0.00082 2.02805 R4 2.02901 0.00208 -0.00155 0.00671 0.00516 2.03417 R5 2.88314 -0.00410 0.00600 -0.02003 -0.01403 2.86911 R6 2.93624 -0.00655 -0.00578 -0.00900 -0.01478 2.92147 R7 2.03287 0.00561 -0.00241 0.01534 0.01293 2.04580 R8 2.04629 0.00172 -0.00539 0.01189 0.00650 2.05279 R9 2.04848 0.00183 -0.00587 0.01286 0.00699 2.05547 R10 2.04652 0.00179 -0.00544 0.01212 0.00668 2.05320 R11 2.91946 -0.01803 -0.00206 -0.04552 -0.04758 2.87188 R12 2.49325 -0.00323 0.01502 -0.02856 -0.01354 2.47971 R13 2.02829 0.00240 -0.00139 0.00712 0.00573 2.03402 R14 2.02654 0.00076 -0.00101 0.00313 0.00212 2.02867 R15 2.01407 0.00599 0.00176 0.00969 0.01145 2.02552 A1 2.10876 0.00278 -0.00319 0.01749 0.01430 2.12307 A2 2.11562 0.00110 -0.00471 0.01157 0.00686 2.12249 A3 2.05880 -0.00388 0.00790 -0.02906 -0.02117 2.03763 A4 2.08309 0.00032 0.00251 -0.00046 0.00204 2.08514 A5 2.15505 0.00317 -0.01346 0.03040 0.01694 2.17199 A6 2.04502 -0.00350 0.01095 -0.02999 -0.01904 2.02599 A7 1.94665 -0.00302 -0.00799 0.00384 -0.00412 1.94253 A8 1.87301 0.00400 0.00835 0.01905 0.02751 1.90052 A9 1.90822 0.00089 0.00053 0.00373 0.00428 1.91251 A10 1.93387 -0.00139 -0.00515 -0.00509 -0.01037 1.92350 A11 1.89888 0.00116 0.00261 -0.00512 -0.00255 1.89633 A12 1.90265 -0.00160 0.00177 -0.01665 -0.01499 1.88766 A13 1.89194 0.00507 0.00415 0.00004 0.00407 1.89601 A14 1.86963 0.00601 0.00909 0.01954 0.02880 1.89844 A15 2.06066 -0.01712 -0.03328 -0.01637 -0.04956 2.01110 A16 1.87793 -0.00334 0.00725 -0.00628 0.00123 1.87916 A17 1.89101 0.00481 0.00435 -0.00699 -0.00256 1.88845 A18 1.86533 0.00526 0.01005 0.01089 0.02132 1.88665 A19 2.23775 -0.00924 -0.03180 0.01375 -0.01822 2.21953 A20 2.00903 -0.00021 0.01894 -0.03361 -0.01484 1.99419 A21 2.03607 0.00946 0.01294 0.02060 0.03336 2.06943 A22 2.09339 0.00293 0.00022 0.01375 0.01386 2.10725 A23 2.14519 -0.00085 -0.01127 0.01117 -0.00021 2.14498 A24 2.04450 -0.00207 0.01107 -0.02458 -0.01363 2.03087 D1 3.13580 -0.00017 0.00128 -0.00285 -0.00155 3.13425 D2 -0.01225 -0.00040 0.00272 -0.01104 -0.00834 -0.02059 D3 -0.00516 -0.00021 0.00114 -0.00379 -0.00263 -0.00779 D4 3.12998 -0.00044 0.00258 -0.01198 -0.00942 3.12056 D5 2.60366 -0.00105 0.00318 -0.05545 -0.05220 2.55146 D6 0.48256 -0.00011 0.00910 -0.06397 -0.05495 0.42761 D7 -1.57870 -0.00094 0.00175 -0.05693 -0.05519 -1.63389 D8 -0.54426 -0.00127 0.00458 -0.06338 -0.05871 -0.60297 D9 -2.66536 -0.00033 0.01051 -0.07190 -0.06146 -2.72682 D10 1.55657 -0.00116 0.00316 -0.06486 -0.06170 1.49487 D11 -1.02017 -0.00195 -0.00600 0.03486 0.02891 -0.99126 D12 1.00164 -0.00018 0.01011 0.03768 0.04790 1.04955 D13 3.10588 0.00005 0.00792 0.05668 0.06460 -3.11270 D14 1.06524 0.00017 -0.00400 0.05803 0.05393 1.11917 D15 3.08705 0.00194 0.01210 0.06085 0.07293 -3.12321 D16 -1.09190 0.00217 0.00992 0.07985 0.08962 -1.00227 D17 -3.12647 -0.00191 -0.00335 0.03118 0.02784 -3.09863 D18 -1.10466 -0.00015 0.01275 0.03399 0.04684 -1.05782 D19 0.99958 0.00008 0.01056 0.05299 0.06354 1.06312 D20 0.57093 -0.00170 -0.01050 -0.14521 -0.15544 0.41549 D21 -2.59956 -0.00126 -0.00409 -0.11278 -0.11701 -2.71657 D22 -1.58667 0.00015 0.00352 -0.12692 -0.12336 -1.71003 D23 1.52602 0.00059 0.00993 -0.09449 -0.08493 1.44109 D24 2.67739 -0.00104 -0.01318 -0.12173 -0.13460 2.54279 D25 -0.49310 -0.00060 -0.00677 -0.08930 -0.09617 -0.58927 D26 3.11959 0.00015 0.00488 0.01639 0.02157 3.14116 D27 -0.00641 -0.00086 0.00142 -0.01038 -0.00866 -0.01507 D28 0.00727 -0.00015 -0.00161 -0.01570 -0.01760 -0.01033 D29 -3.11873 -0.00116 -0.00507 -0.04247 -0.04784 3.11662 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.280178 0.001800 NO RMS Displacement 0.099822 0.001200 NO Predicted change in Energy=-2.198085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468354 0.628154 0.514041 2 6 0 -0.408192 0.121553 1.098512 3 1 0 -2.142789 0.017473 -0.057707 4 1 0 -1.704166 1.672770 0.584241 5 1 0 0.247685 0.766854 1.657194 6 6 0 -0.028001 -1.347926 1.063424 7 6 0 1.507078 -1.530622 1.049742 8 1 0 -0.466569 -1.802564 0.184238 9 1 0 -0.429687 -1.848874 1.939623 10 1 0 1.913563 -0.992156 0.196554 11 1 0 1.920469 -1.083248 1.949442 12 6 0 1.987374 -2.970523 0.974961 13 6 0 1.329101 -4.002272 0.501619 14 1 0 2.976465 -3.127830 1.369293 15 1 0 1.770936 -4.980654 0.498721 16 1 0 0.332723 -3.928885 0.113390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312324 0.000000 3 H 1.074565 2.087223 0.000000 4 H 1.073200 2.085736 1.828796 0.000000 5 H 2.066597 1.076435 3.035921 2.404502 0.000000 6 C 2.506258 1.518270 2.755644 3.487656 2.213788 7 C 3.714900 2.529885 4.116378 4.559660 2.689510 8 H 2.649666 2.131087 2.486118 3.710740 3.046583 9 H 3.040852 2.142548 3.226034 3.982880 2.716732 10 H 3.763451 2.728447 4.187838 4.509999 2.828910 11 H 4.058743 2.756499 4.663721 4.753671 2.511273 12 C 5.010487 3.913430 5.201228 5.944771 4.178510 13 C 5.409876 4.514466 5.340900 6.435343 5.024876 14 H 5.881776 4.699757 6.175437 6.750583 4.764209 15 H 6.477033 5.580400 6.372451 7.506777 6.057739 16 H 4.916401 4.233847 4.661671 5.979059 4.943735 6 7 8 9 10 6 C 0.000000 7 C 1.545973 0.000000 8 H 1.082593 2.172172 0.000000 9 H 1.086290 2.155048 1.756383 0.000000 10 H 2.155854 1.087707 2.514348 3.043530 0.000000 11 H 2.156761 1.086507 3.054720 2.471743 1.755267 12 C 2.588897 1.519734 2.830409 2.833877 2.127276 13 C 3.033629 2.537945 2.857251 3.130226 3.081470 14 H 3.505486 2.193692 3.874942 3.682781 2.658229 15 H 4.092894 3.503707 3.899434 4.089864 4.002469 16 H 2.773812 2.829757 2.272692 2.871034 3.336217 11 12 13 14 15 11 H 0.000000 12 C 2.125064 0.000000 13 C 3.311587 1.312205 0.000000 14 H 2.373187 1.076357 2.057016 0.000000 15 H 4.161337 2.077083 1.073526 2.375742 0.000000 16 H 3.740277 2.097291 1.071857 3.034527 1.822952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879256 0.441567 -0.183914 2 6 0 1.849645 -0.308523 0.131460 3 1 0 2.775337 1.496521 -0.359877 4 1 0 3.866352 0.031080 -0.278245 5 1 0 1.992555 -1.363048 0.293525 6 6 0 0.432771 0.207855 0.307430 7 6 0 -0.607652 -0.839417 -0.151672 8 1 0 0.319581 1.121827 -0.261647 9 1 0 0.256271 0.437031 1.354499 10 1 0 -0.403457 -1.101240 -1.187460 11 1 0 -0.485798 -1.738595 0.445929 12 6 0 -2.058509 -0.398500 -0.050683 13 6 0 -2.514784 0.831816 -0.046825 14 1 0 -2.762067 -1.208688 0.033848 15 1 0 -3.567811 1.026241 0.029278 16 1 0 -1.875314 1.690078 -0.104629 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5223583 1.5252510 1.3908625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3722700880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688018144 A.U. after 11 cycles Convg = 0.7733D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002657808 0.001975837 -0.002539432 2 6 0.003478717 -0.003964238 0.002335680 3 1 -0.000600755 0.000748180 -0.000342100 4 1 -0.000684578 -0.000047729 -0.000539106 5 1 -0.000131483 -0.000503270 0.001379196 6 6 0.002385406 0.002553126 0.000241838 7 6 -0.001106587 -0.003442918 -0.002563755 8 1 -0.000580771 -0.000987740 0.000454771 9 1 0.000216104 -0.000390382 -0.000410846 10 1 0.001013685 0.001474751 0.001681218 11 1 -0.000211095 0.001108505 -0.001448700 12 6 0.001613802 0.005487385 0.005416957 13 6 -0.002553085 -0.003695992 -0.000217846 14 1 0.001058335 0.000313295 -0.001783498 15 1 -0.000770683 -0.000323035 -0.000876021 16 1 -0.000469204 -0.000305776 -0.000788358 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487385 RMS 0.001973537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005982189 RMS 0.001338071 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.77D-03 DEPred=-2.20D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1737D+00 Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00244 0.01252 0.01297 Eigenvalues --- 0.02678 0.02681 0.02682 0.02742 0.03768 Eigenvalues --- 0.04113 0.05283 0.05387 0.09012 0.09652 Eigenvalues --- 0.12570 0.13023 0.15378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16038 0.16335 0.21360 0.21998 Eigenvalues --- 0.22143 0.24589 0.28156 0.28540 0.31087 Eigenvalues --- 0.37098 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37847 Eigenvalues --- 0.53963 0.58029 RFO step: Lambda=-2.02415937D-03 EMin= 1.91500658D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14184218 RMS(Int)= 0.01101871 Iteration 2 RMS(Cart)= 0.01554225 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00011997 RMS(Int)= 0.00008874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47993 0.00574 -0.00165 0.00858 0.00693 2.48686 R2 2.03063 0.00013 0.00075 0.00057 0.00132 2.03195 R3 2.02805 0.00007 0.00018 0.00043 0.00061 2.02866 R4 2.03417 0.00033 0.00111 0.00122 0.00234 2.03651 R5 2.86911 -0.00158 -0.00303 -0.00708 -0.01012 2.85900 R6 2.92147 -0.00148 -0.00319 -0.00434 -0.00754 2.91393 R7 2.04580 0.00028 0.00279 0.00110 0.00389 2.04969 R8 2.05279 -0.00023 0.00141 0.00030 0.00170 2.05449 R9 2.05547 -0.00021 0.00151 0.00045 0.00196 2.05743 R10 2.05320 -0.00082 0.00144 -0.00147 -0.00003 2.05317 R11 2.87188 -0.00184 -0.01028 -0.00582 -0.01611 2.85577 R12 2.47971 0.00598 -0.00293 0.00945 0.00652 2.48623 R13 2.03402 0.00027 0.00124 0.00100 0.00224 2.03626 R14 2.02867 -0.00002 0.00046 0.00011 0.00057 2.02924 R15 2.02552 0.00070 0.00247 0.00152 0.00400 2.02951 A1 2.12307 0.00078 0.00309 0.00560 0.00869 2.13175 A2 2.12249 0.00049 0.00148 0.00409 0.00557 2.12805 A3 2.03763 -0.00127 -0.00457 -0.00969 -0.01426 2.02337 A4 2.08514 0.00008 0.00044 0.00104 0.00148 2.08661 A5 2.17199 0.00112 0.00366 0.00791 0.01157 2.18356 A6 2.02599 -0.00121 -0.00411 -0.00891 -0.01303 2.01296 A7 1.94253 0.00064 -0.00089 0.00702 0.00612 1.94864 A8 1.90052 0.00050 0.00595 0.00523 0.01119 1.91171 A9 1.91251 -0.00035 0.00093 -0.00104 -0.00012 1.91239 A10 1.92350 -0.00069 -0.00224 -0.00436 -0.00667 1.91683 A11 1.89633 0.00022 -0.00055 0.00157 0.00098 1.89731 A12 1.88766 -0.00036 -0.00324 -0.00891 -0.01220 1.87545 A13 1.89601 0.00073 0.00088 0.00433 0.00510 1.90111 A14 1.89844 0.00080 0.00623 -0.00134 0.00497 1.90340 A15 2.01110 -0.00278 -0.01071 -0.00347 -0.01416 1.99694 A16 1.87916 -0.00147 0.00027 -0.02006 -0.01986 1.85930 A17 1.88845 0.00164 -0.00055 0.01534 0.01469 1.90313 A18 1.88665 0.00109 0.00461 0.00369 0.00841 1.89505 A19 2.21953 -0.00222 -0.00394 -0.00461 -0.00892 2.21061 A20 1.99419 0.00112 -0.00321 0.00260 -0.00097 1.99322 A21 2.06943 0.00110 0.00721 0.00245 0.00929 2.07872 A22 2.10725 0.00122 0.00300 0.00819 0.01106 2.11831 A23 2.14498 -0.00015 -0.00005 0.00112 0.00095 2.14593 A24 2.03087 -0.00106 -0.00295 -0.00891 -0.01198 2.01889 D1 3.13425 -0.00009 -0.00034 -0.00425 -0.00459 3.12966 D2 -0.02059 -0.00007 -0.00180 -0.00104 -0.00284 -0.02342 D3 -0.00779 0.00005 -0.00057 0.00112 0.00055 -0.00724 D4 3.12056 0.00007 -0.00204 0.00433 0.00230 3.12286 D5 2.55146 -0.00102 -0.01128 -0.18240 -0.19365 2.35781 D6 0.42761 -0.00090 -0.01188 -0.18495 -0.19685 0.23076 D7 -1.63389 -0.00056 -0.01193 -0.17664 -0.18857 -1.82246 D8 -0.60297 -0.00099 -0.01269 -0.17921 -0.19188 -0.79485 D9 -2.72682 -0.00087 -0.01328 -0.18177 -0.19508 -2.92190 D10 1.49487 -0.00054 -0.01334 -0.17346 -0.18680 1.30807 D11 -0.99126 0.00014 0.00625 -0.06299 -0.05673 -1.04799 D12 1.04955 -0.00076 0.01035 -0.08525 -0.07484 0.97470 D13 -3.11270 -0.00064 0.01396 -0.08385 -0.06991 3.10057 D14 1.11917 0.00074 0.01166 -0.05469 -0.04306 1.07611 D15 -3.12321 -0.00016 0.01576 -0.07695 -0.06118 3.09879 D16 -1.00227 -0.00004 0.01937 -0.07555 -0.05625 -1.05852 D17 -3.09863 0.00003 0.00602 -0.06711 -0.06107 3.12348 D18 -1.05782 -0.00087 0.01012 -0.08936 -0.07919 -1.13701 D19 1.06312 -0.00075 0.01373 -0.08797 -0.07426 0.98885 D20 0.41549 -0.00020 -0.03360 -0.09932 -0.13289 0.28260 D21 -2.71657 -0.00091 -0.02529 -0.15617 -0.18140 -2.89797 D22 -1.71003 -0.00050 -0.02666 -0.11421 -0.14090 -1.85093 D23 1.44109 -0.00121 -0.01836 -0.17105 -0.18941 1.25169 D24 2.54279 -0.00022 -0.02909 -0.10062 -0.12976 2.41303 D25 -0.58927 -0.00093 -0.02079 -0.15747 -0.17827 -0.76753 D26 3.14116 -0.00076 0.00466 -0.04496 -0.04032 3.10084 D27 -0.01507 0.00005 -0.00187 -0.01128 -0.01317 -0.02824 D28 -0.01033 -0.00003 -0.00380 0.01405 0.01026 -0.00007 D29 3.11662 0.00079 -0.01034 0.04773 0.03741 -3.12915 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.492250 0.001800 NO RMS Displacement 0.143757 0.001200 NO Predicted change in Energy=-1.586336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410861 0.645771 0.476103 2 6 0 -0.453797 0.072507 1.174119 3 1 0 -1.965494 0.115668 -0.277265 4 1 0 -1.682185 1.674101 0.622282 5 1 0 0.082980 0.646397 1.911615 6 6 0 -0.028769 -1.373651 1.044135 7 6 0 1.506330 -1.514210 1.006279 8 1 0 -0.459421 -1.798700 0.143945 9 1 0 -0.410329 -1.942674 1.888296 10 1 0 1.890639 -0.960659 0.151145 11 1 0 1.927347 -1.046380 1.891910 12 6 0 2.001450 -2.940152 0.933473 13 6 0 1.295346 -4.001127 0.606825 14 1 0 3.052014 -3.054305 1.144134 15 1 0 1.744503 -4.974630 0.546413 16 1 0 0.247884 -3.956705 0.373878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315990 0.000000 3 H 1.075263 2.096093 0.000000 4 H 1.073521 2.092502 1.821582 0.000000 5 H 2.071776 1.077673 3.044522 2.415443 0.000000 6 C 2.512151 1.512917 2.777602 3.492926 2.201273 7 C 3.668324 2.527438 4.044447 4.525418 2.741128 8 H 2.644051 2.136050 2.471939 3.712722 3.065511 9 H 3.113743 2.138432 3.368229 4.037507 2.635751 10 H 3.685935 2.758676 4.026385 4.464191 2.991574 11 H 4.001439 2.727083 4.605420 4.694858 2.503512 12 C 4.971106 3.893876 5.151754 5.912473 4.183375 13 C 5.379061 4.469431 5.325664 6.408911 4.977126 14 H 5.835587 4.697719 6.102827 6.711393 4.806182 15 H 6.445942 5.540770 6.352453 7.480211 6.018337 16 H 4.893329 4.167409 4.680519 5.957588 4.855964 6 7 8 9 10 6 C 0.000000 7 C 1.541985 0.000000 8 H 1.084652 2.165348 0.000000 9 H 1.087190 2.152932 1.750971 0.000000 10 H 2.156877 1.088745 2.495025 3.045734 0.000000 11 H 2.156901 1.086491 3.052545 2.503614 1.743261 12 C 2.566703 1.511210 2.825271 2.779088 2.131363 13 C 2.974584 2.527614 2.853795 2.964578 3.131527 14 H 3.510815 2.186329 3.860971 3.711781 2.591944 15 H 4.044659 3.498958 3.886617 3.954328 4.036032 16 H 2.682900 2.819468 2.282572 2.604425 3.424113 11 12 13 14 15 11 H 0.000000 12 C 2.123786 0.000000 13 C 3.283503 1.315655 0.000000 14 H 2.419878 1.077541 2.066653 0.000000 15 H 4.156314 2.086848 1.073825 2.398855 0.000000 16 H 3.687142 2.102741 1.073972 3.044794 1.818188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.861299 0.397394 -0.247423 2 6 0 1.835370 -0.263613 0.244885 3 1 0 2.754668 1.370595 -0.692056 4 1 0 3.856205 -0.005592 -0.232832 5 1 0 1.988165 -1.241506 0.671217 6 6 0 0.410560 0.243728 0.282827 7 6 0 -0.591174 -0.839637 -0.165022 8 1 0 0.319031 1.115861 -0.355511 9 1 0 0.160795 0.552650 1.294839 10 1 0 -0.355545 -1.138440 -1.185102 11 1 0 -0.459064 -1.722651 0.454087 12 6 0 -2.040407 -0.416656 -0.097454 13 6 0 -2.495704 0.813448 0.004987 14 1 0 -2.742290 -1.230218 -0.178524 15 1 0 -3.549269 1.021011 0.009239 16 1 0 -1.852357 1.670310 0.077841 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5016828 1.5421025 1.4154924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9693308294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689684257 A.U. after 13 cycles Convg = 0.3308D-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 0.000111922 0.000330498 -0.001695416 2 6 0.000486441 -0.000615542 0.000935812 3 1 0.000402441 -0.000456510 0.000635767 4 1 0.000499701 0.000013932 0.000327034 5 1 -0.001106286 -0.000251130 0.000480302 6 6 -0.001465720 0.000845037 -0.001423977 7 6 -0.001790360 0.000906083 0.000266779 8 1 -0.000221969 0.000710290 0.000623843 9 1 0.000696271 0.000734292 0.000214474 10 1 0.000172489 -0.000745131 0.000815480 11 1 -0.000355487 0.000109304 0.000305187 12 6 0.003429718 0.000640230 -0.002298679 13 6 -0.001349332 -0.001850615 -0.000454961 14 1 -0.000639654 -0.000911484 -0.000292894 15 1 0.000160613 0.000314278 0.000939202 16 1 0.000969212 0.000226467 0.000622047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429718 RMS 0.000981472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003198145 RMS 0.000768855 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 Update second derivatives using D2CorX and points 3 4 DE= -1.67D-03 DEPred=-1.59D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.4270D+00 1.9459D+00 Trust test= 1.05D+00 RLast= 6.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00226 0.00249 0.01262 0.01548 Eigenvalues --- 0.02681 0.02681 0.02705 0.02940 0.03872 Eigenvalues --- 0.04049 0.05308 0.05446 0.09078 0.09600 Eigenvalues --- 0.12624 0.12989 0.15909 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.16358 0.21735 0.22011 Eigenvalues --- 0.22143 0.25730 0.28013 0.28550 0.33884 Eigenvalues --- 0.37116 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37372 0.39810 Eigenvalues --- 0.54300 0.57425 RFO step: Lambda=-1.41677411D-03 EMin= 1.11373302D-03 Quartic linear search produced a step of 0.54943. Iteration 1 RMS(Cart)= 0.15785248 RMS(Int)= 0.02491956 Iteration 2 RMS(Cart)= 0.04407069 RMS(Int)= 0.00088521 Iteration 3 RMS(Cart)= 0.00126039 RMS(Int)= 0.00012044 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012044 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48686 -0.00040 0.00381 -0.00398 -0.00018 2.48668 R2 2.03195 -0.00043 0.00072 -0.00089 -0.00017 2.03178 R3 2.02866 -0.00007 0.00033 -0.00002 0.00031 2.02897 R4 2.03651 -0.00036 0.00129 -0.00044 0.00084 2.03735 R5 2.85900 -0.00099 -0.00556 -0.00620 -0.01176 2.84724 R6 2.91393 0.00072 -0.00414 0.00212 -0.00202 2.91191 R7 2.04969 -0.00071 0.00214 -0.00055 0.00159 2.05128 R8 2.05449 -0.00046 0.00093 -0.00017 0.00076 2.05526 R9 2.05743 -0.00096 0.00108 -0.00170 -0.00062 2.05681 R10 2.05317 0.00016 -0.00002 0.00199 0.00198 2.05515 R11 2.85577 0.00241 -0.00885 0.00503 -0.00382 2.85196 R12 2.48623 0.00090 0.00358 -0.00168 0.00191 2.48813 R13 2.03626 -0.00058 0.00123 -0.00113 0.00010 2.03636 R14 2.02924 -0.00027 0.00031 -0.00053 -0.00022 2.02902 R15 2.02951 -0.00107 0.00220 -0.00239 -0.00019 2.02932 A1 2.13175 -0.00057 0.00477 -0.00253 0.00224 2.13399 A2 2.12805 -0.00031 0.00306 -0.00120 0.00186 2.12991 A3 2.02337 0.00088 -0.00784 0.00375 -0.00409 2.01928 A4 2.08661 0.00012 0.00081 -0.00002 0.00079 2.08740 A5 2.18356 -0.00083 0.00636 -0.00151 0.00484 2.18840 A6 2.01296 0.00072 -0.00716 0.00158 -0.00558 2.00738 A7 1.94864 -0.00015 0.00336 -0.00236 0.00099 1.94963 A8 1.91171 -0.00016 0.00615 -0.00146 0.00470 1.91641 A9 1.91239 -0.00021 -0.00007 -0.00313 -0.00320 1.90919 A10 1.91683 0.00012 -0.00366 0.00095 -0.00274 1.91409 A11 1.89731 0.00019 0.00054 0.00154 0.00207 1.89938 A12 1.87545 0.00024 -0.00671 0.00474 -0.00198 1.87347 A13 1.90111 -0.00079 0.00280 -0.00469 -0.00186 1.89925 A14 1.90340 -0.00089 0.00273 -0.00008 0.00260 1.90601 A15 1.99694 0.00320 -0.00778 0.01700 0.00920 2.00614 A16 1.85930 0.00043 -0.01091 -0.00238 -0.01330 1.84601 A17 1.90313 -0.00125 0.00807 -0.01047 -0.00238 1.90075 A18 1.89505 -0.00087 0.00462 -0.00063 0.00393 1.89899 A19 2.21061 0.00079 -0.00490 0.00646 0.00104 2.21165 A20 1.99322 0.00062 -0.00054 0.00218 0.00113 1.99435 A21 2.07872 -0.00139 0.00511 -0.00616 -0.00157 2.07715 A22 2.11831 -0.00046 0.00608 -0.00217 0.00370 2.12200 A23 2.14593 -0.00010 0.00052 0.00060 0.00091 2.14683 A24 2.01889 0.00057 -0.00658 0.00206 -0.00474 2.01415 D1 3.12966 0.00021 -0.00252 0.00730 0.00477 3.13443 D2 -0.02342 0.00030 -0.00156 0.01330 0.01175 -0.01167 D3 -0.00724 0.00005 0.00030 -0.00002 0.00027 -0.00696 D4 3.12286 0.00014 0.00126 0.00599 0.00726 3.13012 D5 2.35781 -0.00071 -0.10640 -0.15901 -0.26538 2.09242 D6 0.23076 -0.00065 -0.10816 -0.15764 -0.26581 -0.03506 D7 -1.82246 -0.00072 -0.10361 -0.16069 -0.26429 -2.08675 D8 -0.79485 -0.00063 -0.10542 -0.15323 -0.25865 -1.05350 D9 -2.92190 -0.00057 -0.10718 -0.15187 -0.25908 3.10221 D10 1.30807 -0.00063 -0.10263 -0.15492 -0.25756 1.05051 D11 -1.04799 0.00004 -0.03117 -0.00586 -0.03702 -1.08501 D12 0.97470 -0.00037 -0.04112 -0.01132 -0.05245 0.92225 D13 3.10057 0.00004 -0.03841 -0.00051 -0.03891 3.06166 D14 1.07611 -0.00019 -0.02366 -0.00863 -0.03230 1.04381 D15 3.09879 -0.00060 -0.03361 -0.01409 -0.04772 3.05107 D16 -1.05852 -0.00019 -0.03090 -0.00328 -0.03418 -1.09270 D17 3.12348 0.00028 -0.03356 -0.00149 -0.03504 3.08845 D18 -1.13701 -0.00013 -0.04351 -0.00695 -0.05046 -1.18748 D19 0.98885 0.00028 -0.04080 0.00387 -0.03692 0.95193 D20 0.28260 -0.00094 -0.07302 -0.17029 -0.24337 0.03923 D21 -2.89797 -0.00019 -0.09967 -0.09456 -0.19420 -3.09217 D22 -1.85093 -0.00119 -0.07741 -0.16810 -0.24554 -2.09647 D23 1.25169 -0.00045 -0.10406 -0.09237 -0.19638 1.05531 D24 2.41303 -0.00056 -0.07129 -0.15929 -0.23062 2.18241 D25 -0.76753 0.00018 -0.09795 -0.08356 -0.18145 -0.94899 D26 3.10084 0.00112 -0.02215 0.07183 0.04961 -3.13274 D27 -0.02824 0.00011 -0.00724 0.02219 0.01489 -0.01336 D28 -0.00007 0.00030 0.00564 -0.00740 -0.00170 -0.00177 D29 -3.12915 -0.00071 0.02056 -0.05705 -0.03642 3.11761 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.702964 0.001800 NO RMS Displacement 0.193240 0.001200 NO Predicted change in Energy=-1.418918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303044 0.701602 0.443136 2 6 0 -0.528321 0.009017 1.250425 3 1 0 -1.672640 0.299365 -0.482932 4 1 0 -1.606522 1.706603 0.668244 5 1 0 -0.176760 0.457368 2.165700 6 6 0 -0.068970 -1.406854 1.017110 7 6 0 1.467295 -1.503194 0.946117 8 1 0 -0.501798 -1.786996 0.097084 9 1 0 -0.423223 -2.039569 1.827690 10 1 0 1.817435 -0.912985 0.101305 11 1 0 1.896221 -1.037200 1.830203 12 6 0 2.012046 -2.905191 0.822398 13 6 0 1.311940 -4.016458 0.729989 14 1 0 3.088045 -2.963826 0.822015 15 1 0 1.787598 -4.975971 0.652934 16 1 0 0.238337 -4.034461 0.745870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315897 0.000000 3 H 1.075173 2.097211 0.000000 4 H 1.073685 2.093621 1.819311 0.000000 5 H 2.072533 1.078120 3.045961 2.418095 0.000000 6 C 2.509575 1.506695 2.780839 3.489897 2.192305 7 C 3.576156 2.522274 3.892376 4.452904 2.834449 8 H 2.637208 2.134610 2.461746 3.708351 3.069526 9 H 3.194540 2.130958 3.517190 4.096133 2.531736 10 H 3.530032 2.770042 3.740555 4.348234 3.180630 11 H 3.896496 2.703537 4.458000 4.598674 2.577506 12 C 4.913513 3.889637 5.054698 5.863994 4.231091 13 C 5.401899 4.456665 5.385650 6.424536 4.928754 14 H 5.732414 4.701003 5.917383 6.623859 4.916198 15 H 6.467682 5.529067 6.410352 7.495137 5.972297 16 H 4.989769 4.146330 4.893244 6.030700 4.729138 6 7 8 9 10 6 C 0.000000 7 C 1.540919 0.000000 8 H 1.085493 2.163036 0.000000 9 H 1.087595 2.153817 1.750703 0.000000 10 H 2.154328 1.088417 2.478457 3.044691 0.000000 11 H 2.158642 1.087537 3.052275 2.526770 1.735144 12 C 2.571683 1.509190 2.845320 2.773165 2.127612 13 C 2.966376 2.527319 2.942909 2.850233 3.206605 14 H 3.525474 2.185333 3.846742 3.767577 2.517900 15 H 4.039563 3.499819 3.964828 3.858787 4.100371 16 H 2.659385 2.820948 2.453532 2.363808 3.557053 11 12 13 14 15 11 H 0.000000 12 C 2.125670 0.000000 13 C 3.229215 1.316663 0.000000 14 H 2.479672 1.077595 2.066652 0.000000 15 H 4.112381 2.089791 1.073710 2.401765 0.000000 16 H 3.592760 2.104079 1.073872 3.045142 1.815293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.842977 0.277689 -0.343484 2 6 0 1.826065 -0.137807 0.380972 3 1 0 2.730283 1.005213 -1.127069 4 1 0 3.840019 -0.089532 -0.189033 5 1 0 1.987017 -0.874149 1.151840 6 6 0 0.402626 0.335276 0.239044 7 6 0 -0.551177 -0.823909 -0.108775 8 1 0 0.344064 1.099720 -0.529390 9 1 0 0.078053 0.788711 1.172807 10 1 0 -0.258922 -1.242705 -1.069945 11 1 0 -0.419553 -1.624944 0.614933 12 6 0 -2.012731 -0.451473 -0.161739 13 6 0 -2.526426 0.747788 0.015722 14 1 0 -2.673898 -1.279370 -0.358350 15 1 0 -3.585344 0.918718 -0.032541 16 1 0 -1.929729 1.612945 0.236303 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7189595 1.5371821 1.4388204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3087636010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690736617 A.U. after 13 cycles Convg = 0.3591D-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 -0.000367960 0.000514665 -0.001650277 2 6 0.000339685 0.001536553 0.002419037 3 1 0.000336921 -0.001079747 0.000716022 4 1 0.000878733 -0.000035559 0.000605746 5 1 -0.000705347 0.000231530 -0.000515906 6 6 -0.002478375 -0.002979034 -0.002043989 7 6 0.000397012 0.003812465 -0.001279297 8 1 0.000633026 0.000328920 0.000528401 9 1 0.000424575 0.001389857 0.000100920 10 1 -0.000712349 -0.000808367 0.000193118 11 1 -0.000195212 -0.001040667 0.000928167 12 6 0.001412344 -0.001831448 0.000927681 13 6 -0.001145601 -0.001242885 0.001535835 14 1 -0.000603433 -0.000348316 -0.001065288 15 1 0.000918890 0.000685573 -0.000400488 16 1 0.000867091 0.000866459 -0.000999682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003812465 RMS 0.001240288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002261041 RMS 0.000768860 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 4 5 DE= -1.05D-03 DEPred=-1.42D-03 R= 7.42D-01 SS= 1.41D+00 RLast= 8.45D-01 DXNew= 2.4000D+00 2.5337D+00 Trust test= 7.42D-01 RLast= 8.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00225 0.00305 0.01268 0.01603 Eigenvalues --- 0.02681 0.02683 0.02690 0.03186 0.03853 Eigenvalues --- 0.04038 0.05283 0.05460 0.09088 0.09700 Eigenvalues --- 0.12644 0.13072 0.15949 0.16000 0.16001 Eigenvalues --- 0.16006 0.16034 0.16275 0.21699 0.21940 Eigenvalues --- 0.22282 0.25476 0.28177 0.28550 0.32923 Eigenvalues --- 0.37041 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37346 0.38524 Eigenvalues --- 0.54169 0.57501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04302788D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02751 -0.02751 Iteration 1 RMS(Cart)= 0.07874396 RMS(Int)= 0.00201713 Iteration 2 RMS(Cart)= 0.00321654 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00005663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48668 -0.00061 0.00000 -0.00197 -0.00198 2.48470 R2 2.03178 -0.00033 0.00000 -0.00075 -0.00076 2.03102 R3 2.02897 -0.00015 0.00001 -0.00034 -0.00033 2.02864 R4 2.03735 -0.00057 0.00002 -0.00119 -0.00117 2.03618 R5 2.84724 0.00119 -0.00032 0.00182 0.00150 2.84874 R6 2.91191 0.00094 -0.00006 0.00248 0.00242 2.91434 R7 2.05128 -0.00082 0.00004 -0.00129 -0.00125 2.05004 R8 2.05526 -0.00087 0.00002 -0.00189 -0.00187 2.05339 R9 2.05681 -0.00082 -0.00002 -0.00194 -0.00196 2.05485 R10 2.05515 0.00023 0.00005 0.00144 0.00149 2.05664 R11 2.85196 0.00226 -0.00011 0.00509 0.00498 2.85694 R12 2.48813 -0.00061 0.00005 -0.00201 -0.00196 2.48618 R13 2.03636 -0.00058 0.00000 -0.00130 -0.00130 2.03506 R14 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 R15 2.02932 -0.00090 -0.00001 -0.00193 -0.00193 2.02739 A1 2.13399 -0.00099 0.00006 -0.00529 -0.00523 2.12877 A2 2.12991 -0.00049 0.00005 -0.00244 -0.00239 2.12752 A3 2.01928 0.00148 -0.00011 0.00773 0.00761 2.02690 A4 2.08740 0.00025 0.00002 0.00023 0.00018 2.08758 A5 2.18840 -0.00183 0.00013 -0.00679 -0.00673 2.18167 A6 2.00738 0.00159 -0.00015 0.00664 0.00642 2.01379 A7 1.94963 -0.00160 0.00003 -0.00987 -0.00986 1.93978 A8 1.91641 0.00062 0.00013 0.00364 0.00376 1.92017 A9 1.90919 0.00004 -0.00009 -0.00322 -0.00332 1.90588 A10 1.91409 0.00013 -0.00008 -0.00105 -0.00113 1.91296 A11 1.89938 0.00069 0.00006 0.00379 0.00382 1.90320 A12 1.87347 0.00018 -0.00005 0.00739 0.00733 1.88080 A13 1.89925 -0.00075 -0.00005 -0.00346 -0.00350 1.89575 A14 1.90601 -0.00051 0.00007 -0.00084 -0.00076 1.90525 A15 2.00614 0.00189 0.00025 0.00741 0.00767 2.01381 A16 1.84601 0.00085 -0.00037 0.00628 0.00591 1.85191 A17 1.90075 -0.00064 -0.00007 -0.00420 -0.00426 1.89649 A18 1.89899 -0.00091 0.00011 -0.00517 -0.00507 1.89392 A19 2.21165 0.00077 0.00003 0.00372 0.00361 2.21526 A20 1.99435 0.00010 0.00003 -0.00001 -0.00012 1.99423 A21 2.07715 -0.00086 -0.00004 -0.00344 -0.00362 2.07353 A22 2.12200 -0.00098 0.00010 -0.00508 -0.00519 2.11681 A23 2.14683 -0.00026 0.00002 -0.00094 -0.00113 2.14571 A24 2.01415 0.00127 -0.00013 0.00673 0.00639 2.02054 D1 3.13443 0.00023 0.00013 0.00322 0.00337 3.13780 D2 -0.01167 0.00053 0.00032 0.02683 0.02713 0.01546 D3 -0.00696 0.00020 0.00001 0.00108 0.00111 -0.00586 D4 3.13012 0.00050 0.00020 0.02469 0.02487 -3.12820 D5 2.09242 -0.00040 -0.00730 -0.12266 -0.12999 1.96243 D6 -0.03506 0.00007 -0.00731 -0.11722 -0.12454 -0.15960 D7 -2.08675 -0.00053 -0.00727 -0.12641 -0.13369 -2.22044 D8 -1.05350 -0.00012 -0.00712 -0.10002 -0.10713 -1.16063 D9 3.10221 0.00036 -0.00713 -0.09457 -0.10169 3.00052 D10 1.05051 -0.00024 -0.00709 -0.10377 -0.11083 0.93968 D11 -1.08501 -0.00005 -0.00102 0.06724 0.06621 -1.01880 D12 0.92225 0.00027 -0.00144 0.07236 0.07091 0.99316 D13 3.06166 0.00003 -0.00107 0.07020 0.06912 3.13078 D14 1.04381 -0.00025 -0.00089 0.06452 0.06363 1.10744 D15 3.05107 0.00008 -0.00131 0.06964 0.06833 3.11940 D16 -1.09270 -0.00016 -0.00094 0.06747 0.06654 -1.02617 D17 3.08845 0.00044 -0.00096 0.07500 0.07404 -3.12070 D18 -1.18748 0.00077 -0.00139 0.08013 0.07874 -1.10873 D19 0.95193 0.00053 -0.00102 0.07796 0.07695 1.02888 D20 0.03923 0.00017 -0.00670 -0.02663 -0.03331 0.00592 D21 -3.09217 -0.00032 -0.00534 -0.05807 -0.06343 3.12759 D22 -2.09647 0.00031 -0.00676 -0.02407 -0.03081 -2.12728 D23 1.05531 -0.00017 -0.00540 -0.05552 -0.06093 0.99439 D24 2.18241 0.00014 -0.00635 -0.02650 -0.03284 2.14957 D25 -0.94899 -0.00035 -0.00499 -0.05794 -0.06295 -1.01194 D26 -3.13274 -0.00064 0.00137 -0.02710 -0.02571 3.12474 D27 -0.01336 0.00063 0.00041 0.01387 0.01429 0.00094 D28 -0.00177 -0.00013 -0.00005 0.00571 0.00564 0.00387 D29 3.11761 0.00115 -0.00100 0.04667 0.04564 -3.11993 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.236150 0.001800 NO RMS Displacement 0.078759 0.001200 NO Predicted change in Energy=-2.623111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242041 0.699600 0.396829 2 6 0 -0.554984 0.003440 1.275546 3 1 0 -1.547675 0.283116 -0.545647 4 1 0 -1.531777 1.716827 0.580470 5 1 0 -0.265259 0.460165 2.207465 6 6 0 -0.098100 -1.420340 1.084160 7 6 0 1.437732 -1.501037 0.969731 8 1 0 -0.552053 -1.839317 0.192392 9 1 0 -0.422270 -2.016751 1.932642 10 1 0 1.756285 -0.885159 0.132104 11 1 0 1.885837 -1.058637 1.857389 12 6 0 2.001974 -2.892005 0.789561 13 6 0 1.323484 -4.016785 0.716093 14 1 0 3.074449 -2.926046 0.698071 15 1 0 1.818766 -4.958136 0.571365 16 1 0 0.253270 -4.057683 0.779117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314849 0.000000 3 H 1.074771 2.092940 0.000000 4 H 1.073509 2.091160 1.823162 0.000000 5 H 2.071192 1.077502 3.042296 2.414619 0.000000 6 C 2.505029 1.507489 2.767545 3.485822 2.196829 7 C 3.514570 2.515530 3.793709 4.395925 2.877234 8 H 2.638935 2.137518 2.457781 3.708992 3.070893 9 H 3.226346 2.128512 3.563403 4.122982 2.497057 10 H 3.401691 2.727459 3.569365 4.216956 3.194317 11 H 3.874049 2.724731 4.400443 4.584083 2.656413 12 C 4.855666 3.893304 4.946128 5.811406 4.288104 13 C 5.378488 4.472565 5.322095 6.406654 4.979094 14 H 5.645187 4.699803 5.762776 6.541209 4.989824 15 H 6.434981 5.545070 6.328615 7.468691 6.031415 16 H 5.001384 4.170424 4.882719 6.047381 4.766550 6 7 8 9 10 6 C 0.000000 7 C 1.542201 0.000000 8 H 1.084834 2.162853 0.000000 9 H 1.086606 2.157027 1.754080 0.000000 10 H 2.152109 1.087382 2.498495 3.044428 0.000000 11 H 2.159796 1.088326 3.053684 2.500201 1.738818 12 C 2.581258 1.511827 2.826272 2.819514 2.126039 13 C 2.982935 2.531082 2.921176 2.920237 3.214878 14 H 3.532886 2.187074 3.819451 3.818118 2.494613 15 H 4.056271 3.500773 3.935916 3.940439 4.097071 16 H 2.678076 2.824132 2.431859 2.439749 3.569676 11 12 13 14 15 11 H 0.000000 12 C 2.124848 0.000000 13 C 3.220161 1.315628 0.000000 14 H 2.498806 1.076909 2.062987 0.000000 15 H 4.106634 2.085682 1.073495 2.392108 0.000000 16 H 3.580813 2.101637 1.072848 3.040760 1.817898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.803381 0.251356 -0.413807 2 6 0 1.837333 -0.099543 0.406223 3 1 0 2.635863 0.922485 -1.236399 4 1 0 3.805941 -0.114848 -0.298969 5 1 0 2.047094 -0.777897 1.216685 6 6 0 0.404837 0.358039 0.300881 7 6 0 -0.527823 -0.813900 -0.066662 8 1 0 0.318732 1.139863 -0.446248 9 1 0 0.091800 0.774746 1.254336 10 1 0 -0.195590 -1.239069 -1.010724 11 1 0 -0.419063 -1.603104 0.674810 12 6 0 -1.993845 -0.463453 -0.183233 13 6 0 -2.539393 0.721318 -0.011267 14 1 0 -2.626657 -1.291768 -0.453743 15 1 0 -3.595438 0.871593 -0.132012 16 1 0 -1.969611 1.595097 0.239454 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4908017 1.5431272 1.4564120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4371766331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690905547 A.U. after 11 cycles Convg = 0.3635D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001105106 0.000868582 -0.001456379 2 6 0.001418969 0.000897108 0.001659438 3 1 0.000032915 -0.000346725 0.000194984 4 1 0.000180749 -0.000048888 0.000173027 5 1 -0.000179788 -0.000040631 -0.000290015 6 6 -0.001467606 -0.002458736 -0.000150490 7 6 0.001384474 0.001958356 0.000208397 8 1 0.000351331 0.000590529 0.000295467 9 1 0.000346339 -0.000249810 -0.000477200 10 1 -0.000399196 -0.000413613 0.000066684 11 1 -0.000409640 -0.000296309 0.000011600 12 6 0.000515282 0.000256781 -0.001226666 13 6 -0.001099287 -0.001142142 -0.001111432 14 1 0.000052230 0.000000923 0.000863298 15 1 0.000302719 0.000110304 0.000442771 16 1 0.000075617 0.000314272 0.000796516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458736 RMS 0.000828650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001443589 RMS 0.000433277 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 5 6 DE= -1.69D-04 DEPred=-2.62D-04 R= 6.44D-01 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1587D+00 Trust test= 6.44D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00225 0.00323 0.01258 0.01673 Eigenvalues --- 0.02627 0.02682 0.02693 0.03650 0.03935 Eigenvalues --- 0.04182 0.05225 0.05317 0.09000 0.09774 Eigenvalues --- 0.12737 0.13105 0.14752 0.15997 0.16000 Eigenvalues --- 0.16002 0.16039 0.16274 0.20538 0.21949 Eigenvalues --- 0.22047 0.25867 0.27890 0.28551 0.33095 Eigenvalues --- 0.36804 0.37219 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37384 0.38239 Eigenvalues --- 0.54217 0.58375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.35019579D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74022 0.24639 0.01339 Iteration 1 RMS(Cart)= 0.02206303 RMS(Int)= 0.00019346 Iteration 2 RMS(Cart)= 0.00028348 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48470 0.00144 0.00052 0.00211 0.00263 2.48733 R2 2.03102 -0.00005 0.00020 -0.00047 -0.00027 2.03075 R3 2.02864 -0.00007 0.00008 -0.00034 -0.00026 2.02838 R4 2.03618 -0.00032 0.00029 -0.00130 -0.00101 2.03518 R5 2.84874 0.00119 -0.00023 0.00511 0.00488 2.85362 R6 2.91434 0.00038 -0.00060 0.00213 0.00153 2.91587 R7 2.05004 -0.00062 0.00030 -0.00218 -0.00187 2.04816 R8 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R9 2.05485 -0.00040 0.00052 -0.00184 -0.00133 2.05353 R10 2.05664 -0.00028 -0.00041 -0.00049 -0.00091 2.05573 R11 2.85694 0.00039 -0.00124 0.00407 0.00282 2.85976 R12 2.48618 0.00098 0.00048 0.00136 0.00185 2.48802 R13 2.03506 -0.00002 0.00034 -0.00070 -0.00037 2.03469 R14 2.02861 -0.00002 0.00011 -0.00025 -0.00014 2.02847 R15 2.02739 -0.00004 0.00051 -0.00095 -0.00045 2.02694 A1 2.12877 -0.00033 0.00133 -0.00404 -0.00272 2.12605 A2 2.12752 -0.00008 0.00060 -0.00164 -0.00105 2.12647 A3 2.02690 0.00041 -0.00192 0.00568 0.00376 2.03066 A4 2.08758 0.00025 -0.00006 0.00075 0.00071 2.08829 A5 2.18167 -0.00076 0.00168 -0.00625 -0.00454 2.17713 A6 2.01379 0.00051 -0.00159 0.00542 0.00385 2.01764 A7 1.93978 -0.00095 0.00255 -0.00764 -0.00509 1.93469 A8 1.92017 0.00010 -0.00104 -0.00020 -0.00125 1.91892 A9 1.90588 0.00069 0.00090 0.00322 0.00412 1.91000 A10 1.91296 0.00033 0.00033 -0.00014 0.00018 1.91314 A11 1.90320 -0.00007 -0.00102 0.00078 -0.00023 1.90297 A12 1.88080 -0.00006 -0.00188 0.00438 0.00250 1.88331 A13 1.89575 0.00012 0.00094 -0.00036 0.00057 1.89632 A14 1.90525 0.00006 0.00016 -0.00234 -0.00219 1.90306 A15 2.01381 -0.00089 -0.00211 -0.00168 -0.00381 2.01000 A16 1.85191 0.00014 -0.00136 0.00657 0.00522 1.85713 A17 1.89649 0.00039 0.00114 0.00145 0.00259 1.89908 A18 1.89392 0.00025 0.00126 -0.00286 -0.00161 1.89231 A19 2.21526 -0.00049 -0.00095 -0.00092 -0.00189 2.21337 A20 1.99423 0.00015 0.00002 0.00119 0.00119 1.99542 A21 2.07353 0.00034 0.00096 -0.00009 0.00086 2.07439 A22 2.11681 -0.00015 0.00130 -0.00321 -0.00190 2.11492 A23 2.14571 -0.00032 0.00028 -0.00225 -0.00196 2.14375 A24 2.02054 0.00048 -0.00160 0.00557 0.00398 2.02452 D1 3.13780 0.00017 -0.00094 0.00651 0.00557 -3.13982 D2 0.01546 0.00011 -0.00721 0.01148 0.00428 0.01974 D3 -0.00586 0.00009 -0.00029 0.00389 0.00359 -0.00227 D4 -3.12820 0.00003 -0.00656 0.00886 0.00230 -3.12589 D5 1.96243 0.00015 0.03732 -0.00642 0.03092 1.99335 D6 -0.15960 0.00031 0.03591 -0.00102 0.03489 -0.12471 D7 -2.22044 -0.00009 0.03827 -0.00816 0.03010 -2.19034 D8 -1.16063 0.00009 0.03129 -0.00160 0.02970 -1.13093 D9 3.00052 0.00025 0.02989 0.00380 0.03368 3.03420 D10 0.93968 -0.00015 0.03224 -0.00334 0.02889 0.96857 D11 -1.01880 -0.00002 -0.01670 -0.00611 -0.02281 -1.04161 D12 0.99316 0.00025 -0.01772 0.00024 -0.01748 0.97568 D13 3.13078 0.00000 -0.01743 -0.00655 -0.02399 3.10680 D14 1.10744 -0.00030 -0.01610 -0.01149 -0.02759 1.07985 D15 3.11940 -0.00003 -0.01711 -0.00514 -0.02226 3.09714 D16 -1.02617 -0.00029 -0.01683 -0.01194 -0.02876 -1.05493 D17 -3.12070 -0.00023 -0.01877 -0.00583 -0.02459 3.13789 D18 -1.10873 0.00004 -0.01978 0.00052 -0.01926 -1.12800 D19 1.02888 -0.00021 -0.01950 -0.00627 -0.02577 1.00312 D20 0.00592 -0.00021 0.01191 -0.00347 0.00843 0.01435 D21 3.12759 0.00031 0.01908 0.00721 0.02629 -3.12930 D22 -2.12728 -0.00005 0.01129 -0.00294 0.00835 -2.11894 D23 0.99439 0.00048 0.01846 0.00774 0.02620 1.02059 D24 2.14957 -0.00056 0.01162 -0.00995 0.00167 2.15124 D25 -1.01194 -0.00003 0.01878 0.00073 0.01952 -0.99242 D26 3.12474 0.00066 0.00602 0.00949 0.01550 3.14024 D27 0.00094 -0.00037 -0.00391 0.00158 -0.00233 -0.00140 D28 0.00387 0.00011 -0.00144 -0.00164 -0.00307 0.00080 D29 -3.11993 -0.00092 -0.01137 -0.00954 -0.02091 -3.14084 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.069040 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-6.598159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254799 0.701984 0.410209 2 6 0 -0.547421 0.004766 1.273917 3 1 0 -1.582098 0.282664 -0.523532 4 1 0 -1.539391 1.719116 0.601465 5 1 0 -0.239072 0.459356 2.200271 6 6 0 -0.095348 -1.420727 1.064348 7 6 0 1.442055 -1.499455 0.959107 8 1 0 -0.542797 -1.821685 0.162275 9 1 0 -0.424790 -2.030831 1.900078 10 1 0 1.764550 -0.890153 0.119095 11 1 0 1.881902 -1.053821 1.848688 12 6 0 2.005203 -2.894434 0.794671 13 6 0 1.321914 -4.017340 0.719523 14 1 0 3.079479 -2.934887 0.734605 15 1 0 1.817162 -4.962302 0.601156 16 1 0 0.251088 -4.051001 0.771412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316241 0.000000 3 H 1.074628 2.092513 0.000000 4 H 1.073373 2.091696 1.825057 0.000000 5 H 2.072413 1.076969 3.042046 2.415369 0.000000 6 C 2.505619 1.510072 2.762848 3.486851 2.201293 7 C 3.524294 2.513922 3.810469 4.401833 2.864196 8 H 2.633879 2.138151 2.445151 3.704505 3.073894 9 H 3.221320 2.133253 3.544786 4.121993 2.515082 10 H 3.425801 2.734905 3.603960 4.237569 3.188569 11 H 3.871817 2.711564 4.406010 4.577116 2.629039 12 C 4.869255 3.892419 4.969944 5.821195 4.273217 13 C 5.385828 4.469799 5.335589 6.411547 4.966900 14 H 5.667277 4.699661 5.802228 6.558310 4.968082 15 H 6.446514 5.542168 6.350556 7.477151 6.014952 16 H 4.998902 4.164057 4.880379 6.043917 4.756596 6 7 8 9 10 6 C 0.000000 7 C 1.543011 0.000000 8 H 1.083842 2.162964 0.000000 9 H 1.085911 2.157058 1.754317 0.000000 10 H 2.152727 1.086680 2.488668 3.044053 0.000000 11 H 2.158548 1.087847 3.051684 2.505597 1.741279 12 C 2.580088 1.513320 2.836022 2.805816 2.128722 13 C 2.978244 2.532109 2.934038 2.896706 3.214925 14 H 3.532837 2.189068 3.832449 3.802045 2.507754 15 H 4.051542 3.501448 3.952911 3.912425 4.100921 16 H 2.669114 2.822059 2.443594 2.410764 3.564694 11 12 13 14 15 11 H 0.000000 12 C 2.124620 0.000000 13 C 3.220411 1.316606 0.000000 14 H 2.492745 1.076714 2.064211 0.000000 15 H 4.103261 2.085399 1.073422 2.392000 0.000000 16 H 3.578151 2.101216 1.072611 3.040865 1.819903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812924 0.255461 -0.396337 2 6 0 1.833993 -0.109161 0.404434 3 1 0 2.656253 0.946235 -1.204490 4 1 0 3.811997 -0.117950 -0.275726 5 1 0 2.030505 -0.802637 1.204645 6 6 0 0.403464 0.359056 0.283291 7 6 0 -0.529842 -0.815027 -0.079133 8 1 0 0.329697 1.129939 -0.475005 9 1 0 0.082472 0.788045 1.227821 10 1 0 -0.205566 -1.237077 -1.026547 11 1 0 -0.414864 -1.601902 0.663172 12 6 0 -1.998178 -0.462674 -0.179019 13 6 0 -2.538064 0.725468 -0.004972 14 1 0 -2.638385 -1.293945 -0.420753 15 1 0 -3.596982 0.873875 -0.099328 16 1 0 -1.960911 1.596685 0.236625 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5586607 1.5418339 1.4522225 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697446749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690968085 A.U. after 10 cycles Convg = 0.8298D-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 0.000001760 -0.000187067 0.000224095 2 6 -0.000103558 0.000158285 -0.000501595 3 1 0.000097843 0.000071577 -0.000040764 4 1 -0.000063794 -0.000017236 -0.000012743 5 1 0.000107033 -0.000146927 -0.000015591 6 6 -0.000376213 0.000070783 0.000252730 7 6 0.000499922 -0.000056733 0.000206515 8 1 -0.000087077 0.000147677 -0.000014401 9 1 0.000086410 -0.000073273 -0.000019177 10 1 -0.000070200 -0.000032817 0.000036965 11 1 -0.000020429 -0.000037550 -0.000069640 12 6 -0.000238847 -0.000139147 -0.000039086 13 6 0.000140728 0.000182098 0.000059444 14 1 0.000082959 0.000057211 -0.000048957 15 1 -0.000026811 -0.000008361 -0.000012136 16 1 -0.000029728 0.000011481 -0.000005658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501595 RMS 0.000154029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000328891 RMS 0.000086981 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.25D-05 DEPred=-6.60D-05 R= 9.48D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5453D-01 Trust test= 9.48D-01 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00227 0.00325 0.01267 0.01674 Eigenvalues --- 0.02678 0.02691 0.02743 0.03791 0.03958 Eigenvalues --- 0.04087 0.05114 0.05327 0.08958 0.09707 Eigenvalues --- 0.12399 0.13072 0.15105 0.15999 0.16001 Eigenvalues --- 0.16037 0.16109 0.16297 0.20774 0.21955 Eigenvalues --- 0.22085 0.25655 0.27864 0.28886 0.33091 Eigenvalues --- 0.36684 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37254 0.37365 0.38269 Eigenvalues --- 0.54209 0.58979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31493225D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91460 0.06007 0.02966 -0.00432 Iteration 1 RMS(Cart)= 0.00454517 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48733 -0.00020 -0.00018 -0.00027 -0.00045 2.48689 R2 2.03075 -0.00002 0.00004 -0.00008 -0.00004 2.03072 R3 2.02838 0.00000 0.00003 -0.00002 0.00001 2.02839 R4 2.03518 -0.00004 0.00012 -0.00023 -0.00011 2.03506 R5 2.85362 -0.00017 -0.00051 0.00001 -0.00049 2.85313 R6 2.91587 0.00033 -0.00020 0.00136 0.00116 2.91703 R7 2.04816 -0.00001 0.00020 -0.00023 -0.00003 2.04814 R8 2.05207 0.00000 0.00016 -0.00012 0.00004 2.05211 R9 2.05353 -0.00007 0.00016 -0.00028 -0.00012 2.05341 R10 2.05573 -0.00008 0.00005 -0.00019 -0.00014 2.05559 R11 2.85976 -0.00012 -0.00038 0.00001 -0.00038 2.85939 R12 2.48802 -0.00020 -0.00010 -0.00038 -0.00048 2.48754 R13 2.03469 0.00008 0.00006 0.00017 0.00023 2.03493 R14 2.02847 0.00000 0.00002 -0.00001 0.00001 2.02848 R15 2.02694 0.00003 0.00009 -0.00002 0.00006 2.02700 A1 2.12605 0.00001 0.00037 -0.00034 0.00004 2.12609 A2 2.12647 0.00004 0.00016 0.00011 0.00026 2.12674 A3 2.03066 -0.00005 -0.00053 0.00023 -0.00030 2.03036 A4 2.08829 0.00012 -0.00006 0.00086 0.00079 2.08909 A5 2.17713 0.00010 0.00058 -0.00008 0.00050 2.17763 A6 2.01764 -0.00022 -0.00052 -0.00075 -0.00126 2.01637 A7 1.93469 0.00006 0.00069 -0.00063 0.00006 1.93475 A8 1.91892 -0.00018 0.00003 -0.00187 -0.00183 1.91709 A9 1.91000 0.00012 -0.00028 0.00179 0.00151 1.91151 A10 1.91314 0.00010 0.00000 0.00039 0.00039 1.91353 A11 1.90297 -0.00012 -0.00007 -0.00035 -0.00042 1.90255 A12 1.88331 0.00003 -0.00041 0.00072 0.00031 1.88362 A13 1.89632 -0.00006 0.00003 -0.00103 -0.00100 1.89532 A14 1.90306 0.00006 0.00022 0.00044 0.00066 1.90372 A15 2.01000 -0.00006 0.00017 -0.00039 -0.00022 2.00978 A16 1.85713 0.00000 -0.00065 0.00105 0.00040 1.85753 A17 1.89908 0.00003 -0.00012 -0.00012 -0.00025 1.89884 A18 1.89231 0.00002 0.00028 0.00018 0.00046 1.89278 A19 2.21337 -0.00006 0.00007 -0.00003 0.00005 2.21342 A20 1.99542 -0.00003 -0.00009 -0.00036 -0.00045 1.99497 A21 2.07439 0.00009 0.00001 0.00039 0.00040 2.07479 A22 2.11492 0.00005 0.00031 -0.00007 0.00025 2.11516 A23 2.14375 -0.00003 0.00020 -0.00035 -0.00014 2.14361 A24 2.02452 -0.00001 -0.00052 0.00041 -0.00010 2.02441 D1 -3.13982 -0.00009 -0.00054 -0.00164 -0.00218 3.14118 D2 0.01974 -0.00012 -0.00100 -0.00348 -0.00448 0.01526 D3 -0.00227 -0.00003 -0.00033 0.00015 -0.00018 -0.00245 D4 -3.12589 -0.00006 -0.00080 -0.00168 -0.00248 -3.12837 D5 1.99335 0.00005 -0.00049 0.00493 0.00443 1.99778 D6 -0.12471 0.00000 -0.00097 0.00610 0.00512 -0.11959 D7 -2.19034 0.00001 -0.00033 0.00525 0.00493 -2.18541 D8 -1.13093 0.00001 -0.00094 0.00315 0.00220 -1.12873 D9 3.03420 -0.00003 -0.00142 0.00431 0.00289 3.03709 D10 0.96857 -0.00002 -0.00077 0.00347 0.00270 0.97127 D11 -1.04161 0.00007 0.00011 0.00471 0.00482 -1.03679 D12 0.97568 0.00008 -0.00053 0.00564 0.00511 0.98079 D13 3.10680 0.00012 0.00013 0.00594 0.00607 3.11287 D14 1.07985 -0.00005 0.00060 0.00222 0.00283 1.08267 D15 3.09714 -0.00005 -0.00004 0.00315 0.00311 3.10025 D16 -1.05493 -0.00001 0.00062 0.00345 0.00407 -1.05086 D17 3.13789 -0.00003 0.00007 0.00311 0.00319 3.14108 D18 -1.12800 -0.00003 -0.00057 0.00404 0.00347 -1.12453 D19 1.00312 0.00001 0.00009 0.00434 0.00443 1.00755 D20 0.01435 -0.00007 -0.00093 -0.00945 -0.01038 0.00397 D21 -3.12930 -0.00008 -0.00148 -0.00930 -0.01078 -3.14008 D22 -2.11894 0.00002 -0.00099 -0.00773 -0.00873 -2.12767 D23 1.02059 0.00001 -0.00154 -0.00758 -0.00913 1.01146 D24 2.15124 -0.00001 -0.00031 -0.00901 -0.00932 2.14192 D25 -0.99242 -0.00002 -0.00086 -0.00886 -0.00972 -1.00214 D26 3.14024 -0.00002 -0.00046 -0.00004 -0.00050 3.13974 D27 -0.00140 0.00000 -0.00010 -0.00020 -0.00029 -0.00169 D28 0.00080 0.00000 0.00011 -0.00020 -0.00008 0.00071 D29 -3.14084 0.00001 0.00047 -0.00035 0.00012 -3.14072 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.019387 0.001800 NO RMS Displacement 0.004542 0.001200 NO Predicted change in Energy=-2.772371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255898 0.701070 0.408864 2 6 0 -0.546802 0.005422 1.272068 3 1 0 -1.581828 0.281498 -0.525220 4 1 0 -1.542053 1.717842 0.599726 5 1 0 -0.237840 0.460157 2.198077 6 6 0 -0.095008 -1.420202 1.064675 7 6 0 1.443189 -1.499841 0.962775 8 1 0 -0.541060 -1.819727 0.161294 9 1 0 -0.426276 -2.030903 1.899273 10 1 0 1.767160 -0.887236 0.125818 11 1 0 1.881888 -1.058560 1.854997 12 6 0 2.005074 -2.894408 0.792466 13 6 0 1.321451 -4.017030 0.720671 14 1 0 3.079015 -2.934255 0.724346 15 1 0 1.815626 -4.961885 0.597043 16 1 0 0.251001 -4.050693 0.780413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316004 0.000000 3 H 1.074609 2.092306 0.000000 4 H 1.073377 2.091638 1.824876 0.000000 5 H 2.072622 1.076909 3.042132 2.416085 0.000000 6 C 2.505504 1.509813 2.763003 3.486752 2.200170 7 C 3.526457 2.514267 3.812876 4.404197 2.862415 8 H 2.631863 2.136591 2.443285 3.702513 3.072181 9 H 3.220756 2.134135 3.544103 4.121513 2.515983 10 H 3.426618 2.732242 3.606315 4.238149 3.182727 11 H 3.877280 2.714847 4.411181 4.583392 2.630104 12 C 4.869143 3.892442 4.968756 5.821693 4.273115 13 C 5.385204 4.469287 5.334662 6.411165 4.965815 14 H 5.666268 4.699814 5.798788 6.558339 4.969451 15 H 6.445055 5.541738 6.347852 7.476146 6.014862 16 H 4.998805 4.162965 4.881784 6.043483 4.753577 6 7 8 9 10 6 C 0.000000 7 C 1.543624 0.000000 8 H 1.083827 2.163780 0.000000 9 H 1.085932 2.157302 1.754521 0.000000 10 H 2.152481 1.086619 2.489715 3.043728 0.000000 11 H 2.159516 1.087771 3.052652 2.505001 1.741429 12 C 2.580257 1.513122 2.834805 2.807513 2.128324 13 C 2.977954 2.531733 2.934279 2.896265 3.216849 14 H 3.533073 2.188680 3.829380 3.805728 2.503895 15 H 4.051261 3.501174 3.951835 3.913129 4.102093 16 H 2.668334 2.821597 2.447014 2.406263 3.568570 11 12 13 14 15 11 H 0.000000 12 C 2.124732 0.000000 13 C 3.217659 1.316349 0.000000 14 H 2.495940 1.076837 2.064327 0.000000 15 H 4.101559 2.085316 1.073426 2.392413 0.000000 16 H 3.573147 2.100931 1.072644 3.040927 1.819875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812946 0.256630 -0.396654 2 6 0 1.834087 -0.110109 0.402847 3 1 0 2.655625 0.946742 -1.205221 4 1 0 3.812496 -0.115495 -0.275988 5 1 0 2.030044 -0.804323 1.202473 6 6 0 0.403729 0.358306 0.283702 7 6 0 -0.530982 -0.816311 -0.075972 8 1 0 0.330698 1.127741 -0.476113 9 1 0 0.083178 0.789180 1.227546 10 1 0 -0.204724 -1.241864 -1.021065 11 1 0 -0.419297 -1.600606 0.669450 12 6 0 -1.998134 -0.461584 -0.181658 13 6 0 -2.537380 0.726051 -0.004136 14 1 0 -2.637751 -1.291035 -0.431615 15 1 0 -3.595524 0.876626 -0.103652 16 1 0 -1.960334 1.595136 0.245408 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504734 1.5419720 1.4522588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3740625008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970328 A.U. after 9 cycles Convg = 0.6593D-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 0.000030973 0.000031425 -0.000067208 2 6 -0.000056109 -0.000077056 0.000172811 3 1 -0.000031023 -0.000000209 0.000007522 4 1 -0.000000010 -0.000007531 -0.000005436 5 1 0.000015849 0.000026105 0.000011856 6 6 -0.000026687 0.000050604 -0.000027746 7 6 0.000066539 -0.000021996 -0.000048368 8 1 0.000061134 -0.000075226 -0.000019021 9 1 -0.000030448 0.000088929 -0.000001586 10 1 0.000009268 -0.000016356 0.000035735 11 1 -0.000052465 0.000009215 -0.000022831 12 6 0.000084488 0.000101345 -0.000043370 13 6 -0.000053063 -0.000106659 0.000021151 14 1 0.000002327 -0.000003084 -0.000002343 15 1 -0.000013751 -0.000000994 0.000014135 16 1 -0.000007024 0.000001488 -0.000025301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172811 RMS 0.000049477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128342 RMS 0.000034268 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.24D-06 DEPred=-2.77D-06 R= 8.09D-01 SS= 1.41D+00 RLast= 2.94D-02 DXNew= 4.0363D+00 8.8095D-02 Trust test= 8.09D-01 RLast= 2.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00217 0.00323 0.01305 0.01670 Eigenvalues --- 0.02672 0.02679 0.02832 0.03796 0.03958 Eigenvalues --- 0.04330 0.05109 0.05328 0.08958 0.09661 Eigenvalues --- 0.13032 0.14075 0.15139 0.15994 0.16002 Eigenvalues --- 0.16007 0.16244 0.16401 0.20774 0.21994 Eigenvalues --- 0.22229 0.25335 0.27697 0.28424 0.33119 Eigenvalues --- 0.36535 0.37188 0.37227 0.37228 0.37230 Eigenvalues --- 0.37230 0.37235 0.37316 0.37374 0.38250 Eigenvalues --- 0.54286 0.60075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76308020D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83039 0.15815 0.00948 0.00126 0.00072 Iteration 1 RMS(Cart)= 0.00068177 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48689 0.00006 0.00005 0.00001 0.00006 2.48695 R2 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 R3 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 R4 2.03506 0.00003 0.00003 0.00002 0.00005 2.03512 R5 2.85313 0.00000 0.00003 -0.00008 -0.00004 2.85309 R6 2.91703 0.00004 -0.00022 0.00041 0.00020 2.91722 R7 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 R8 2.05211 -0.00004 0.00001 -0.00010 -0.00009 2.05203 R9 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R10 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05550 R11 2.85939 0.00002 0.00002 -0.00002 0.00001 2.85939 R12 2.48754 0.00013 0.00006 0.00011 0.00017 2.48771 R13 2.03493 0.00000 -0.00003 0.00006 0.00002 2.03495 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R15 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 A1 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A2 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A3 2.03036 -0.00001 0.00000 -0.00009 -0.00010 2.03026 A4 2.08909 0.00001 -0.00014 0.00019 0.00005 2.08914 A5 2.17763 -0.00003 -0.00002 -0.00006 -0.00008 2.17755 A6 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A7 1.93475 0.00007 0.00007 0.00024 0.00031 1.93506 A8 1.91709 0.00007 0.00031 0.00028 0.00059 1.91768 A9 1.91151 -0.00010 -0.00029 -0.00038 -0.00067 1.91084 A10 1.91353 -0.00009 -0.00006 -0.00030 -0.00037 1.91317 A11 1.90255 0.00004 0.00007 0.00004 0.00010 1.90265 A12 1.88362 0.00002 -0.00009 0.00012 0.00002 1.88364 A13 1.89532 0.00003 0.00017 0.00000 0.00017 1.89549 A14 1.90372 -0.00004 -0.00009 -0.00024 -0.00033 1.90339 A15 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A16 1.85753 0.00000 -0.00013 0.00004 -0.00009 1.85745 A17 1.89884 -0.00001 0.00002 0.00000 0.00002 1.89886 A18 1.89278 0.00004 -0.00005 0.00029 0.00024 1.89302 A19 2.21342 -0.00003 0.00001 -0.00014 -0.00014 2.21328 A20 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A21 2.07479 0.00001 -0.00007 0.00015 0.00008 2.07487 A22 2.11516 0.00002 -0.00001 0.00013 0.00012 2.11528 A23 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A24 2.02441 -0.00001 -0.00004 -0.00004 -0.00007 2.02434 D1 3.14118 0.00002 0.00030 -0.00035 -0.00005 3.14114 D2 0.01526 0.00004 0.00065 0.00042 0.00107 0.01633 D3 -0.00245 -0.00001 -0.00001 -0.00069 -0.00070 -0.00315 D4 -3.12837 0.00001 0.00034 0.00008 0.00042 -3.12795 D5 1.99778 -0.00003 -0.00066 0.00082 0.00017 1.99795 D6 -0.11959 0.00000 -0.00083 0.00086 0.00003 -0.11956 D7 -2.18541 0.00000 -0.00073 0.00078 0.00005 -2.18536 D8 -1.12873 -0.00001 -0.00032 0.00156 0.00124 -1.12748 D9 3.03709 0.00002 -0.00049 0.00160 0.00111 3.03819 D10 0.97127 0.00002 -0.00039 0.00151 0.00113 0.97240 D11 -1.03679 -0.00003 -0.00066 0.00092 0.00026 -1.03653 D12 0.98079 -0.00005 -0.00077 0.00084 0.00007 0.98087 D13 3.11287 -0.00004 -0.00086 0.00098 0.00012 3.11298 D14 1.08267 0.00003 -0.00027 0.00123 0.00096 1.08363 D15 3.10025 0.00002 -0.00037 0.00115 0.00077 3.10103 D16 -1.05086 0.00003 -0.00047 0.00128 0.00081 -1.05004 D17 3.14108 0.00002 -0.00038 0.00122 0.00084 -3.14127 D18 -1.12453 0.00001 -0.00049 0.00114 0.00065 -1.12388 D19 1.00755 0.00002 -0.00058 0.00127 0.00069 1.00824 D20 0.00397 0.00002 0.00190 -0.00174 0.00017 0.00414 D21 -3.14008 0.00003 0.00179 -0.00096 0.00083 -3.13926 D22 -2.12767 -0.00001 0.00162 -0.00168 -0.00006 -2.12773 D23 1.01146 0.00000 0.00151 -0.00091 0.00060 1.01206 D24 2.14192 -0.00002 0.00179 -0.00189 -0.00010 2.14182 D25 -1.00214 -0.00001 0.00168 -0.00111 0.00057 -1.00157 D26 3.13974 0.00002 -0.00008 0.00081 0.00074 3.14047 D27 -0.00169 0.00003 0.00004 0.00091 0.00095 -0.00074 D28 0.00071 0.00001 0.00004 0.00001 0.00005 0.00076 D29 -3.14072 0.00002 0.00015 0.00010 0.00026 -3.14046 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002756 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.507627D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256237 0.700858 0.408874 2 6 0 -0.546892 0.005454 1.272119 3 1 0 -1.582967 0.280889 -0.524755 4 1 0 -1.542337 1.717682 0.599489 5 1 0 -0.237089 0.460643 2.197655 6 6 0 -0.094790 -1.420046 1.064710 7 6 0 1.443506 -1.499836 0.962861 8 1 0 -0.540508 -1.820242 0.161433 9 1 0 -0.426193 -2.030211 1.899586 10 1 0 1.767754 -0.887103 0.126160 11 1 0 1.881864 -1.058633 1.855228 12 6 0 2.005225 -2.894455 0.792389 13 6 0 1.321252 -4.016949 0.720256 14 1 0 3.079222 -2.934571 0.725111 15 1 0 1.815108 -4.962038 0.597216 16 1 0 0.250720 -4.050191 0.778955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316036 0.000000 3 H 1.074611 2.092384 0.000000 4 H 1.073367 2.091666 1.824815 0.000000 5 H 2.072705 1.076937 3.042239 2.416186 0.000000 6 C 2.505457 1.509789 2.763015 3.486712 2.200182 7 C 3.526836 2.514601 3.813597 4.404511 2.862271 8 H 2.632384 2.137014 2.443835 3.703034 3.072572 9 H 3.220239 2.133592 3.543549 4.121011 2.515742 10 H 3.427254 2.732666 3.607663 4.238590 3.182280 11 H 3.877555 2.714987 4.411768 4.583662 2.629719 12 C 4.869343 3.892674 4.969186 5.821874 4.273105 13 C 5.384990 4.469255 5.334413 6.410984 4.965880 14 H 5.666794 4.700177 5.799772 6.558814 4.969283 15 H 6.444923 5.541706 6.347757 7.476035 6.014847 16 H 4.998035 4.162649 4.880607 6.042816 4.753766 6 7 8 9 10 6 C 0.000000 7 C 1.543727 0.000000 8 H 1.083850 2.163621 0.000000 9 H 1.085885 2.157435 1.754517 0.000000 10 H 2.152666 1.086575 2.489993 3.043868 0.000000 11 H 2.159328 1.087721 3.052356 2.504608 1.741297 12 C 2.580330 1.513126 2.834219 2.807952 2.128312 13 C 2.977873 2.531731 2.933250 2.896810 3.216869 14 H 3.533195 2.188734 3.829087 3.805941 2.504159 15 H 4.051169 3.501232 3.950913 3.913465 4.102344 16 H 2.668088 2.821501 2.445413 2.407145 3.568284 11 12 13 14 15 11 H 0.000000 12 C 2.124873 0.000000 13 C 3.217776 1.316441 0.000000 14 H 2.495991 1.076849 2.064468 0.000000 15 H 4.101661 2.085459 1.073418 2.392690 0.000000 16 H 3.573292 2.100999 1.072655 3.041041 1.819836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812957 0.257055 -0.396560 2 6 0 1.834183 -0.110393 0.402773 3 1 0 2.655752 0.948376 -1.204119 4 1 0 3.812504 -0.115217 -0.276410 5 1 0 2.030048 -0.805876 1.201356 6 6 0 0.403775 0.357859 0.283880 7 6 0 -0.531211 -0.816515 -0.076312 8 1 0 0.330003 1.127784 -0.475400 9 1 0 0.083825 0.788005 1.228207 10 1 0 -0.205089 -1.241933 -1.021463 11 1 0 -0.419401 -1.600927 0.668896 12 6 0 -1.998296 -0.461445 -0.181844 13 6 0 -2.537153 0.726411 -0.003942 14 1 0 -2.638236 -1.290796 -0.431360 15 1 0 -3.595308 0.877367 -0.102657 16 1 0 -1.959639 1.595380 0.244975 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697058201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970552 A.U. after 8 cycles Convg = 0.4090D-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 -0.000020078 0.000006604 -0.000003955 2 6 0.000055253 0.000000331 -0.000001752 3 1 0.000001043 -0.000002195 0.000002635 4 1 0.000000108 0.000001979 0.000001781 5 1 -0.000018246 0.000002934 0.000006611 6 6 -0.000018706 -0.000006590 -0.000013562 7 6 -0.000009983 0.000015710 -0.000027165 8 1 0.000009589 -0.000006220 0.000002458 9 1 0.000003177 -0.000001462 0.000003679 10 1 -0.000007669 0.000005219 0.000002742 11 1 0.000001190 -0.000009572 0.000004067 12 6 0.000015604 -0.000001394 0.000036234 13 6 -0.000006275 -0.000006145 -0.000002950 14 1 -0.000011556 -0.000006535 -0.000007215 15 1 0.000001648 0.000004363 -0.000006188 16 1 0.000004902 0.000002974 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055253 RMS 0.000012848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013274 RMS 0.000005889 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.25D-07 DEPred=-2.51D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 3.76D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00213 0.00327 0.01437 0.01750 Eigenvalues --- 0.02669 0.02726 0.02896 0.03804 0.03988 Eigenvalues --- 0.04218 0.05102 0.05329 0.08892 0.09611 Eigenvalues --- 0.12807 0.14208 0.15025 0.15999 0.16000 Eigenvalues --- 0.16015 0.16207 0.16375 0.20737 0.21977 Eigenvalues --- 0.22311 0.25216 0.27818 0.28669 0.33187 Eigenvalues --- 0.36466 0.37154 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37260 0.37326 0.37341 0.38314 Eigenvalues --- 0.54464 0.59313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.21416854D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85173 0.11963 0.02792 0.00113 -0.00041 Iteration 1 RMS(Cart)= 0.00023560 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48695 0.00001 0.00000 0.00001 0.00001 2.48696 R2 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R3 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R4 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R5 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R6 2.91722 -0.00001 -0.00006 0.00005 -0.00002 2.91721 R7 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R8 2.05203 0.00000 0.00001 -0.00001 0.00000 2.05202 R9 2.05333 0.00000 0.00002 -0.00003 -0.00001 2.05332 R10 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05549 R11 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R12 2.48771 0.00000 -0.00001 0.00002 0.00000 2.48771 R13 2.03495 -0.00001 -0.00001 -0.00001 -0.00002 2.03493 R14 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R15 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 A1 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12616 A2 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A3 2.03026 0.00000 0.00002 -0.00001 0.00002 2.03028 A4 2.08914 -0.00001 -0.00003 -0.00001 -0.00004 2.08910 A5 2.17755 0.00000 0.00000 -0.00001 -0.00001 2.17754 A6 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A7 1.93506 -0.00001 -0.00005 0.00002 -0.00003 1.93503 A8 1.91768 0.00001 -0.00003 0.00019 0.00016 1.91784 A9 1.91084 0.00000 0.00005 -0.00012 -0.00007 1.91077 A10 1.91317 0.00000 0.00004 -0.00011 -0.00006 1.91310 A11 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A12 1.88364 0.00000 -0.00001 0.00004 0.00003 1.88367 A13 1.89549 -0.00001 0.00000 -0.00001 0.00000 1.89549 A14 1.90339 0.00001 0.00003 -0.00007 -0.00003 1.90336 A15 2.00975 -0.00001 0.00002 -0.00004 -0.00002 2.00973 A16 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A17 1.89886 0.00001 0.00000 0.00010 0.00010 1.89896 A18 1.89302 -0.00001 -0.00005 -0.00003 -0.00008 1.89294 A19 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A20 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A21 2.07487 -0.00001 -0.00003 0.00000 -0.00003 2.07484 A22 2.11528 0.00000 -0.00003 0.00001 -0.00001 2.11527 A23 2.14356 0.00000 0.00001 -0.00003 -0.00001 2.14355 A24 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 D1 3.14114 0.00001 0.00007 0.00038 0.00045 3.14159 D2 0.01633 -0.00001 -0.00002 -0.00026 -0.00028 0.01605 D3 -0.00315 0.00001 0.00011 0.00025 0.00035 -0.00280 D4 -3.12795 -0.00001 0.00002 -0.00040 -0.00038 -3.12833 D5 1.99795 0.00001 -0.00023 0.00061 0.00038 1.99833 D6 -0.11956 0.00001 -0.00023 0.00060 0.00037 -0.11919 D7 -2.18536 0.00000 -0.00023 0.00051 0.00029 -2.18507 D8 -1.12748 -0.00001 -0.00031 -0.00001 -0.00032 -1.12781 D9 3.03819 0.00000 -0.00031 -0.00002 -0.00033 3.03786 D10 0.97240 -0.00001 -0.00031 -0.00011 -0.00042 0.97198 D11 -1.03653 0.00000 -0.00013 0.00000 -0.00014 -1.03666 D12 0.98087 0.00000 -0.00012 0.00001 -0.00011 0.98076 D13 3.11298 -0.00001 -0.00015 -0.00010 -0.00025 3.11273 D14 1.08363 0.00000 -0.00018 0.00018 0.00000 1.08364 D15 3.10103 0.00001 -0.00016 0.00019 0.00003 3.10106 D16 -1.05004 0.00000 -0.00019 0.00008 -0.00011 -1.05015 D17 -3.14127 0.00000 -0.00017 0.00015 -0.00002 -3.14129 D18 -1.12388 0.00000 -0.00015 0.00016 0.00001 -1.12386 D19 1.00824 -0.00001 -0.00018 0.00005 -0.00013 1.00811 D20 0.00414 0.00000 0.00025 -0.00034 -0.00008 0.00406 D21 -3.13926 0.00000 0.00014 -0.00051 -0.00037 -3.13963 D22 -2.12773 0.00000 0.00024 -0.00038 -0.00014 -2.12786 D23 1.01206 0.00000 0.00013 -0.00055 -0.00043 1.01164 D24 2.14182 0.00000 0.00027 -0.00047 -0.00020 2.14162 D25 -1.00157 -0.00001 0.00015 -0.00064 -0.00049 -1.00206 D26 3.14047 -0.00001 -0.00012 -0.00013 -0.00025 3.14023 D27 -0.00074 -0.00001 -0.00012 -0.00008 -0.00020 -0.00095 D28 0.00076 0.00000 0.00000 0.00005 0.00005 0.00081 D29 -3.14046 0.00000 -0.00001 0.00010 0.00010 -3.14036 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.147199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5437 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8206 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8538 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3255 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7642 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5306 -DE/DX = 0.0 ! ! A7 A(2,6,7) 110.8706 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.8748 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.4829 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.6163 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0141 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9249 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.6037 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.0562 -DE/DX = 0.0 ! ! A15 A(6,7,12) 115.1505 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.4238 -DE/DX = 0.0 ! ! A17 A(10,7,12) 108.7968 -DE/DX = 0.0 ! ! A18 A(11,7,12) 108.4618 -DE/DX = 0.0 ! ! A19 A(7,12,13) 126.8117 -DE/DX = 0.0 ! ! A20 A(7,12,14) 114.3068 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8814 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1966 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.8172 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9862 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9738 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.9358 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1805 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.2185 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 114.4738 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.8504 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -125.2118 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -64.6001 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 174.0757 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 55.7143 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -59.3886 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 56.1995 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 178.3607 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.0876 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 177.6757 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -60.1631 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -179.9814 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.3934 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 57.7678 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 0.2372 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -179.8661 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -121.9098 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 57.987 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 122.7175 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -57.3858 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.9359 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.0425 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0434 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256237 0.700858 0.408874 2 6 0 -0.546892 0.005454 1.272119 3 1 0 -1.582967 0.280889 -0.524755 4 1 0 -1.542337 1.717682 0.599489 5 1 0 -0.237089 0.460643 2.197655 6 6 0 -0.094790 -1.420046 1.064710 7 6 0 1.443506 -1.499836 0.962861 8 1 0 -0.540508 -1.820242 0.161433 9 1 0 -0.426193 -2.030211 1.899586 10 1 0 1.767754 -0.887103 0.126160 11 1 0 1.881864 -1.058633 1.855228 12 6 0 2.005225 -2.894455 0.792389 13 6 0 1.321252 -4.016949 0.720256 14 1 0 3.079222 -2.934571 0.725111 15 1 0 1.815108 -4.962038 0.597216 16 1 0 0.250720 -4.050191 0.778955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316036 0.000000 3 H 1.074611 2.092384 0.000000 4 H 1.073367 2.091666 1.824815 0.000000 5 H 2.072705 1.076937 3.042239 2.416186 0.000000 6 C 2.505457 1.509789 2.763015 3.486712 2.200182 7 C 3.526836 2.514601 3.813597 4.404511 2.862271 8 H 2.632384 2.137014 2.443835 3.703034 3.072572 9 H 3.220239 2.133592 3.543549 4.121011 2.515742 10 H 3.427254 2.732666 3.607663 4.238590 3.182280 11 H 3.877555 2.714987 4.411768 4.583662 2.629719 12 C 4.869343 3.892674 4.969186 5.821874 4.273105 13 C 5.384990 4.469255 5.334413 6.410984 4.965880 14 H 5.666794 4.700177 5.799772 6.558814 4.969283 15 H 6.444923 5.541706 6.347757 7.476035 6.014847 16 H 4.998035 4.162649 4.880607 6.042816 4.753766 6 7 8 9 10 6 C 0.000000 7 C 1.543727 0.000000 8 H 1.083850 2.163621 0.000000 9 H 1.085885 2.157435 1.754517 0.000000 10 H 2.152666 1.086575 2.489993 3.043868 0.000000 11 H 2.159328 1.087721 3.052356 2.504608 1.741297 12 C 2.580330 1.513126 2.834219 2.807952 2.128312 13 C 2.977873 2.531731 2.933250 2.896810 3.216869 14 H 3.533195 2.188734 3.829087 3.805941 2.504159 15 H 4.051169 3.501232 3.950913 3.913465 4.102344 16 H 2.668088 2.821501 2.445413 2.407145 3.568284 11 12 13 14 15 11 H 0.000000 12 C 2.124873 0.000000 13 C 3.217776 1.316441 0.000000 14 H 2.495991 1.076849 2.064468 0.000000 15 H 4.101661 2.085459 1.073418 2.392690 0.000000 16 H 3.573292 2.100999 1.072655 3.041041 1.819836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812957 0.257055 -0.396560 2 6 0 1.834183 -0.110393 0.402773 3 1 0 2.655752 0.948376 -1.204119 4 1 0 3.812504 -0.115217 -0.276410 5 1 0 2.030048 -0.805876 1.201356 6 6 0 0.403775 0.357859 0.283880 7 6 0 -0.531211 -0.816515 -0.076312 8 1 0 0.330003 1.127784 -0.475400 9 1 0 0.083825 0.788005 1.228207 10 1 0 -0.205089 -1.241933 -1.021463 11 1 0 -0.419401 -1.600927 0.668896 12 6 0 -1.998296 -0.461445 -0.181844 13 6 0 -2.537153 0.726411 -0.003942 14 1 0 -2.638236 -1.290796 -0.431360 15 1 0 -3.595308 0.877367 -0.102657 16 1 0 -1.959639 1.595380 0.244975 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521923 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195995 0.545344 0.399759 0.395944 -0.041038 -0.080892 2 C 0.545344 5.262781 -0.054688 -0.051232 0.398013 0.281990 3 H 0.399759 -0.054688 0.468384 -0.021592 0.002308 -0.001942 4 H 0.395944 -0.051232 -0.021592 0.466397 -0.002104 0.002644 5 H -0.041038 0.398013 0.002308 -0.002104 0.459693 -0.040229 6 C -0.080892 0.281990 -0.001942 0.002644 -0.040229 5.442561 7 C 0.000863 -0.087229 0.000070 -0.000070 -0.000211 0.243094 8 H 0.001749 -0.048453 0.002216 0.000056 0.002180 0.391869 9 H 0.001046 -0.046788 0.000060 -0.000061 -0.000628 0.385752 10 H 0.000937 0.000279 0.000070 -0.000011 0.000202 -0.043917 11 H 0.000221 -0.000283 0.000004 0.000000 0.001522 -0.044979 12 C -0.000027 0.003910 -0.000002 0.000001 -0.000039 -0.065702 13 C 0.000000 -0.000019 0.000000 0.000000 0.000000 -0.004998 14 H 0.000000 -0.000037 0.000000 0.000000 0.000000 0.002252 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H -0.000001 0.000034 0.000000 0.000000 0.000000 0.000925 7 8 9 10 11 12 1 C 0.000863 0.001749 0.001046 0.000937 0.000221 -0.000027 2 C -0.087229 -0.048453 -0.046788 0.000279 -0.000283 0.003910 3 H 0.000070 0.002216 0.000060 0.000070 0.000004 -0.000002 4 H -0.000070 0.000056 -0.000061 -0.000011 0.000000 0.000001 5 H -0.000211 0.002180 -0.000628 0.000202 0.001522 -0.000039 6 C 0.243094 0.391869 0.385752 -0.043917 -0.044979 -0.065702 7 C 5.454853 -0.042655 -0.049082 0.381405 0.384063 0.270208 8 H -0.042655 0.493012 -0.024290 -0.002019 0.003086 -0.000167 9 H -0.049082 -0.024290 0.505919 0.003377 -0.001964 0.000401 10 H 0.381405 -0.002019 0.003377 0.503681 -0.027958 -0.046854 11 H 0.384063 0.003086 -0.001964 -0.027958 0.515695 -0.048981 12 C 0.270208 -0.000167 0.000401 -0.046854 -0.048981 5.243209 13 C -0.070857 0.000923 0.000796 0.000889 0.001087 0.546106 14 H -0.041560 -0.000008 -0.000012 -0.000702 -0.000781 0.403689 15 H 0.002538 -0.000016 -0.000017 -0.000050 -0.000052 -0.051175 16 H -0.002890 0.000387 0.000506 0.000057 0.000055 -0.051095 13 14 15 16 1 C 0.000000 0.000000 0.000000 -0.000001 2 C -0.000019 -0.000037 0.000000 0.000034 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.004998 0.002252 0.000052 0.000925 7 C -0.070857 -0.041560 0.002538 -0.002890 8 H 0.000923 -0.000008 -0.000016 0.000387 9 H 0.000796 -0.000012 -0.000017 0.000506 10 H 0.000889 -0.000702 -0.000050 0.000057 11 H 0.001087 -0.000781 -0.000052 0.000055 12 C 0.546106 0.403689 -0.051175 -0.051095 13 C 5.208893 -0.044303 0.397238 0.398957 14 H -0.044303 0.461665 -0.002687 0.002226 15 H 0.397238 -0.002687 0.465276 -0.022205 16 H 0.398957 0.002226 -0.022205 0.464372 Mulliken atomic charges: 1 1 C -0.419901 2 C -0.203621 3 H 0.205355 4 H 0.210029 5 H 0.220330 6 C -0.468481 7 C -0.442539 8 H 0.222129 9 H 0.224985 10 H 0.230613 11 H 0.219264 12 C -0.203481 13 C -0.434712 14 H 0.220258 15 H 0.211098 16 H 0.208674 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004517 2 C 0.016709 6 C -0.021367 7 C 0.007338 12 C 0.016777 13 C -0.014940 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= -0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1399 ZZ= -40.2057 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7800 ZZ= -1.2858 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5993 YYY= -0.0929 ZZZ= 0.7312 XYY= -4.5059 XXY= -2.5093 XXZ= -3.7594 XZZ= 4.2686 YZZ= -0.6310 YYZ= -0.0362 XYZ= -5.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9834 YYYY= -142.4328 ZZZZ= -81.5581 XXXY= -13.2961 XXXZ= -0.6697 YYYX= -0.3553 YYYZ= -1.4746 ZZZX= -1.0853 ZZZY= -1.7992 XXYY= -182.6011 XXZZ= -185.1262 YYZZ= -35.7247 XXYZ= -5.6813 YYXZ= -0.7695 ZZXY= 1.9129 N-N= 2.153697058201D+02 E-N=-9.689067919551D+02 KE= 2.312797384730D+02 1|1|UNPC-CHWS-LAP71|FOpt|RHF|3-21G|C6H10|RL1210|09-Mar-2013|0||# opt h f/3-21g geom=connectivity||hexopt4||0,1|C,-1.2562372536,0.7008584232,0 .4088741452|C,-0.5468917873,0.0054537217,1.2721186026|H,-1.5829673551, 0.2808894647,-0.5247549876|H,-1.5423367446,1.7176820742,0.5994893969|H ,-0.2370890543,0.4606425549,2.1976553714|C,-0.0947898193,-1.4200460197 ,1.0647103528|C,1.4435057145,-1.4998362023,0.9628605181|H,-0.540508247 5,-1.8202423667,0.1614331837|H,-0.4261927307,-2.0302110087,1.899586124 7|H,1.7677536309,-0.8871034758,0.1261604979|H,1.881864484,-1.058633158 8,1.85522761|C,2.0052252624,-2.8944547093,0.7923888045|C,1.3212515483, -4.0169493429,0.720256314|H,3.0792220131,-2.9345706136,0.7251111261|H, 1.8151079641,-4.9620379831,0.5972156924|H,0.2507200153,-4.0501909278,0 .7789546375||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6909706|RMSD=4 .090e-009|RMSF=1.285e-005|Dipole=0.0955998,0.0523285,0.0407337|Quadrup ole=0.0993685,0.5316195,-0.630988,0.0182215,0.7098681,0.5358676|PG=C01 [X(C6H10)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 09 20:54:49 2013.