Entering Link 1 = C:\G09W\l1.exe PID= 728. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jm_anti4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.72352 0.23391 0.77114 H -1.99532 0.85514 1.59885 C -0.26018 -0.21027 0.58965 H -0.2344 -1.16404 0.10535 H 0.21167 -0.2836 1.54719 C 0.48695 0.82382 -0.27294 H 0.0151 0.89716 -1.23048 H 0.46117 1.77759 0.21137 C -2.66701 -0.16203 -0.11746 H -2.39521 -0.78326 -0.94517 H -3.68375 0.14659 0.00864 C 1.95029 0.37964 -0.45443 H 2.72028 1.11219 -0.57848 C 2.2628 -0.93903 -0.45703 H 3.27953 -1.24765 -0.58313 H 1.4928 -1.67157 -0.33297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 30.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -90.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) -30.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -150.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0001 estimate D2E/DX2 ! ! D9 D(3,1,9,10) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 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 -1.723520 0.233911 0.771145 2 1 0 -1.995323 0.855142 1.598849 3 6 0 -0.260179 -0.210267 0.589653 4 1 0 -0.234399 -1.164040 0.105346 5 1 0 0.211672 -0.283602 1.547191 6 6 0 0.486946 0.823822 -0.272939 7 1 0 0.015096 0.897156 -1.230477 8 1 0 0.461167 1.777595 0.211368 9 6 0 -2.667009 -0.162029 -0.117465 10 1 0 -2.395206 -0.783259 -0.945170 11 1 0 -3.683747 0.146586 0.008638 12 6 0 1.950287 0.379644 -0.454431 13 1 0 2.720282 1.112187 -0.578483 14 6 0 2.262797 -0.939029 -0.457026 15 1 0 3.279534 -1.247646 -0.583127 16 1 0 1.492802 -1.671572 -0.332972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.067328 1.070000 0.000000 5 H 2.148263 2.483995 1.070000 1.747303 0.000000 6 C 2.514809 3.109057 1.540000 2.148263 2.148263 7 H 2.732978 3.471114 2.148263 2.468846 3.024610 8 H 2.732978 2.968226 2.148263 3.024610 2.468846 9 C 1.355200 2.105120 2.509019 2.640315 3.327561 10 H 2.105120 3.052261 2.691159 2.432625 3.641062 11 H 2.105120 2.425200 3.490808 3.691218 4.210284 12 C 3.875582 4.473243 2.514809 2.732978 2.732978 13 H 4.726546 5.200364 3.463607 3.791962 3.572092 14 C 4.333003 5.057396 2.827019 2.569607 2.941697 15 H 5.390696 6.083326 3.870547 3.581719 3.857384 16 H 3.898034 4.720512 2.461624 1.852819 2.665102 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 3.308098 3.091012 3.695370 0.000000 10 H 3.367700 2.952075 4.006796 1.070000 0.000000 11 H 4.234692 3.972430 4.458878 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.661157 4.525094 13 H 2.272510 2.790944 2.483995 5.555094 5.467667 14 C 2.509019 3.003658 3.327561 5.002202 4.686100 15 H 3.490808 3.959267 4.210284 6.062737 5.705208 16 H 2.691159 3.096368 3.641061 4.430485 4.034909 11 12 13 14 15 11 H 0.000000 12 C 5.657834 0.000000 13 H 6.502975 1.070000 0.000000 14 C 6.062737 1.355200 2.105120 0.000000 15 H 7.126103 2.105120 2.425200 1.070000 0.000000 16 H 5.497186 2.105120 3.052261 1.070000 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 -1.838451 0.150317 0.469966 2 1 0 -2.276610 0.802496 1.196313 3 6 0 -0.340868 -0.198972 0.552678 4 1 0 -0.180177 -1.177637 0.151065 5 1 0 -0.025356 -0.176685 1.574860 6 6 0 0.471340 0.828209 -0.257766 7 1 0 0.155828 0.805921 -1.279947 8 1 0 0.310649 1.806874 0.143847 9 6 0 -2.601379 -0.368322 -0.522769 10 1 0 -2.163220 -1.020499 -1.249117 11 1 0 -3.641908 -0.125636 -0.580236 12 6 0 1.968923 0.478920 -0.175054 13 1 0 2.703247 1.255083 -0.231961 14 6 0 2.356744 -0.811497 -0.030192 15 1 0 3.397273 -1.054185 0.027276 16 1 0 1.622420 -1.587660 0.026717 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7267210 1.6709307 1.5905376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7906168142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677470886 A.U. after 12 cycles Convg = 0.5161D-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 -- -11.17734 -11.17702 -11.16558 -11.16459 -11.16005 Alpha occ. eigenvalues -- -11.15865 -1.09762 -1.03946 -0.96240 -0.87278 Alpha occ. eigenvalues -- -0.76692 -0.74036 -0.65653 -0.65142 -0.58795 Alpha occ. eigenvalues -- -0.58665 -0.55977 -0.51386 -0.50595 -0.48776 Alpha occ. eigenvalues -- -0.46271 -0.35515 -0.34914 Alpha virt. eigenvalues -- 0.17105 0.19048 0.28377 0.28712 0.29474 Alpha virt. eigenvalues -- 0.32482 0.34410 0.35121 0.37380 0.38243 Alpha virt. eigenvalues -- 0.39400 0.41429 0.44642 0.50452 0.52215 Alpha virt. eigenvalues -- 0.56696 0.59234 0.86862 0.91850 0.93243 Alpha virt. eigenvalues -- 0.95101 0.98581 0.99718 1.01530 1.05794 Alpha virt. eigenvalues -- 1.08030 1.09602 1.10166 1.10521 1.13128 Alpha virt. eigenvalues -- 1.17801 1.19809 1.31313 1.32810 1.33295 Alpha virt. eigenvalues -- 1.35580 1.39074 1.39529 1.40513 1.41633 Alpha virt. eigenvalues -- 1.45762 1.51239 1.62597 1.67128 1.68064 Alpha virt. eigenvalues -- 1.75492 1.81733 1.99783 2.10927 2.23585 Alpha virt. eigenvalues -- 2.56789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.296417 0.399951 0.279410 -0.046009 -0.040229 -0.090165 2 H 0.399951 0.444387 -0.031057 0.001585 -0.001238 0.000933 3 C 0.279410 -0.031057 5.461721 0.393097 0.386811 0.242129 4 H -0.046009 0.001585 0.393097 0.488321 -0.023027 -0.044765 5 H -0.040229 -0.001238 0.386811 -0.023027 0.487287 -0.046278 6 C -0.090165 0.000933 0.242129 -0.044765 -0.046278 5.455905 7 H 0.000408 0.000088 -0.045074 -0.001585 0.003136 0.383068 8 H -0.001215 0.000351 -0.042666 0.003090 -0.001519 0.386739 9 C 0.526154 -0.039507 -0.091143 0.000616 0.002534 0.000011 10 H -0.054240 0.001976 -0.002029 0.001514 0.000058 0.000295 11 H -0.050282 -0.001306 0.002524 0.000041 -0.000051 -0.000054 12 C 0.005279 -0.000034 -0.076470 -0.002251 0.000361 0.265107 13 H -0.000035 0.000000 0.002051 -0.000002 -0.000001 -0.030471 14 C 0.000212 -0.000002 -0.016296 -0.002752 0.001825 -0.084092 15 H -0.000001 0.000000 0.000210 0.000030 -0.000046 0.002459 16 H 0.000122 0.000000 -0.001300 0.002349 0.000013 -0.002388 7 8 9 10 11 12 1 C 0.000408 -0.001215 0.526154 -0.054240 -0.050282 0.005279 2 H 0.000088 0.000351 -0.039507 0.001976 -0.001306 -0.000034 3 C -0.045074 -0.042666 -0.091143 -0.002029 0.002524 -0.076470 4 H -0.001585 0.003090 0.000616 0.001514 0.000041 -0.002251 5 H 0.003136 -0.001519 0.002534 0.000058 -0.000051 0.000361 6 C 0.383068 0.386739 0.000011 0.000295 -0.000054 0.265107 7 H 0.483418 -0.023165 0.002267 0.000377 -0.000016 -0.042674 8 H -0.023165 0.501297 0.000392 0.000003 -0.000002 -0.045023 9 C 0.002267 0.000392 5.225022 0.400302 0.393975 -0.000019 10 H 0.000377 0.000003 0.400302 0.464186 -0.018935 -0.000011 11 H -0.000016 -0.000002 0.393975 -0.018935 0.463240 0.000001 12 C -0.042674 -0.045023 -0.000019 -0.000011 0.000001 5.294684 13 H 0.000599 -0.001698 0.000000 0.000000 0.000000 0.402147 14 C -0.000613 0.002832 -0.000002 -0.000004 0.000000 0.531391 15 H -0.000062 -0.000041 0.000000 0.000000 0.000000 -0.048944 16 H 0.000212 0.000048 -0.000020 0.000002 0.000000 -0.053618 13 14 15 16 1 C -0.000035 0.000212 -0.000001 0.000122 2 H 0.000000 -0.000002 0.000000 0.000000 3 C 0.002051 -0.016296 0.000210 -0.001300 4 H -0.000002 -0.002752 0.000030 0.002349 5 H -0.000001 0.001825 -0.000046 0.000013 6 C -0.030471 -0.084092 0.002459 -0.002388 7 H 0.000599 -0.000613 -0.000062 0.000212 8 H -0.001698 0.002832 -0.000041 0.000048 9 C 0.000000 -0.000002 0.000000 -0.000020 10 H 0.000000 -0.000004 0.000000 0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.402147 0.531391 -0.048944 -0.053618 13 H 0.443056 -0.040224 -0.001497 0.001852 14 C -0.040224 5.245552 0.394847 0.399333 15 H -0.001497 0.394847 0.459314 -0.018658 16 H 0.001852 0.399333 -0.018658 0.461581 Mulliken atomic charges: 1 1 C -0.225776 2 H 0.223874 3 C -0.461917 4 H 0.229750 5 H 0.230365 6 C -0.438432 7 H 0.239616 8 H 0.220577 9 C -0.420581 10 H 0.206508 11 H 0.210866 12 C -0.229926 13 H 0.224222 14 C -0.432007 15 H 0.212388 16 H 0.210472 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001902 3 C -0.001802 6 C 0.021761 9 C -0.003207 12 C -0.005704 14 C -0.009146 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 801.3604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0376 Y= 0.3151 Z= 0.1006 Tot= 0.3329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4937 YY= -38.1834 ZZ= -40.2469 XY= -0.2640 XZ= 0.1943 YZ= 1.3357 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4810 YY= 0.7912 ZZ= -1.2723 XY= -0.2640 XZ= 0.1943 YZ= 1.3357 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5838 YYY= 0.5424 ZZZ= 1.1170 XYY= 4.6912 XXY= 4.2903 XXZ= -0.7011 XZZ= -4.8771 YZZ= 0.8284 YYZ= -0.0310 XYZ= -4.3069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5220 YYYY= -143.6387 ZZZZ= -98.8974 XXXY= -10.4830 XXXZ= 7.0081 YYYX= -0.2783 YYYZ= 2.9441 ZZZX= 0.5002 ZZZY= 2.5765 XXYY= -168.4671 XXZZ= -172.3892 YYZZ= -41.9359 XXYZ= 6.0469 YYXZ= 0.1450 ZZXY= 1.1258 N-N= 2.167906168142D+02 E-N=-9.716826476498D+02 KE= 2.311458046004D+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 -0.021149643 -0.029785654 -0.040923497 2 1 0.002748368 0.002470321 0.002539985 3 6 -0.028183935 0.022439397 0.002692901 4 1 -0.005103408 -0.005188705 -0.000127896 5 1 0.006386954 -0.002693067 0.006921366 6 6 0.026041915 -0.012447585 0.007178595 7 1 -0.005603738 0.003584285 -0.008092756 8 1 -0.001925450 0.009914366 0.002324922 9 6 0.032166478 0.019790369 0.039396666 10 1 -0.004020695 -0.002282886 -0.002726313 11 1 -0.003185836 -0.001304176 -0.004874718 12 6 -0.005000819 -0.050256816 0.000475892 13 1 0.000020728 0.003669028 -0.000948181 14 6 -0.002478023 0.052000478 -0.001999816 15 1 0.000408595 -0.005080351 -0.000457831 16 1 0.008878510 -0.004829004 -0.001379319 ------------------------------------------------------------------- Cartesian Forces: Max 0.052000478 RMS 0.017101301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042959618 RMS 0.011104106 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=-2.76222064D-02 EMin= 2.36824079D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.20329296 RMS(Int)= 0.01182884 Iteration 2 RMS(Cart)= 0.01751097 RMS(Int)= 0.00059426 Iteration 3 RMS(Cart)= 0.00018608 RMS(Int)= 0.00058989 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00058989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00270 0.00000 0.00665 0.00665 2.02865 R2 2.91018 -0.01021 0.00000 -0.03213 -0.03213 2.87805 R3 2.56096 -0.04296 0.00000 -0.07456 -0.07456 2.48639 R4 2.02201 0.00456 0.00000 0.01122 0.01122 2.03323 R5 2.02201 0.00920 0.00000 0.02262 0.02262 2.04463 R6 2.91018 0.00918 0.00000 0.02887 0.02887 2.93905 R7 2.02201 0.00996 0.00000 0.02450 0.02450 2.04651 R8 2.02201 0.00994 0.00000 0.02445 0.02445 2.04645 R9 2.91018 0.00354 0.00000 0.01114 0.01114 2.92132 R10 2.02201 0.00241 0.00000 0.00594 0.00594 2.02794 R11 2.02201 0.00208 0.00000 0.00511 0.00511 2.02712 R12 2.02201 0.00264 0.00000 0.00649 0.00649 2.02849 R13 2.56096 -0.03938 0.00000 -0.06835 -0.06835 2.49261 R14 2.02201 0.00191 0.00000 0.00469 0.00469 2.02670 R15 2.02201 -0.00324 0.00000 -0.00798 -0.00798 2.01403 A1 2.09440 -0.01013 0.00000 -0.04465 -0.04470 2.04970 A2 2.09440 -0.00325 0.00000 -0.00852 -0.00858 2.08582 A3 2.09440 0.01338 0.00000 0.05317 0.05312 2.14751 A4 1.91063 -0.00501 0.00000 -0.03083 -0.03110 1.87953 A5 1.91063 0.00081 0.00000 0.00691 0.00692 1.91755 A6 1.91063 0.00397 0.00000 0.01813 0.01809 1.92873 A7 1.91063 -0.00030 0.00000 -0.00920 -0.00920 1.90143 A8 1.91063 0.00366 0.00000 0.02959 0.02978 1.94042 A9 1.91063 -0.00313 0.00000 -0.01461 -0.01458 1.89605 A10 1.91063 -0.00855 0.00000 -0.02121 -0.02409 1.88654 A11 1.91063 -0.00948 0.00000 -0.03991 -0.03961 1.87103 A12 1.91063 0.03456 0.00000 0.15091 0.14993 2.06056 A13 1.91063 0.00277 0.00000 -0.03338 -0.03541 1.87522 A14 1.91063 -0.00831 0.00000 -0.01215 -0.01461 1.89602 A15 1.91063 -0.01099 0.00000 -0.04426 -0.04379 1.86685 A16 2.09440 0.00260 0.00000 0.01362 0.01362 2.10802 A17 2.09440 0.00425 0.00000 0.02231 0.02231 2.11671 A18 2.09440 -0.00685 0.00000 -0.03594 -0.03594 2.05846 A19 2.09440 -0.02109 0.00000 -0.08716 -0.08727 2.00712 A20 2.09440 0.03695 0.00000 0.14682 0.14670 2.24110 A21 2.09440 -0.01585 0.00000 -0.05966 -0.05979 2.03461 A22 2.09440 -0.00016 0.00000 -0.00082 -0.00085 2.09355 A23 2.09440 0.00985 0.00000 0.05166 0.05163 2.14603 A24 2.09440 -0.00969 0.00000 -0.05084 -0.05086 2.04353 D1 2.61799 -0.00126 0.00000 0.01144 0.01155 2.62954 D2 0.52360 0.00168 0.00000 0.03735 0.03726 0.56086 D3 -1.57080 0.00258 0.00000 0.03991 0.03966 -1.53114 D4 -0.52360 -0.00206 0.00000 -0.00823 -0.00796 -0.53156 D5 -2.61799 0.00088 0.00000 0.01768 0.01775 -2.60024 D6 1.57080 0.00179 0.00000 0.02024 0.02015 1.59094 D7 3.14159 0.00054 0.00000 0.00711 0.00700 -3.13460 D8 0.00000 0.00053 0.00000 0.00697 0.00686 0.00686 D9 0.00000 0.00134 0.00000 0.02678 0.02690 0.02689 D10 3.14159 0.00133 0.00000 0.02664 0.02676 -3.11484 D11 -1.04720 0.00458 0.00000 0.02524 0.02502 -1.02218 D12 1.04720 -0.00307 0.00000 -0.05307 -0.05272 0.99448 D13 3.14159 -0.00117 0.00000 -0.03931 -0.03982 3.10177 D14 1.04720 0.00311 0.00000 0.01671 0.01675 1.06395 D15 3.14159 -0.00453 0.00000 -0.06160 -0.06099 3.08061 D16 -1.04720 -0.00264 0.00000 -0.04784 -0.04809 -1.09529 D17 3.14159 0.00307 0.00000 0.01462 0.01453 -3.12707 D18 -1.04720 -0.00457 0.00000 -0.06369 -0.06321 -1.11041 D19 1.04720 -0.00268 0.00000 -0.04993 -0.05031 0.99688 D20 -2.61799 0.00079 0.00000 0.01462 0.01553 -2.60247 D21 0.52360 0.00202 0.00000 0.04491 0.04566 0.56925 D22 1.57080 -0.00481 0.00000 -0.04438 -0.04457 1.52622 D23 -1.57080 -0.00359 0.00000 -0.01409 -0.01445 -1.58524 D24 -0.52360 0.00361 0.00000 0.03105 0.03058 -0.49302 D25 2.61799 0.00483 0.00000 0.06134 0.06071 2.67870 D26 3.14159 -0.00109 0.00000 -0.02383 -0.02395 3.11765 D27 0.00000 -0.00032 0.00000 -0.00980 -0.00991 -0.00992 D28 0.00000 0.00013 0.00000 0.00646 0.00658 0.00658 D29 3.14159 0.00091 0.00000 0.02050 0.02062 -3.12098 Item Value Threshold Converged? Maximum Force 0.042960 0.000450 NO RMS Force 0.011104 0.000300 NO Maximum Displacement 0.885257 0.001800 NO RMS Displacement 0.208778 0.001200 NO Predicted change in Energy=-1.552070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804487 0.274961 0.745994 2 1 0 -1.998249 0.967536 1.543010 3 6 0 -0.389556 -0.274788 0.622415 4 1 0 -0.457171 -1.256945 0.188323 5 1 0 0.060950 -0.354367 1.602913 6 6 0 0.486437 0.666918 -0.252066 7 1 0 0.020034 0.752006 -1.225742 8 1 0 0.459871 1.647208 0.207366 9 6 0 -2.773448 -0.044624 -0.084764 10 1 0 -2.604092 -0.739619 -0.884722 11 1 0 -3.754206 0.378449 0.014317 12 6 0 1.975538 0.300854 -0.447963 13 1 0 2.635471 1.137815 -0.575407 14 6 0 2.523706 -0.897359 -0.508309 15 1 0 3.579142 -0.995742 -0.671390 16 1 0 1.961260 -1.797703 -0.413876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073517 0.000000 3 C 1.522999 2.231313 0.000000 4 H 2.114945 3.026287 1.075937 0.000000 5 H 2.147142 2.447716 1.081972 1.756178 0.000000 6 C 2.529444 3.079989 1.555278 2.187598 2.159863 7 H 2.728404 3.433060 2.153544 2.502635 3.037601 8 H 2.701944 2.878933 2.141929 3.045559 2.472447 9 C 1.315743 2.067619 2.497203 2.628582 3.313307 10 H 2.080379 3.029076 2.718768 2.455264 3.665950 11 H 2.085058 2.401523 3.481002 3.684459 4.197150 12 C 3.964188 4.494376 2.659086 2.957983 2.881155 13 H 4.712095 5.097847 3.546972 3.985297 3.687797 14 C 4.656271 5.304132 3.186413 3.082243 3.288961 15 H 5.710265 6.313899 4.236068 4.135113 4.238100 16 H 4.452200 5.210917 2.986554 2.550269 3.124393 6 7 8 9 10 6 C 0.000000 7 H 1.082967 0.000000 8 H 1.082937 1.746036 0.000000 9 C 3.340829 3.120896 3.660873 0.000000 10 H 3.453979 3.037643 4.034534 1.073142 0.000000 11 H 4.258783 3.990260 4.405163 1.072704 1.838779 12 C 1.545897 2.152318 2.130580 4.775368 4.716603 13 H 2.223654 2.722553 2.367583 5.558354 5.574356 14 C 2.581295 3.082773 3.353569 5.382043 5.144014 15 H 3.536255 4.003646 4.181776 6.450129 6.192212 16 H 2.876741 3.305828 3.808874 5.059552 4.709955 11 12 13 14 15 11 H 0.000000 12 C 5.748886 0.000000 13 H 6.461608 1.073433 0.000000 14 C 6.427519 1.319031 2.039345 0.000000 15 H 7.492436 2.074278 2.334908 1.072484 0.000000 16 H 6.130705 2.098882 3.016276 1.065778 1.824006 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 -1.918095 0.135170 0.430691 2 1 0 -2.297491 0.836154 1.149801 3 6 0 -0.459823 -0.284262 0.561242 4 1 0 -0.371270 -1.284097 0.173778 5 1 0 -0.169140 -0.284407 1.603436 6 6 0 0.461964 0.701534 -0.211678 7 1 0 0.154073 0.705930 -1.249946 8 1 0 0.276882 1.691668 0.185979 9 6 0 -2.708312 -0.304609 -0.524993 10 1 0 -2.352221 -1.010392 -1.250736 11 1 0 -3.724908 0.028427 -0.604442 12 6 0 1.989047 0.469056 -0.150296 13 1 0 2.586318 1.358606 -0.215301 14 6 0 2.640911 -0.674129 -0.060594 15 1 0 3.713322 -0.679563 -0.049390 16 1 0 2.150284 -1.618877 -0.009418 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0235866 1.5016011 1.4561419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8652130819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686158136 A.U. after 13 cycles Convg = 0.1994D-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 0.004395121 -0.001377656 -0.002185623 2 1 0.001931660 0.001848879 0.001056730 3 6 0.000220188 0.005062659 0.000693777 4 1 0.004332580 -0.005099356 -0.002499670 5 1 0.000893666 -0.002435068 0.000740271 6 6 0.010439574 -0.001813542 0.001080250 7 1 -0.000287735 0.001702152 -0.001663580 8 1 -0.001132864 0.002403787 -0.001497381 9 6 0.001238631 0.001348583 0.002904535 10 1 -0.002846477 -0.000662156 -0.001736972 11 1 -0.001044288 -0.001381214 -0.002017562 12 6 -0.009390665 -0.004400196 0.002970886 13 1 -0.002121133 0.004867308 0.000248420 14 6 -0.004518098 0.007816451 0.000337819 15 1 0.000516322 -0.002485920 -0.000033182 16 1 -0.002626481 -0.005394712 0.001601280 ------------------------------------------------------------------- Cartesian Forces: Max 0.010439574 RMS 0.003381589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018218465 RMS 0.004180882 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= -8.69D-03 DEPred=-1.55D-02 R= 5.60D-01 SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0539D+00 Trust test= 5.60D-01 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01236 0.01242 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03475 Eigenvalues --- 0.04219 0.05296 0.05375 0.08933 0.10031 Eigenvalues --- 0.12594 0.13309 0.15121 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16105 0.21247 0.21979 Eigenvalues --- 0.22026 0.25814 0.28276 0.28519 0.34451 Eigenvalues --- 0.36497 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38674 Eigenvalues --- 0.52723 0.54645 RFO step: Lambda=-3.33189625D-03 EMin= 2.36115619D-03 Quartic linear search produced a step of -0.23464. Iteration 1 RMS(Cart)= 0.09201074 RMS(Int)= 0.00280873 Iteration 2 RMS(Cart)= 0.00443454 RMS(Int)= 0.00014069 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00014045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00163 -0.00156 0.00563 0.00407 2.03273 R2 2.87805 -0.00366 0.00754 -0.02053 -0.01299 2.86506 R3 2.48639 0.00266 0.01750 -0.02303 -0.00554 2.48086 R4 2.03323 0.00539 -0.00263 0.01490 0.01227 2.04549 R5 2.04463 0.00122 -0.00531 0.01036 0.00506 2.04969 R6 2.93905 -0.00522 -0.00677 -0.00413 -0.01091 2.92814 R7 2.04651 0.00175 -0.00575 0.01210 0.00635 2.05286 R8 2.04645 0.00157 -0.00574 0.01170 0.00597 2.05242 R9 2.92132 -0.01822 -0.00261 -0.04463 -0.04725 2.87408 R10 2.02794 0.00127 -0.00139 0.00467 0.00327 2.03122 R11 2.02712 0.00022 -0.00120 0.00223 0.00103 2.02815 R12 2.02849 0.00246 -0.00152 0.00728 0.00576 2.03425 R13 2.49261 -0.00278 0.01604 -0.02848 -0.01245 2.48016 R14 2.02670 0.00074 -0.00110 0.00314 0.00204 2.02874 R15 2.01403 0.00609 0.00187 0.00964 0.01151 2.02554 A1 2.04970 -0.00376 0.01049 -0.02945 -0.01896 2.03073 A2 2.08582 0.00034 0.00201 0.00061 0.00263 2.08844 A3 2.14751 0.00342 -0.01246 0.02891 0.01644 2.16396 A4 1.87953 0.00411 0.00730 0.02114 0.02850 1.90803 A5 1.91755 0.00070 -0.00162 0.00616 0.00451 1.92206 A6 1.92873 -0.00276 -0.00425 -0.00112 -0.00532 1.92340 A7 1.90143 -0.00139 0.00216 -0.01493 -0.01296 1.88847 A8 1.94042 -0.00181 -0.00699 -0.00596 -0.01302 1.92740 A9 1.89605 0.00116 0.00342 -0.00528 -0.00189 1.89416 A10 1.88654 0.00498 0.00565 -0.00248 0.00312 1.88966 A11 1.87103 0.00585 0.00929 0.01859 0.02812 1.89915 A12 2.06056 -0.01687 -0.03518 -0.01446 -0.04955 2.01101 A13 1.87522 -0.00325 0.00831 -0.00542 0.00319 1.87842 A14 1.89602 0.00469 0.00343 -0.00665 -0.00324 1.89278 A15 1.86685 0.00531 0.01027 0.01128 0.02193 1.88877 A16 2.10802 0.00246 -0.00320 0.01564 0.01244 2.12046 A17 2.11671 0.00145 -0.00524 0.01350 0.00826 2.12497 A18 2.05846 -0.00391 0.00843 -0.02915 -0.02072 2.03774 A19 2.00712 0.00009 0.02048 -0.03331 -0.01304 1.99408 A20 2.24110 -0.00976 -0.03442 0.01410 -0.02053 2.22056 A21 2.03461 0.00968 0.01403 0.02006 0.03387 2.06848 A22 2.09355 0.00294 0.00020 0.01365 0.01374 2.10729 A23 2.14603 -0.00096 -0.01211 0.01109 -0.00113 2.14490 A24 2.04353 -0.00198 0.01193 -0.02445 -0.01262 2.03091 D1 2.62954 0.00153 -0.00271 0.04584 0.04316 2.67270 D2 0.56086 0.00040 -0.00874 0.04797 0.03922 0.60008 D3 -1.53114 0.00025 -0.00931 0.05128 0.04206 -1.48907 D4 -0.53156 0.00142 0.00187 0.04960 0.05142 -0.48014 D5 -2.60024 0.00029 -0.00416 0.05173 0.04749 -2.55276 D6 1.59094 0.00015 -0.00473 0.05504 0.05033 1.64127 D7 -3.13460 0.00011 -0.00164 0.00522 0.00363 -3.13097 D8 0.00686 -0.00017 -0.00161 -0.00189 -0.00345 0.00341 D9 0.02689 0.00026 -0.00631 0.00170 -0.00467 0.02223 D10 -3.11484 -0.00002 -0.00628 -0.00542 -0.01175 -3.12659 D11 -1.02218 -0.00203 -0.00587 0.03731 0.03153 -0.99065 D12 0.99448 -0.00034 0.01237 0.03925 0.05169 1.04617 D13 3.10177 -0.00005 0.00934 0.05929 0.06859 -3.11283 D14 1.06395 0.00013 -0.00393 0.05921 0.05526 1.11921 D15 3.08061 0.00182 0.01431 0.06114 0.07542 -3.12716 D16 -1.09529 0.00212 0.01128 0.08119 0.09231 -1.00297 D17 -3.12707 -0.00194 -0.00341 0.03376 0.03043 -3.09663 D18 -1.11041 -0.00025 0.01483 0.03569 0.05059 -1.05982 D19 0.99688 0.00005 0.01181 0.05574 0.06749 1.06437 D20 -2.60247 -0.00127 -0.00364 -0.11680 -0.12063 -2.72310 D21 0.56925 -0.00174 -0.01071 -0.15268 -0.16314 0.40611 D22 1.52622 0.00066 0.01046 -0.09677 -0.08663 1.43959 D23 -1.58524 0.00019 0.00339 -0.13265 -0.12914 -1.71438 D24 -0.49302 -0.00066 -0.00718 -0.09298 -0.10030 -0.59332 D25 2.67870 -0.00113 -0.01424 -0.12886 -0.14281 2.53589 D26 3.11765 0.00017 0.00562 0.01860 0.02454 -3.14100 D27 -0.00992 -0.00080 0.00233 -0.00717 -0.00453 -0.01444 D28 0.00658 -0.00016 -0.00154 -0.01698 -0.01884 -0.01226 D29 -3.12098 -0.00113 -0.00484 -0.04275 -0.04790 3.11430 Item Value Threshold Converged? Maximum Force 0.018218 0.000450 NO RMS Force 0.004181 0.000300 NO Maximum Displacement 0.302623 0.001800 NO RMS Displacement 0.091258 0.001200 NO Predicted change in Energy=-2.008250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769065 0.246573 0.718191 2 1 0 -1.956037 0.929068 1.528323 3 6 0 -0.347885 -0.263810 0.582574 4 1 0 -0.359891 -1.233278 0.101284 5 1 0 0.102903 -0.377610 1.562522 6 6 0 0.504088 0.737004 -0.238087 7 1 0 0.023929 0.882991 -1.201540 8 1 0 0.510338 1.694419 0.274671 9 6 0 -2.748557 -0.086156 -0.090120 10 1 0 -2.597036 -0.772866 -0.903030 11 1 0 -3.739515 0.307719 0.031267 12 6 0 1.945926 0.316520 -0.477713 13 1 0 2.619125 1.134492 -0.668849 14 6 0 2.430643 -0.903020 -0.460820 15 1 0 3.473107 -1.081760 -0.644837 16 1 0 1.829125 -1.765686 -0.253735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075673 0.000000 3 C 1.516125 2.214397 0.000000 4 H 2.134550 3.043002 1.082429 0.000000 5 H 2.146337 2.438813 1.084647 1.755438 0.000000 6 C 2.514402 3.034684 1.549507 2.177991 2.155344 7 H 2.702817 3.372617 2.153244 2.514610 3.038979 8 H 2.736539 2.870612 2.160095 3.059211 2.473433 9 C 1.312814 2.068363 2.499461 2.656736 3.308625 10 H 2.086420 3.036270 2.743144 2.495083 3.677614 11 H 2.087648 2.409989 3.483352 3.715027 4.192683 12 C 3.903362 4.429979 2.592790 2.837940 2.835685 13 H 4.687055 5.079554 3.510620 3.882522 3.687390 14 C 4.511006 5.153271 3.036030 2.865679 3.128633 15 H 5.576978 6.183984 4.095798 3.907881 4.089809 16 H 4.235657 4.976432 2.773880 2.280633 2.864504 6 7 8 9 10 6 C 0.000000 7 H 1.086328 0.000000 8 H 1.086095 1.753343 0.000000 9 C 3.358451 3.140252 3.731477 0.000000 10 H 3.512667 3.114550 4.138870 1.074873 0.000000 11 H 4.273758 4.001782 4.476989 1.073251 1.829162 12 C 1.520896 2.130467 2.127346 4.727637 4.691072 13 H 2.194751 2.661213 2.377126 5.535063 5.558883 14 C 2.539863 3.087196 3.312885 5.256311 5.048767 15 H 3.505485 4.008366 4.163012 6.325192 6.083479 16 H 2.831859 3.342537 3.740419 4.878807 4.582376 11 12 13 14 15 11 H 0.000000 12 C 5.708185 0.000000 13 H 6.450272 1.076479 0.000000 14 C 6.307050 1.312445 2.056758 0.000000 15 H 7.376292 2.077354 2.375213 1.073565 0.000000 16 H 5.948947 2.097472 3.034378 1.071868 1.823018 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 -1.873020 0.109323 0.429942 2 1 0 -2.235580 0.773717 1.194274 3 6 0 -0.413635 -0.290898 0.522960 4 1 0 -0.276776 -1.257355 0.055110 5 1 0 -0.114469 -0.372238 1.562355 6 6 0 0.478077 0.773842 -0.164173 7 1 0 0.144969 0.884996 -1.192177 8 1 0 0.331536 1.727769 0.333974 9 6 0 -2.685916 -0.295273 -0.518206 10 1 0 -2.357513 -0.966566 -1.290779 11 1 0 -3.710586 0.021617 -0.556940 12 6 0 1.967281 0.465071 -0.171526 13 1 0 2.598250 1.332428 -0.263053 14 6 0 2.534254 -0.713994 -0.067312 15 1 0 3.603170 -0.812305 -0.084473 16 1 0 1.974759 -1.620486 0.051598 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6982171 1.5671996 1.5047813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6338973754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688781792 A.U. after 11 cycles Convg = 0.7727D-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 0.004136540 -0.001235499 0.004006176 2 1 0.000838416 0.001273752 -0.000397486 3 6 -0.000759709 0.003202654 -0.000237040 4 1 0.000711882 0.000211455 -0.001016794 5 1 -0.000261580 -0.001425569 -0.000432537 6 6 0.003253258 -0.003586354 -0.000884542 7 1 -0.000452462 0.002202711 0.000703613 8 1 -0.001537101 -0.000220047 -0.001203180 9 6 -0.003010451 -0.001267651 -0.001622213 10 1 -0.001016414 -0.000177384 -0.000219940 11 1 -0.000175276 -0.000051282 -0.000983254 12 6 -0.002811990 0.006523495 0.003796480 13 1 -0.000251239 0.000084259 -0.002163727 14 6 0.001792736 -0.003455479 0.001329635 15 1 -0.000283639 -0.001165696 -0.000340539 16 1 -0.000172972 -0.000913363 -0.000334655 ------------------------------------------------------------------- Cartesian Forces: Max 0.006523495 RMS 0.001989916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005644644 RMS 0.001317940 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= -2.62D-03 DEPred=-2.01D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1888D+00 Trust test= 1.31D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00238 0.00245 0.01251 0.01306 Eigenvalues --- 0.02678 0.02682 0.02683 0.02739 0.03773 Eigenvalues --- 0.04222 0.05331 0.05395 0.08821 0.09634 Eigenvalues --- 0.12411 0.13021 0.15403 0.15999 0.16000 Eigenvalues --- 0.16000 0.16029 0.16315 0.21322 0.22002 Eigenvalues --- 0.22222 0.24306 0.28252 0.28526 0.30902 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37876 Eigenvalues --- 0.53926 0.56880 RFO step: Lambda=-2.01679069D-03 EMin= 1.90736302D-03 Quartic linear search produced a step of 0.18649. Iteration 1 RMS(Cart)= 0.11859744 RMS(Int)= 0.00413231 Iteration 2 RMS(Cart)= 0.00801881 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00002847 RMS(Int)= 0.00010705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 0.00036 0.00076 0.00142 0.00218 2.03491 R2 2.86506 -0.00115 -0.00242 -0.00591 -0.00833 2.85673 R3 2.48086 0.00525 -0.00103 0.00751 0.00648 2.48734 R4 2.04549 0.00025 0.00229 0.00145 0.00374 2.04924 R5 2.04969 -0.00035 0.00094 -0.00002 0.00092 2.05061 R6 2.92814 -0.00108 -0.00203 -0.00323 -0.00526 2.92288 R7 2.05286 -0.00013 0.00118 0.00074 0.00192 2.05479 R8 2.05242 -0.00077 0.00111 -0.00117 -0.00006 2.05236 R9 2.87408 -0.00229 -0.00881 -0.00931 -0.01812 2.85595 R10 2.03122 0.00014 0.00061 0.00071 0.00132 2.03254 R11 2.02815 0.00003 0.00019 0.00032 0.00051 2.02867 R12 2.03425 0.00029 0.00107 0.00124 0.00231 2.03656 R13 2.48016 0.00564 -0.00232 0.00842 0.00610 2.48626 R14 2.02874 -0.00002 0.00038 0.00016 0.00054 2.02929 R15 2.02554 0.00077 0.00215 0.00218 0.00433 2.02986 A1 2.03073 -0.00119 -0.00354 -0.00913 -0.01284 2.01789 A2 2.08844 0.00007 0.00049 0.00101 0.00131 2.08976 A3 2.16396 0.00112 0.00307 0.00777 0.01066 2.17462 A4 1.90803 0.00036 0.00531 0.00685 0.01220 1.92023 A5 1.92206 -0.00077 0.00084 -0.00358 -0.00273 1.91933 A6 1.92340 0.00158 -0.00099 0.01027 0.00927 1.93268 A7 1.88847 -0.00001 -0.00242 -0.00639 -0.00887 1.87960 A8 1.92740 -0.00118 -0.00243 -0.00768 -0.01019 1.91721 A9 1.89416 -0.00001 -0.00035 0.00009 -0.00029 1.89386 A10 1.88966 0.00068 0.00058 0.00399 0.00449 1.89416 A11 1.89915 0.00079 0.00525 -0.00023 0.00510 1.90425 A12 2.01101 -0.00278 -0.00924 -0.00609 -0.01531 1.99569 A13 1.87842 -0.00147 0.00060 -0.01978 -0.01924 1.85918 A14 1.89278 0.00170 -0.00061 0.01599 0.01529 1.90807 A15 1.88877 0.00110 0.00409 0.00473 0.00891 1.89769 A16 2.12046 0.00080 0.00232 0.00611 0.00842 2.12888 A17 2.12497 0.00048 0.00154 0.00417 0.00570 2.13067 A18 2.03774 -0.00127 -0.00386 -0.01023 -0.01410 2.02364 A19 1.99408 0.00117 -0.00243 0.00252 -0.00033 1.99376 A20 2.22056 -0.00244 -0.00383 -0.00690 -0.01115 2.20941 A21 2.06848 0.00127 0.00632 0.00499 0.01089 2.07937 A22 2.10729 0.00126 0.00256 0.00891 0.01136 2.11865 A23 2.14490 -0.00019 -0.00021 0.00060 0.00027 2.14517 A24 2.03091 -0.00106 -0.00235 -0.00912 -0.01159 2.01932 D1 2.67270 0.00089 0.00805 0.16172 0.16968 2.84239 D2 0.60008 0.00115 0.00731 0.16750 0.17476 0.77485 D3 -1.48907 0.00066 0.00784 0.16316 0.17100 -1.31808 D4 -0.48014 0.00040 0.00959 0.12491 0.13451 -0.34563 D5 -2.55276 0.00066 0.00886 0.13069 0.13959 -2.41317 D6 1.64127 0.00017 0.00939 0.12635 0.13582 1.77709 D7 -3.13097 -0.00005 0.00068 -0.01125 -0.01064 3.14158 D8 0.00341 0.00018 -0.00064 -0.00213 -0.00284 0.00057 D9 0.02223 0.00046 -0.00087 0.02677 0.02597 0.04820 D10 -3.12659 0.00070 -0.00219 0.03589 0.03377 -3.09282 D11 -0.99065 0.00000 0.00588 -0.08547 -0.07956 -1.07021 D12 1.04617 -0.00095 0.00964 -0.10688 -0.09719 0.94898 D13 -3.11283 -0.00083 0.01279 -0.10510 -0.09232 3.07804 D14 1.11921 0.00071 0.01031 -0.07519 -0.06491 1.05429 D15 -3.12716 -0.00023 0.01406 -0.09660 -0.08255 3.07348 D16 -1.00297 -0.00012 0.01722 -0.09482 -0.07768 -1.08065 D17 -3.09663 0.00000 0.00568 -0.08738 -0.08168 3.10487 D18 -1.05982 -0.00095 0.00944 -0.10879 -0.09931 -1.15912 D19 1.06437 -0.00083 0.01259 -0.10701 -0.09444 0.96993 D20 -2.72310 -0.00096 -0.02250 -0.16658 -0.18901 -2.91211 D21 0.40611 -0.00018 -0.03042 -0.10673 -0.13715 0.26896 D22 1.43959 -0.00124 -0.01616 -0.17973 -0.19585 1.24374 D23 -1.71438 -0.00046 -0.02408 -0.11988 -0.14400 -1.85838 D24 -0.59332 -0.00100 -0.01870 -0.16744 -0.18615 -0.77946 D25 2.53589 -0.00022 -0.02663 -0.10759 -0.13429 2.40160 D26 -3.14100 -0.00084 0.00458 -0.04760 -0.04306 3.09912 D27 -0.01444 -0.00002 -0.00084 -0.01573 -0.01661 -0.03105 D28 -0.01226 -0.00003 -0.00351 0.01448 0.01100 -0.00125 D29 3.11430 0.00079 -0.00893 0.04635 0.03745 -3.13143 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.423670 0.001800 NO RMS Displacement 0.118316 0.001200 NO Predicted change in Energy=-1.500463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748222 0.228959 0.694503 2 1 0 -1.847103 0.950161 1.488008 3 6 0 -0.351290 -0.300296 0.462657 4 1 0 -0.392156 -1.212097 -0.122913 5 1 0 0.116969 -0.538784 1.412066 6 6 0 0.519322 0.751733 -0.263718 7 1 0 0.070426 0.963166 -1.231245 8 1 0 0.495813 1.681288 0.297453 9 6 0 -2.799495 -0.094422 -0.028503 10 1 0 -2.741703 -0.810032 -0.829388 11 1 0 -3.765901 0.339825 0.144532 12 6 0 1.960067 0.339769 -0.460148 13 1 0 2.613321 1.143539 -0.757897 14 6 0 2.451113 -0.875301 -0.344081 15 1 0 3.486520 -1.081273 -0.540720 16 1 0 1.853518 -1.721635 -0.060508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.511715 2.202826 0.000000 4 H 2.140964 3.063869 1.084410 0.000000 5 H 2.140855 2.465826 1.085136 1.751776 0.000000 6 C 2.516592 2.950913 1.546723 2.169620 2.153039 7 H 2.748644 3.327375 2.154875 2.484785 3.040578 8 H 2.702332 2.727861 2.161377 3.055630 2.512887 9 C 1.316241 2.073165 2.505461 2.655822 3.283057 10 H 2.094935 3.044489 2.764650 2.486189 3.642760 11 H 2.094228 2.420583 3.488628 3.723190 4.177951 12 C 3.885474 4.320004 2.569752 2.838128 2.770208 13 H 4.687108 4.997686 3.516153 3.871062 3.710893 14 C 4.464578 5.016325 2.972359 2.871677 2.940327 15 H 5.535793 6.057227 4.042954 3.903308 3.932118 16 H 4.165020 4.819854 2.674899 2.303601 2.565778 6 7 8 9 10 6 C 0.000000 7 H 1.087345 0.000000 8 H 1.086065 1.741715 0.000000 9 C 3.433054 3.286568 3.757453 0.000000 10 H 3.659697 3.348701 4.237683 1.075571 0.000000 11 H 4.324289 4.122951 4.470472 1.073523 1.821997 12 C 1.511306 2.134001 2.125481 4.798779 4.854382 13 H 2.186906 2.592857 2.426268 5.600281 5.700688 14 C 2.526958 3.136031 3.281906 5.317730 5.215853 15 H 3.498701 4.040576 4.156754 6.383591 6.240807 16 H 2.817610 3.429024 3.681220 4.929440 4.747448 11 12 13 14 15 11 H 0.000000 12 C 5.757808 0.000000 13 H 6.492674 1.077702 0.000000 14 C 6.353467 1.315672 2.067189 0.000000 15 H 7.422042 2.087082 2.399882 1.073853 0.000000 16 H 5.989118 2.102487 3.045140 1.074158 1.818616 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 -1.841718 0.070830 0.441567 2 1 0 -2.099281 0.705683 1.272340 3 6 0 -0.394722 -0.361403 0.373312 4 1 0 -0.292532 -1.213010 -0.290214 5 1 0 -0.052334 -0.666609 1.356744 6 6 0 0.500770 0.799199 -0.120096 7 1 0 0.181842 1.080259 -1.120900 8 1 0 0.337334 1.667530 0.511431 9 6 0 -2.755893 -0.234182 -0.454950 10 1 0 -2.538220 -0.864860 -1.298583 11 1 0 -3.763143 0.131308 -0.389250 12 6 0 1.978397 0.482353 -0.136597 13 1 0 2.614094 1.343522 -0.261978 14 6 0 2.525397 -0.711571 -0.057048 15 1 0 3.589401 -0.844348 -0.115575 16 1 0 1.949448 -1.610830 0.058849 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2024274 1.5631175 1.4840011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7714969150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690176845 A.U. after 13 cycles Convg = 0.2144D-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 0.000725642 0.000986446 -0.001308450 2 1 -0.000047305 0.000122241 -0.000352634 3 6 -0.000884308 -0.000524130 0.000538999 4 1 -0.000656773 0.001114324 -0.000382013 5 1 -0.000393152 -0.000306912 0.000103932 6 6 -0.001659812 -0.001309799 0.002334257 7 1 0.000804415 0.000220810 0.000254495 8 1 -0.000295433 0.000017059 0.000522632 9 6 -0.000595332 -0.000912587 -0.000353161 10 1 0.000617357 0.000322400 0.000411809 11 1 0.000156027 -0.000113367 0.000811661 12 6 0.000523358 0.001838350 -0.003819657 13 1 0.000367295 -0.001121583 0.000111549 14 6 0.000879668 -0.002127998 0.000397837 15 1 -0.000010911 0.000661693 0.000770503 16 1 0.000469262 0.001133054 -0.000041759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819657 RMS 0.001001339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003436891 RMS 0.000766142 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= -1.40D-03 DEPred=-1.50D-03 R= 9.30D-01 SS= 1.41D+00 RLast= 6.22D-01 DXNew= 1.4270D+00 1.8647D+00 Trust test= 9.30D-01 RLast= 6.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00232 0.00257 0.01267 0.01597 Eigenvalues --- 0.02679 0.02681 0.02702 0.02988 0.03888 Eigenvalues --- 0.04173 0.05277 0.05425 0.08908 0.09567 Eigenvalues --- 0.12474 0.13002 0.15682 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16321 0.21479 0.21967 Eigenvalues --- 0.22429 0.25428 0.28178 0.28499 0.32883 Eigenvalues --- 0.37110 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37366 0.38940 Eigenvalues --- 0.54214 0.55438 RFO step: Lambda=-1.12073347D-03 EMin= 1.42492890D-03 Quartic linear search produced a step of 0.24336. Iteration 1 RMS(Cart)= 0.11051349 RMS(Int)= 0.00519606 Iteration 2 RMS(Cart)= 0.00799469 RMS(Int)= 0.00010213 Iteration 3 RMS(Cart)= 0.00004530 RMS(Int)= 0.00009824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 -0.00017 0.00053 0.00030 0.00083 2.03574 R2 2.85673 -0.00077 -0.00203 -0.00584 -0.00787 2.84886 R3 2.48734 -0.00045 0.00158 -0.00288 -0.00130 2.48603 R4 2.04924 -0.00071 0.00091 -0.00012 0.00079 2.05002 R5 2.05061 -0.00001 0.00022 0.00118 0.00141 2.05202 R6 2.92288 -0.00011 -0.00128 -0.00122 -0.00250 2.92038 R7 2.05479 -0.00052 0.00047 0.00001 0.00048 2.05526 R8 2.05236 0.00029 -0.00001 0.00211 0.00209 2.05446 R9 2.85595 0.00236 -0.00441 0.00264 -0.00177 2.85418 R10 2.03254 -0.00049 0.00032 -0.00078 -0.00046 2.03207 R11 2.02867 -0.00006 0.00013 0.00013 0.00026 2.02892 R12 2.03656 -0.00064 0.00056 -0.00087 -0.00031 2.03625 R13 2.48626 0.00091 0.00148 -0.00077 0.00071 2.48697 R14 2.02929 -0.00028 0.00013 -0.00041 -0.00028 2.02901 R15 2.02986 -0.00116 0.00105 -0.00199 -0.00093 2.02893 A1 2.01789 0.00021 -0.00313 -0.00264 -0.00592 2.01197 A2 2.08976 -0.00004 0.00032 0.00039 0.00055 2.09031 A3 2.17462 -0.00015 0.00259 0.00370 0.00614 2.18076 A4 1.92023 -0.00031 0.00297 -0.00338 -0.00040 1.91983 A5 1.91933 -0.00002 -0.00067 0.00064 -0.00003 1.91930 A6 1.93268 -0.00029 0.00226 -0.00195 0.00030 1.93298 A7 1.87960 0.00021 -0.00216 0.00295 0.00079 1.88039 A8 1.91721 0.00013 -0.00248 -0.00206 -0.00456 1.91265 A9 1.89386 0.00031 -0.00007 0.00403 0.00395 1.89781 A10 1.89416 -0.00071 0.00109 -0.00316 -0.00205 1.89211 A11 1.90425 -0.00109 0.00124 -0.00110 0.00008 1.90433 A12 1.99569 0.00344 -0.00373 0.01568 0.01193 2.00763 A13 1.85918 0.00045 -0.00468 -0.00508 -0.00977 1.84941 A14 1.90807 -0.00146 0.00372 -0.00886 -0.00513 1.90294 A15 1.89769 -0.00081 0.00217 0.00112 0.00324 1.90093 A16 2.12888 -0.00045 0.00205 -0.00061 0.00141 2.13029 A17 2.13067 -0.00039 0.00139 -0.00061 0.00075 2.13142 A18 2.02364 0.00084 -0.00343 0.00123 -0.00223 2.02140 A19 1.99376 0.00051 -0.00008 0.00113 0.00065 1.99440 A20 2.20941 0.00102 -0.00271 0.00626 0.00315 2.21255 A21 2.07937 -0.00150 0.00265 -0.00541 -0.00316 2.07620 A22 2.11865 -0.00044 0.00276 -0.00044 0.00218 2.12082 A23 2.14517 -0.00007 0.00007 0.00097 0.00089 2.14606 A24 2.01932 0.00052 -0.00282 -0.00020 -0.00317 2.01615 D1 2.84239 0.00026 0.04129 0.10727 0.14856 2.99094 D2 0.77485 0.00021 0.04253 0.10531 0.14785 0.92270 D3 -1.31808 0.00003 0.04161 0.10113 0.14276 -1.17532 D4 -0.34563 0.00075 0.03273 0.14376 0.17648 -0.16915 D5 -2.41317 0.00070 0.03397 0.14181 0.17578 -2.23739 D6 1.77709 0.00051 0.03305 0.13762 0.17068 1.94777 D7 3.14158 0.00016 -0.00259 0.01646 0.01388 -3.12772 D8 0.00057 -0.00023 -0.00069 0.00096 0.00028 0.00085 D9 0.04820 -0.00035 0.00632 -0.02137 -0.01506 0.03314 D10 -3.09282 -0.00075 0.00822 -0.03687 -0.02866 -3.12148 D11 -1.07021 0.00022 -0.01936 -0.00317 -0.02252 -1.09273 D12 0.94898 -0.00021 -0.02365 -0.01152 -0.03517 0.91381 D13 3.07804 0.00029 -0.02247 -0.00006 -0.02251 3.05553 D14 1.05429 -0.00026 -0.01580 -0.01007 -0.02587 1.02843 D15 3.07348 -0.00070 -0.02009 -0.01842 -0.03852 3.03497 D16 -1.08065 -0.00020 -0.01890 -0.00696 -0.02586 -1.10651 D17 3.10487 0.00023 -0.01988 -0.00534 -0.02521 3.07966 D18 -1.15912 -0.00020 -0.02417 -0.01369 -0.03786 -1.19698 D19 0.96993 0.00030 -0.02298 -0.00223 -0.02520 0.94473 D20 -2.91211 -0.00011 -0.04600 -0.12759 -0.17357 -3.08568 D21 0.26896 -0.00085 -0.03338 -0.18726 -0.22070 0.04826 D22 1.24374 -0.00048 -0.04766 -0.12772 -0.17533 1.06841 D23 -1.85838 -0.00123 -0.03504 -0.18738 -0.22245 -2.08083 D24 -0.77946 0.00023 -0.04530 -0.11743 -0.16268 -0.94215 D25 2.40160 -0.00052 -0.03268 -0.17710 -0.20980 2.19180 D26 3.09912 0.00115 -0.01048 0.05842 0.04789 -3.13618 D27 -0.03105 0.00020 -0.00404 0.02113 0.01703 -0.01402 D28 -0.00125 0.00033 0.00268 -0.00402 -0.00129 -0.00255 D29 -3.13143 -0.00063 0.00911 -0.04132 -0.03215 3.11961 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.379231 0.001800 NO RMS Displacement 0.114766 0.001200 NO Predicted change in Energy=-8.361366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741686 0.236845 0.649516 2 1 0 -1.777183 0.981862 1.426815 3 6 0 -0.372867 -0.322538 0.356031 4 1 0 -0.453937 -1.164194 -0.323593 5 1 0 0.085774 -0.680618 1.272854 6 6 0 0.539015 0.759294 -0.265557 7 1 0 0.107099 1.068768 -1.214527 8 1 0 0.528499 1.641553 0.369619 9 6 0 -2.845971 -0.104880 0.021458 10 1 0 -2.855061 -0.852815 -0.751094 11 1 0 -3.796096 0.336734 0.255943 12 6 0 1.971034 0.335434 -0.491125 13 1 0 2.608659 1.115127 -0.874008 14 6 0 2.486188 -0.853598 -0.261333 15 1 0 3.522664 -1.061961 -0.448802 16 1 0 1.915067 -1.670413 0.137902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077267 0.000000 3 C 1.507550 2.195482 0.000000 4 H 2.137322 3.069277 1.084826 0.000000 5 H 2.137732 2.501630 1.085880 1.753219 0.000000 6 C 2.512351 2.877227 1.545400 2.165439 2.155338 7 H 2.754044 3.245729 2.152383 2.468733 3.041031 8 H 2.684266 2.620883 2.161087 3.052530 2.530675 9 C 1.315553 2.073245 2.505106 2.638755 3.239227 10 H 2.094916 3.044856 2.769153 2.458680 3.574147 11 H 2.094153 2.421392 3.487571 3.709268 4.139810 12 C 3.885237 4.259753 2.577687 2.856122 2.774561 13 H 4.692335 4.954509 3.531200 3.857169 3.768112 14 C 4.460228 4.939139 2.972769 2.957141 2.854057 15 H 5.532321 5.981933 4.045943 3.979885 3.862866 16 H 4.155866 4.725312 2.664393 2.466053 2.369414 6 7 8 9 10 6 C 0.000000 7 H 1.087598 0.000000 8 H 1.087171 1.736427 0.000000 9 C 3.505325 3.409653 3.815533 0.000000 10 H 3.788719 3.561129 4.350442 1.075326 0.000000 11 H 4.386765 4.234748 4.518583 1.073659 1.820631 12 C 1.510369 2.129634 2.127847 4.864170 4.977018 13 H 2.186379 2.525055 2.480080 5.660677 5.808626 14 C 2.528422 3.203769 3.233640 5.391889 5.363656 15 H 3.500386 4.097855 4.116287 6.457294 6.388309 16 H 2.821307 3.549778 3.597969 5.013176 4.920661 11 12 13 14 15 11 H 0.000000 12 C 5.815316 0.000000 13 H 6.550082 1.077537 0.000000 14 C 6.414948 1.316050 2.065490 0.000000 15 H 7.484467 2.088554 2.399149 1.073704 0.000000 16 H 6.054747 2.102910 3.043725 1.073664 1.816260 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 -1.826410 0.074508 0.424472 2 1 0 -2.009233 0.700357 1.282022 3 6 0 -0.400496 -0.384499 0.254797 4 1 0 -0.340537 -1.124244 -0.536423 5 1 0 -0.049464 -0.850466 1.170651 6 6 0 0.522605 0.808695 -0.080510 7 1 0 0.205147 1.232152 -1.030654 8 1 0 0.375678 1.591344 0.659635 9 6 0 -2.814493 -0.217521 -0.393508 10 1 0 -2.676246 -0.848650 -1.253095 11 1 0 -3.811475 0.149500 -0.238379 12 6 0 1.994055 0.476602 -0.156417 13 1 0 2.631216 1.326606 -0.336990 14 6 0 2.541525 -0.712158 -0.018168 15 1 0 3.604103 -0.851743 -0.083612 16 1 0 1.970098 -1.598622 0.182847 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6787667 1.5430603 1.4554730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5061417243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690815986 A.U. after 11 cycles Convg = 0.5494D-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 -0.000214048 0.000713534 0.001172570 2 1 -0.000374591 0.000289812 -0.000585859 3 6 0.001584066 -0.001134913 -0.001106804 4 1 0.000120894 0.000564864 0.000221695 5 1 -0.001088499 0.000376715 0.000460415 6 6 -0.002868966 -0.000033935 -0.000820051 7 1 0.000495743 -0.000343117 0.000169464 8 1 0.000953296 -0.000297228 0.000846572 9 6 -0.001524603 -0.001451748 -0.000503720 10 1 0.000941576 0.000614193 -0.000054476 11 1 0.000506394 0.000410253 0.000576245 12 6 0.001476210 0.001275998 0.000248665 13 1 -0.000241022 -0.000832535 -0.000743826 14 6 0.000724823 -0.001512194 0.001839924 15 1 -0.000135195 0.000760108 -0.000577775 16 1 -0.000356077 0.000600193 -0.001143039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868966 RMS 0.000927089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001366885 RMS 0.000514490 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= -6.39D-04 DEPred=-8.36D-04 R= 7.64D-01 SS= 1.41D+00 RLast= 6.31D-01 DXNew= 2.4000D+00 1.8930D+00 Trust test= 7.64D-01 RLast= 6.31D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00159 0.00230 0.00349 0.01267 0.01640 Eigenvalues --- 0.02676 0.02682 0.02706 0.03214 0.03898 Eigenvalues --- 0.04191 0.05313 0.05386 0.08911 0.09673 Eigenvalues --- 0.12522 0.13069 0.15670 0.15986 0.16000 Eigenvalues --- 0.16002 0.16026 0.16274 0.21449 0.21882 Eigenvalues --- 0.22454 0.24874 0.28330 0.28456 0.31762 Eigenvalues --- 0.37079 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37306 0.38036 Eigenvalues --- 0.54135 0.55368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.69513506D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98892 0.01108 Iteration 1 RMS(Cart)= 0.06039389 RMS(Int)= 0.00132824 Iteration 2 RMS(Cart)= 0.00225371 RMS(Int)= 0.00003400 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00003397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003397 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03574 -0.00021 -0.00001 -0.00016 -0.00017 2.03557 R2 2.84886 0.00094 0.00009 0.00067 0.00076 2.84962 R3 2.48603 0.00017 0.00001 -0.00121 -0.00120 2.48484 R4 2.05002 -0.00059 -0.00001 -0.00073 -0.00074 2.04929 R5 2.05202 -0.00020 -0.00002 0.00028 0.00026 2.05228 R6 2.92038 -0.00017 0.00003 -0.00123 -0.00120 2.91918 R7 2.05526 -0.00044 -0.00001 -0.00054 -0.00054 2.05472 R8 2.05446 0.00024 -0.00002 0.00171 0.00168 2.05614 R9 2.85418 0.00137 0.00002 0.00252 0.00254 2.85673 R10 2.03207 -0.00040 0.00001 -0.00097 -0.00096 2.03111 R11 2.02892 -0.00015 0.00000 -0.00026 -0.00026 2.02866 R12 2.03625 -0.00048 0.00000 -0.00105 -0.00105 2.03520 R13 2.48697 0.00025 -0.00001 -0.00091 -0.00092 2.48606 R14 2.02901 -0.00018 0.00000 -0.00039 -0.00039 2.02862 R15 2.02893 -0.00069 0.00001 -0.00166 -0.00165 2.02728 A1 2.01197 0.00082 0.00007 0.00190 0.00196 2.01393 A2 2.09031 -0.00014 -0.00001 -0.00137 -0.00138 2.08893 A3 2.18076 -0.00068 -0.00007 -0.00051 -0.00058 2.18018 A4 1.91983 -0.00002 0.00000 -0.00049 -0.00049 1.91934 A5 1.91930 -0.00076 0.00000 -0.00698 -0.00698 1.91232 A6 1.93298 0.00024 0.00000 0.00002 0.00001 1.93299 A7 1.88039 0.00021 -0.00001 0.00294 0.00292 1.88331 A8 1.91265 -0.00021 0.00005 -0.00113 -0.00108 1.91157 A9 1.89781 0.00055 -0.00004 0.00579 0.00575 1.90356 A10 1.89211 -0.00015 0.00002 0.00119 0.00122 1.89333 A11 1.90433 -0.00030 0.00000 -0.00073 -0.00072 1.90362 A12 2.00763 0.00133 -0.00013 0.00763 0.00750 2.01513 A13 1.84941 0.00058 0.00011 0.00367 0.00376 1.85317 A14 1.90294 -0.00072 0.00006 -0.00602 -0.00598 1.89696 A15 1.90093 -0.00078 -0.00004 -0.00594 -0.00598 1.89495 A16 2.13029 -0.00056 -0.00002 -0.00250 -0.00255 2.12774 A17 2.13142 -0.00059 -0.00001 -0.00282 -0.00286 2.12857 A18 2.02140 0.00115 0.00002 0.00548 0.00547 2.02688 A19 1.99440 0.00018 -0.00001 -0.00035 -0.00042 1.99398 A20 2.21255 0.00033 -0.00003 0.00334 0.00323 2.21579 A21 2.07620 -0.00051 0.00004 -0.00285 -0.00288 2.07332 A22 2.12082 -0.00077 -0.00002 -0.00381 -0.00398 2.11685 A23 2.14606 -0.00021 -0.00001 -0.00028 -0.00043 2.14563 A24 2.01615 0.00101 0.00004 0.00459 0.00449 2.02064 D1 2.99094 0.00009 -0.00165 0.08167 0.08003 3.07097 D2 0.92270 0.00031 -0.00164 0.08263 0.08099 1.00369 D3 -1.17532 -0.00003 -0.00158 0.07994 0.07836 -1.09697 D4 -0.16915 0.00002 -0.00195 0.08257 0.08062 -0.08853 D5 -2.23739 0.00025 -0.00195 0.08353 0.08158 -2.15581 D6 1.94777 -0.00010 -0.00189 0.08084 0.07895 2.02672 D7 -3.12772 -0.00057 -0.00015 -0.01889 -0.01904 3.13642 D8 0.00085 -0.00005 0.00000 -0.00351 -0.00352 -0.00267 D9 0.03314 -0.00051 0.00017 -0.01985 -0.01969 0.01345 D10 -3.12148 0.00001 0.00032 -0.00448 -0.00416 -3.12564 D11 -1.09273 -0.00013 0.00025 0.07395 0.07420 -1.01853 D12 0.91381 0.00032 0.00039 0.07855 0.07893 0.99275 D13 3.05553 0.00001 0.00025 0.07561 0.07586 3.13139 D14 1.02843 -0.00014 0.00029 0.07259 0.07288 1.10131 D15 3.03497 0.00030 0.00043 0.07719 0.07761 3.11258 D16 -1.10651 -0.00001 0.00029 0.07426 0.07454 -1.03197 D17 3.07966 0.00031 0.00028 0.07884 0.07913 -3.12440 D18 -1.19698 0.00076 0.00042 0.08344 0.08386 -1.11312 D19 0.94473 0.00045 0.00028 0.08051 0.08079 1.02552 D20 -3.08568 -0.00019 0.00192 -0.07381 -0.07190 3.12560 D21 0.04826 0.00025 0.00244 -0.05174 -0.04929 -0.00102 D22 1.06841 -0.00037 0.00194 -0.07609 -0.07414 0.99427 D23 -2.08083 0.00007 0.00246 -0.05401 -0.05152 -2.13235 D24 -0.94215 -0.00024 0.00180 -0.07397 -0.07219 -1.01434 D25 2.19180 0.00019 0.00232 -0.05189 -0.04958 2.14223 D26 -3.13618 -0.00053 -0.00053 -0.01709 -0.01761 3.12940 D27 -0.01402 0.00059 -0.00019 0.01537 0.01519 0.00118 D28 -0.00255 -0.00007 0.00001 0.00592 0.00593 0.00338 D29 3.11961 0.00105 0.00036 0.03839 0.03873 -3.12484 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.168021 0.001800 NO RMS Displacement 0.059872 0.001200 NO Predicted change in Energy=-1.846812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754066 0.257952 0.620128 2 1 0 -1.805560 1.057100 1.340562 3 6 0 -0.376175 -0.303249 0.374388 4 1 0 -0.435070 -1.144452 -0.307457 5 1 0 0.043198 -0.660715 1.310221 6 6 0 0.557079 0.776358 -0.217034 7 1 0 0.119798 1.139798 -1.143825 8 1 0 0.587552 1.628743 0.458532 9 6 0 -2.849519 -0.143951 0.013937 10 1 0 -2.838560 -0.934629 -0.714033 11 1 0 -3.805979 0.299863 0.215581 12 6 0 1.974706 0.329634 -0.492814 13 1 0 2.603892 1.092740 -0.919061 14 6 0 2.482600 -0.865422 -0.281638 15 1 0 3.504898 -1.087242 -0.522678 16 1 0 1.912406 -1.677929 0.125290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077179 0.000000 3 C 1.507952 2.197086 0.000000 4 H 2.137031 3.072628 1.084437 0.000000 5 H 2.133151 2.523829 1.086019 1.754885 0.000000 6 C 2.512165 2.843763 1.544763 2.163803 2.159110 7 H 2.720394 3.144204 2.152520 2.495032 3.044676 8 H 2.718152 2.613759 2.160658 3.053376 2.502661 9 C 1.314919 2.071788 2.504542 2.633223 3.211730 10 H 2.092454 3.042274 2.765256 2.446649 3.532302 11 H 2.091832 2.416747 3.486046 3.704408 4.115472 12 C 3.891981 4.263905 2.584419 2.830955 2.821781 13 H 4.696570 4.954839 3.535900 3.822875 3.821185 14 C 4.474874 4.971514 2.986470 2.931096 2.920035 15 H 5.547274 6.022527 4.059815 3.946256 3.940153 16 H 4.175586 4.772897 2.681305 2.445917 2.435719 6 7 8 9 10 6 C 0.000000 7 H 1.087311 0.000000 8 H 1.088062 1.739370 0.000000 9 C 3.536273 3.435879 3.892758 0.000000 10 H 3.834690 3.638660 4.436668 1.074817 0.000000 11 H 4.410269 4.238537 4.596527 1.073521 1.823198 12 C 1.511715 2.126232 2.125310 4.873831 4.981448 13 H 2.186866 2.494685 2.500138 5.669178 5.811414 14 C 2.531254 3.216692 3.218684 5.388820 5.339148 15 H 3.500865 4.099321 4.104907 6.446423 6.348177 16 H 2.824468 3.572629 3.577760 5.004140 4.881458 11 12 13 14 15 11 H 0.000000 12 C 5.824004 0.000000 13 H 6.557630 1.076983 0.000000 14 C 6.414931 1.315565 2.062867 0.000000 15 H 7.477834 2.085646 2.391915 1.073497 0.000000 16 H 6.051425 2.101486 3.040629 1.072790 1.817911 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 -1.835362 0.126078 0.389669 2 1 0 -2.027714 0.858769 1.155488 3 6 0 -0.407911 -0.350706 0.294911 4 1 0 -0.327633 -1.133410 -0.451369 5 1 0 -0.099204 -0.766571 1.249476 6 6 0 0.535092 0.815183 -0.076223 7 1 0 0.207118 1.235440 -1.023885 8 1 0 0.426919 1.608285 0.660777 9 6 0 -2.815167 -0.271731 -0.391831 10 1 0 -2.662373 -0.997159 -1.170060 11 1 0 -3.813225 0.110628 -0.291198 12 6 0 1.999544 0.456649 -0.186294 13 1 0 2.637051 1.280079 -0.460957 14 6 0 2.539939 -0.728176 0.000455 15 1 0 3.596111 -0.883310 -0.112810 16 1 0 1.966139 -1.596537 0.260416 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5497616 1.5401369 1.4489876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3348548734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690928026 A.U. after 11 cycles Convg = 0.4284D-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 0.000431099 0.001066032 0.001099581 2 1 -0.000203369 -0.000224959 0.000120607 3 6 0.001590072 -0.000543924 -0.000839407 4 1 -0.000150563 0.000246013 0.000314460 5 1 0.000074521 0.000061501 -0.000004457 6 6 -0.001290023 0.000876583 -0.000254654 7 1 0.000217600 -0.000348644 0.000173264 8 1 0.000165397 -0.000328508 0.000173106 9 6 -0.001459268 -0.000465463 -0.001315070 10 1 0.000247768 -0.000057784 0.000221313 11 1 0.000191311 0.000060139 0.000302688 12 6 0.000029261 0.000482628 -0.001011821 13 1 0.000086557 0.000205382 0.000636881 14 6 0.000153406 -0.001788375 -0.000379365 15 1 0.000103949 0.000383344 0.000196204 16 1 -0.000187717 0.000376035 0.000566668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788375 RMS 0.000634319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001356155 RMS 0.000383053 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= -1.12D-04 DEPred=-1.85D-04 R= 6.07D-01 SS= 1.41D+00 RLast= 3.45D-01 DXNew= 3.1837D+00 1.0363D+00 Trust test= 6.07D-01 RLast= 3.45D-01 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00232 0.00353 0.01269 0.01684 Eigenvalues --- 0.02666 0.02682 0.02684 0.03669 0.03985 Eigenvalues --- 0.04198 0.05179 0.05375 0.08830 0.09710 Eigenvalues --- 0.12556 0.13106 0.14715 0.15985 0.16000 Eigenvalues --- 0.16001 0.16035 0.16276 0.21350 0.21887 Eigenvalues --- 0.22454 0.25649 0.28019 0.28412 0.32240 Eigenvalues --- 0.36955 0.37213 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37338 0.37976 Eigenvalues --- 0.54254 0.55654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.33520854D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72080 0.25615 0.02305 Iteration 1 RMS(Cart)= 0.01627596 RMS(Int)= 0.00012556 Iteration 2 RMS(Cart)= 0.00019575 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03557 -0.00008 0.00003 -0.00041 -0.00039 2.03519 R2 2.84962 0.00093 -0.00003 0.00372 0.00369 2.85330 R3 2.48484 0.00136 0.00036 0.00204 0.00240 2.48724 R4 2.04929 -0.00038 0.00019 -0.00143 -0.00124 2.04805 R5 2.05228 0.00000 -0.00011 -0.00025 -0.00036 2.05192 R6 2.91918 -0.00057 0.00039 -0.00165 -0.00126 2.91792 R7 2.05472 -0.00035 0.00014 -0.00123 -0.00109 2.05363 R8 2.05614 -0.00015 -0.00052 -0.00007 -0.00059 2.05555 R9 2.85673 0.00027 -0.00067 0.00283 0.00216 2.85889 R10 2.03111 -0.00010 0.00028 -0.00065 -0.00038 2.03074 R11 2.02866 -0.00009 0.00007 -0.00035 -0.00028 2.02838 R12 2.03520 -0.00006 0.00030 -0.00067 -0.00037 2.03484 R13 2.48606 0.00102 0.00024 0.00167 0.00191 2.48796 R14 2.02862 -0.00002 0.00012 -0.00025 -0.00014 2.02848 R15 2.02728 0.00003 0.00048 -0.00072 -0.00024 2.02704 A1 2.01393 0.00035 -0.00041 0.00327 0.00286 2.01680 A2 2.08893 0.00000 0.00037 -0.00072 -0.00035 2.08859 A3 2.18018 -0.00035 0.00002 -0.00250 -0.00247 2.17771 A4 1.91934 -0.00019 0.00015 -0.00112 -0.00098 1.91836 A5 1.91232 -0.00014 0.00195 -0.00361 -0.00166 1.91065 A6 1.93299 0.00044 -0.00001 0.00150 0.00149 1.93448 A7 1.88331 0.00006 -0.00083 0.00120 0.00037 1.88368 A8 1.91157 0.00000 0.00041 0.00086 0.00127 1.91284 A9 1.90356 -0.00017 -0.00170 0.00118 -0.00052 1.90304 A10 1.89333 0.00037 -0.00029 0.00294 0.00265 1.89598 A11 1.90362 0.00025 0.00020 -0.00138 -0.00121 1.90241 A12 2.01513 -0.00121 -0.00237 -0.00243 -0.00481 2.01032 A13 1.85317 0.00004 -0.00083 0.00525 0.00443 1.85760 A14 1.89696 0.00040 0.00179 0.00031 0.00211 1.89907 A15 1.89495 0.00025 0.00159 -0.00398 -0.00240 1.89255 A16 2.12774 -0.00016 0.00068 -0.00219 -0.00150 2.12624 A17 2.12857 -0.00024 0.00078 -0.00257 -0.00178 2.12678 A18 2.02688 0.00040 -0.00148 0.00476 0.00329 2.03016 A19 1.99398 0.00028 0.00010 0.00144 0.00154 1.99552 A20 2.21579 -0.00073 -0.00098 -0.00168 -0.00266 2.21313 A21 2.07332 0.00045 0.00088 0.00034 0.00121 2.07453 A22 2.11685 -0.00014 0.00106 -0.00267 -0.00159 2.11525 A23 2.14563 -0.00033 0.00010 -0.00198 -0.00187 2.14375 A24 2.02064 0.00048 -0.00118 0.00471 0.00354 2.02418 D1 3.07097 -0.00022 -0.02577 -0.00205 -0.02782 3.04315 D2 1.00369 -0.00009 -0.02602 -0.00065 -0.02668 0.97701 D3 -1.09697 -0.00006 -0.02517 -0.00073 -0.02590 -1.12287 D4 -0.08853 -0.00011 -0.02658 0.00179 -0.02479 -0.11332 D5 -2.15581 0.00001 -0.02683 0.00318 -0.02365 -2.17946 D6 2.02672 0.00004 -0.02598 0.00310 -0.02287 2.00385 D7 3.13642 0.00019 0.00500 -0.00147 0.00353 3.13995 D8 -0.00267 -0.00007 0.00098 -0.00174 -0.00077 -0.00343 D9 0.01345 0.00008 0.00584 -0.00549 0.00035 0.01381 D10 -3.12564 -0.00018 0.00182 -0.00576 -0.00394 -3.12958 D11 -1.01853 -0.00022 -0.02020 0.00181 -0.01839 -1.03692 D12 0.99275 0.00016 -0.02123 0.00889 -0.01234 0.98040 D13 3.13139 -0.00019 -0.02066 0.00082 -0.01984 3.11155 D14 1.10131 -0.00018 -0.01975 0.00195 -0.01780 1.08350 D15 3.11258 0.00020 -0.02078 0.00903 -0.01176 3.10082 D16 -1.03197 -0.00014 -0.02022 0.00096 -0.01925 -1.05122 D17 -3.12440 -0.00021 -0.02151 0.00459 -0.01692 -3.14132 D18 -1.11312 0.00018 -0.02254 0.01167 -0.01088 -1.12400 D19 1.02552 -0.00017 -0.02198 0.00360 -0.01837 1.00714 D20 3.12560 0.00029 0.02408 0.00504 0.02911 -3.12847 D21 -0.00102 -0.00009 0.01885 -0.00361 0.01524 0.01421 D22 0.99427 0.00035 0.02474 0.00264 0.02738 1.02165 D23 -2.13235 -0.00004 0.01951 -0.00600 0.01351 -2.11885 D24 -1.01434 -0.00005 0.02391 -0.00161 0.02230 -0.99203 D25 2.14223 -0.00043 0.01868 -0.01026 0.00843 2.15065 D26 3.12940 0.00047 0.00381 0.00800 0.01181 3.14120 D27 0.00118 -0.00029 -0.00464 0.00263 -0.00201 -0.00083 D28 0.00338 0.00007 -0.00162 -0.00101 -0.00263 0.00075 D29 -3.12484 -0.00069 -0.01007 -0.00637 -0.01644 -3.14128 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.050630 0.001800 NO RMS Displacement 0.016298 0.001200 NO Predicted change in Energy=-4.195739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751631 0.253813 0.629377 2 1 0 -1.803993 1.036450 1.367354 3 6 0 -0.373188 -0.304640 0.368930 4 1 0 -0.438388 -1.147163 -0.309659 5 1 0 0.055946 -0.658900 1.301331 6 6 0 0.552067 0.774961 -0.233234 7 1 0 0.116536 1.124895 -1.165355 8 1 0 0.577690 1.632494 0.435482 9 6 0 -2.848266 -0.137124 0.015444 10 1 0 -2.835732 -0.913554 -0.727392 11 1 0 -3.804476 0.300697 0.230161 12 6 0 1.974091 0.330439 -0.495879 13 1 0 2.610534 1.097292 -0.903740 14 6 0 2.479449 -0.865675 -0.278410 15 1 0 3.506986 -1.083707 -0.499470 16 1 0 1.903578 -1.675680 0.125159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076975 0.000000 3 C 1.509902 2.200586 0.000000 4 H 2.137552 3.073340 1.083780 0.000000 5 H 2.133518 2.517528 1.085831 1.754439 0.000000 6 C 2.514501 2.860293 1.544097 2.163655 2.158005 7 H 2.733111 3.179760 2.153470 2.490463 3.044691 8 H 2.713686 2.626037 2.158955 3.051908 2.504476 9 C 1.316189 2.072545 2.505798 2.633132 3.218727 10 H 2.092568 3.042197 2.763479 2.444654 3.541520 11 H 2.091828 2.415879 3.487037 3.703816 4.119598 12 C 3.892695 4.271301 2.580880 2.835144 2.808565 13 H 4.700041 4.964839 3.533794 3.832289 3.804271 14 C 4.469828 4.967343 2.978481 2.931549 2.900294 15 H 5.542229 6.015530 4.051767 3.950446 3.915741 16 H 4.163860 4.758654 2.668865 2.439918 2.414740 6 7 8 9 10 6 C 0.000000 7 H 1.086734 0.000000 8 H 1.087750 1.741551 0.000000 9 C 3.529307 3.431768 3.878809 0.000000 10 H 3.817389 3.614274 4.414305 1.074619 0.000000 11 H 4.406713 4.242771 4.584672 1.073372 1.824768 12 C 1.512857 2.128349 2.124316 4.871878 4.973481 13 H 2.188782 2.507834 2.492472 5.671612 5.808306 14 C 2.531507 3.214405 3.219810 5.385321 5.334325 15 H 3.501011 4.100790 4.102762 6.445959 6.349092 16 H 2.821466 3.564010 3.577471 4.995920 4.875320 11 12 13 14 15 11 H 0.000000 12 C 5.824075 0.000000 13 H 6.562975 1.076789 0.000000 14 C 6.411457 1.316574 2.064331 0.000000 15 H 7.477059 2.085566 2.392450 1.073423 0.000000 16 H 6.041438 2.101231 3.041019 1.072662 1.819756 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 -1.834227 0.115317 0.400211 2 1 0 -2.029702 0.819806 1.191008 3 6 0 -0.404155 -0.355517 0.286138 4 1 0 -0.329663 -1.130360 -0.467950 5 1 0 -0.086043 -0.779666 1.233731 6 6 0 0.532237 0.816103 -0.080893 7 1 0 0.208002 1.235648 -1.029495 8 1 0 0.419093 1.605126 0.659270 9 6 0 -2.814063 -0.261074 -0.393897 10 1 0 -2.657676 -0.960630 -1.194503 11 1 0 -3.813517 0.112386 -0.276655 12 6 0 1.999346 0.460643 -0.180776 13 1 0 2.641235 1.290042 -0.424806 14 6 0 2.536730 -0.728083 -0.003246 15 1 0 3.595306 -0.879311 -0.096972 16 1 0 1.957755 -1.597372 0.241149 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5481506 1.5416698 1.4512778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3486563239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690968795 A.U. after 10 cycles Convg = 0.7797D-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 -0.000218147 -0.000175840 -0.000087904 2 1 0.000066847 -0.000061663 0.000030048 3 6 0.000059727 0.000257112 -0.000244966 4 1 -0.000121122 -0.000047405 0.000011401 5 1 0.000096732 0.000031421 0.000012554 6 6 -0.000153480 0.000075091 0.000162885 7 1 -0.000010469 -0.000050565 0.000109102 8 1 0.000004346 0.000021545 -0.000060658 9 6 0.000166214 0.000081891 -0.000017177 10 1 0.000002759 -0.000044465 0.000060751 11 1 0.000014140 0.000030722 -0.000010097 12 6 0.000182040 -0.000302238 0.000128325 13 1 -0.000034583 0.000027428 -0.000080382 14 6 -0.000014993 0.000133262 0.000035162 15 1 -0.000012250 0.000000577 -0.000041057 16 1 -0.000027761 0.000023127 -0.000007987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302238 RMS 0.000106109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188425 RMS 0.000067480 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= -4.08D-05 DEPred=-4.20D-05 R= 9.72D-01 SS= 1.41D+00 RLast= 9.75D-02 DXNew= 3.1837D+00 2.9236D-01 Trust test= 9.72D-01 RLast= 9.75D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00227 0.00356 0.01268 0.01711 Eigenvalues --- 0.02681 0.02682 0.02730 0.03850 0.03994 Eigenvalues --- 0.04192 0.05132 0.05371 0.08803 0.09675 Eigenvalues --- 0.12559 0.13100 0.14619 0.15989 0.16000 Eigenvalues --- 0.16010 0.16050 0.16280 0.21426 0.21902 Eigenvalues --- 0.22107 0.25138 0.27748 0.28530 0.32220 Eigenvalues --- 0.36876 0.37210 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37268 0.37328 0.37985 Eigenvalues --- 0.54282 0.56763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.14411211D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92555 0.04656 0.03577 -0.00788 Iteration 1 RMS(Cart)= 0.00625211 RMS(Int)= 0.00002277 Iteration 2 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03519 -0.00003 0.00004 -0.00009 -0.00005 2.03514 R2 2.85330 -0.00010 -0.00036 0.00009 -0.00027 2.85304 R3 2.48724 -0.00019 -0.00016 -0.00027 -0.00042 2.48682 R4 2.04805 0.00004 0.00012 0.00000 0.00012 2.04816 R5 2.05192 0.00004 0.00003 0.00015 0.00018 2.05210 R6 2.91792 -0.00019 0.00011 -0.00083 -0.00073 2.91719 R7 2.05363 -0.00011 0.00010 -0.00033 -0.00023 2.05340 R8 2.05555 -0.00002 0.00001 0.00004 0.00005 2.05560 R9 2.85889 0.00012 -0.00025 0.00050 0.00025 2.85914 R10 2.03074 -0.00001 0.00005 -0.00008 -0.00003 2.03071 R11 2.02838 0.00000 0.00003 -0.00004 -0.00001 2.02837 R12 2.03484 0.00003 0.00005 0.00004 0.00009 2.03493 R13 2.48796 -0.00017 -0.00011 -0.00032 -0.00043 2.48753 R14 2.02848 0.00000 0.00002 -0.00002 0.00000 2.02848 R15 2.02704 -0.00001 0.00006 -0.00006 0.00000 2.02704 A1 2.01680 -0.00007 -0.00031 -0.00017 -0.00049 2.01631 A2 2.08859 0.00008 0.00007 0.00033 0.00040 2.08898 A3 2.17771 0.00000 0.00025 -0.00016 0.00009 2.17780 A4 1.91836 -0.00014 0.00008 -0.00092 -0.00084 1.91752 A5 1.91065 0.00003 0.00032 -0.00019 0.00013 1.91078 A6 1.93448 0.00014 -0.00011 0.00084 0.00073 1.93521 A7 1.88368 0.00003 -0.00010 0.00015 0.00004 1.88372 A8 1.91284 0.00007 -0.00010 0.00078 0.00068 1.91352 A9 1.90304 -0.00013 -0.00009 -0.00068 -0.00077 1.90227 A10 1.89598 -0.00005 -0.00025 -0.00052 -0.00077 1.89521 A11 1.90241 0.00012 0.00011 0.00101 0.00112 1.90353 A12 2.01032 -0.00015 0.00024 -0.00105 -0.00081 2.00951 A13 1.85760 -0.00003 -0.00051 0.00071 0.00020 1.85780 A14 1.89907 0.00009 -0.00003 0.00008 0.00005 1.89912 A15 1.89255 0.00003 0.00037 -0.00008 0.00029 1.89284 A16 2.12624 -0.00001 0.00019 -0.00025 -0.00006 2.12618 A17 2.12678 -0.00001 0.00022 -0.00035 -0.00013 2.12665 A18 2.03016 0.00002 -0.00041 0.00060 0.00019 2.03035 A19 1.99552 -0.00005 -0.00010 -0.00037 -0.00047 1.99506 A20 2.21313 0.00001 0.00013 -0.00001 0.00012 2.21325 A21 2.07453 0.00004 -0.00003 0.00038 0.00034 2.07488 A22 2.11525 0.00001 0.00025 -0.00026 -0.00001 2.11524 A23 2.14375 -0.00004 0.00016 -0.00041 -0.00025 2.14350 A24 2.02418 0.00003 -0.00041 0.00068 0.00027 2.02445 D1 3.04315 -0.00004 0.00101 -0.00666 -0.00565 3.03750 D2 0.97701 -0.00001 0.00089 -0.00617 -0.00528 0.97174 D3 -1.12287 0.00004 0.00087 -0.00574 -0.00487 -1.12774 D4 -0.11332 -0.00005 0.00099 -0.00698 -0.00599 -0.11932 D5 -2.17946 -0.00002 0.00087 -0.00649 -0.00562 -2.18508 D6 2.00385 0.00003 0.00085 -0.00606 -0.00522 1.99863 D7 3.13995 0.00006 0.00038 0.00142 0.00180 -3.14143 D8 -0.00343 0.00002 0.00016 0.00028 0.00044 -0.00300 D9 0.01381 0.00007 0.00040 0.00176 0.00217 0.01597 D10 -3.12958 0.00003 0.00018 0.00062 0.00080 -3.12878 D11 -1.03692 0.00001 -0.00088 0.00025 -0.00063 -1.03755 D12 0.98040 0.00002 -0.00156 0.00135 -0.00021 0.98019 D13 3.11155 0.00004 -0.00082 0.00128 0.00046 3.11201 D14 1.08350 -0.00002 -0.00091 0.00016 -0.00075 1.08276 D15 3.10082 -0.00002 -0.00159 0.00126 -0.00033 3.10049 D16 -1.05122 0.00000 -0.00085 0.00119 0.00035 -1.05087 D17 -3.14132 -0.00003 -0.00115 0.00039 -0.00075 3.14111 D18 -1.12400 -0.00003 -0.00183 0.00149 -0.00034 -1.12434 D19 1.00714 0.00000 -0.00108 0.00143 0.00034 1.00748 D20 -3.12847 -0.00010 -0.00153 -0.01120 -0.01273 -3.14120 D21 0.01421 -0.00007 -0.00150 -0.00968 -0.01118 0.00303 D22 1.02165 0.00000 -0.00135 -0.00984 -0.01119 1.01046 D23 -2.11885 0.00003 -0.00132 -0.00832 -0.00964 -2.12849 D24 -0.99203 -0.00003 -0.00093 -0.01067 -0.01160 -1.00364 D25 2.15065 0.00001 -0.00090 -0.00916 -0.01006 2.14060 D26 3.14120 -0.00005 -0.00001 -0.00177 -0.00178 3.13942 D27 -0.00083 -0.00001 -0.00014 -0.00071 -0.00085 -0.00167 D28 0.00075 -0.00002 0.00002 -0.00020 -0.00018 0.00057 D29 -3.14128 0.00002 -0.00011 0.00087 0.00076 -3.14052 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.027224 0.001800 NO RMS Displacement 0.006253 0.001200 NO Predicted change in Energy=-2.102318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751384 0.251277 0.630919 2 1 0 -1.803407 1.028619 1.374462 3 6 0 -0.373090 -0.305676 0.367312 4 1 0 -0.439657 -1.146870 -0.312890 5 1 0 0.057708 -0.661867 1.298319 6 6 0 0.551449 0.775007 -0.233021 7 1 0 0.114727 1.126249 -1.163947 8 1 0 0.578471 1.631579 0.436913 9 6 0 -2.847612 -0.134556 0.013516 10 1 0 -2.835186 -0.906808 -0.733643 11 1 0 -3.803595 0.302654 0.230460 12 6 0 1.972829 0.329606 -0.498413 13 1 0 2.606012 1.093654 -0.916608 14 6 0 2.480284 -0.864031 -0.273719 15 1 0 3.506623 -1.083254 -0.499127 16 1 0 1.907026 -1.670985 0.139566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076950 0.000000 3 C 1.509762 2.200114 0.000000 4 H 2.136872 3.072413 1.083842 0.000000 5 H 2.133559 2.515411 1.085925 1.754592 0.000000 6 C 2.514702 2.862458 1.543712 2.163858 2.157172 7 H 2.733037 3.183126 2.152470 2.489720 3.043578 8 H 2.714977 2.629811 2.159461 3.052633 2.504618 9 C 1.315967 2.072562 2.505536 2.632407 3.220196 10 H 2.092323 3.042129 2.763219 2.444017 3.543685 11 H 2.091548 2.415887 3.486711 3.703030 4.120714 12 C 3.892466 4.272732 2.580000 2.834517 2.806947 13 H 4.700143 4.969528 3.532934 3.828906 3.805471 14 C 4.468702 4.964739 2.977318 2.933869 2.895004 15 H 5.541175 6.013881 4.050620 3.951184 3.911955 16 H 4.161789 4.751857 2.667371 2.446699 2.404372 6 7 8 9 10 6 C 0.000000 7 H 1.086610 0.000000 8 H 1.087776 1.741600 0.000000 9 C 3.527279 3.428045 3.877698 0.000000 10 H 3.814239 3.608388 4.412104 1.074604 0.000000 11 H 4.405035 4.239802 4.583794 1.073369 1.824859 12 C 1.512989 2.128408 2.124665 4.869719 4.970016 13 H 2.188620 2.503745 2.496458 5.667066 5.800168 14 C 2.531503 3.217076 3.217135 5.385268 5.335502 15 H 3.501000 4.102298 4.101288 6.445086 6.348596 16 H 2.821221 3.568753 3.572170 4.998308 4.882114 11 12 13 14 15 11 H 0.000000 12 C 5.822289 0.000000 13 H 6.559306 1.076837 0.000000 14 C 6.411122 1.316346 2.064375 0.000000 15 H 7.476117 2.085353 2.392555 1.073424 0.000000 16 H 6.042740 2.100883 3.040939 1.072662 1.819908 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 -1.833921 0.109914 0.402813 2 1 0 -2.029365 0.803753 1.202944 3 6 0 -0.403607 -0.358153 0.282408 4 1 0 -0.330448 -1.126981 -0.478029 5 1 0 -0.083145 -0.789668 1.225982 6 6 0 0.531429 0.816692 -0.076054 7 1 0 0.205373 1.243028 -1.020853 8 1 0 0.419674 1.600186 0.670207 9 6 0 -2.813380 -0.256403 -0.396087 10 1 0 -2.656905 -0.946488 -1.204834 11 1 0 -3.812903 0.115331 -0.274073 12 6 0 1.998349 0.461491 -0.181475 13 1 0 2.638331 1.290604 -0.431622 14 6 0 2.536970 -0.726380 -0.003669 15 1 0 3.595009 -0.877634 -0.103243 16 1 0 1.959339 -1.595092 0.245904 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5527586 1.5419841 1.4521610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3763588045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970355 A.U. after 9 cycles Convg = 0.7624D-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 0.000085771 0.000068095 0.000118527 2 1 -0.000000734 0.000009642 -0.000012443 3 6 -0.000014201 -0.000000152 0.000069118 4 1 0.000060232 0.000013254 -0.000020035 5 1 -0.000049461 -0.000015663 -0.000008795 6 6 -0.000091075 -0.000005846 0.000005430 7 1 0.000047287 0.000030272 0.000029923 8 1 -0.000044175 -0.000022694 -0.000032718 9 6 -0.000073825 -0.000059250 -0.000028241 10 1 -0.000003299 0.000005326 -0.000013627 11 1 -0.000001616 0.000007423 -0.000022423 12 6 0.000003240 0.000094247 -0.000120592 13 1 0.000009672 -0.000002960 0.000005462 14 6 0.000057874 -0.000118309 0.000023338 15 1 -0.000000657 0.000001055 0.000032452 16 1 0.000014967 -0.000004438 -0.000025375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120592 RMS 0.000047463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000143369 RMS 0.000035328 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= -1.56D-06 DEPred=-2.10D-06 R= 7.42D-01 SS= 1.41D+00 RLast= 3.07D-02 DXNew= 3.1837D+00 9.2067D-02 Trust test= 7.42D-01 RLast= 3.07D-02 DXMaxT set to 1.89D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00228 0.00372 0.01280 0.01724 Eigenvalues --- 0.02647 0.02682 0.02834 0.03831 0.03983 Eigenvalues --- 0.04202 0.05254 0.05378 0.08815 0.09677 Eigenvalues --- 0.12878 0.14046 0.14498 0.15998 0.16000 Eigenvalues --- 0.16040 0.16063 0.16271 0.21254 0.21902 Eigenvalues --- 0.22566 0.24889 0.27459 0.28485 0.32637 Eigenvalues --- 0.36740 0.37172 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37269 0.37333 0.38076 Eigenvalues --- 0.54290 0.58366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.67496750D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80307 0.19785 0.00172 -0.00192 -0.00071 Iteration 1 RMS(Cart)= 0.00100733 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03514 0.00000 0.00001 -0.00002 -0.00001 2.03513 R2 2.85304 0.00001 0.00005 -0.00003 0.00003 2.85306 R3 2.48682 0.00011 0.00008 0.00008 0.00016 2.48698 R4 2.04816 0.00000 -0.00003 0.00003 0.00000 2.04816 R5 2.05210 -0.00002 -0.00003 -0.00001 -0.00005 2.05205 R6 2.91719 0.00001 0.00014 -0.00017 -0.00003 2.91716 R7 2.05340 -0.00003 0.00004 -0.00015 -0.00011 2.05329 R8 2.05560 -0.00004 0.00000 -0.00009 -0.00010 2.05550 R9 2.85914 0.00010 -0.00004 0.00036 0.00032 2.85946 R10 2.03071 0.00001 0.00000 0.00001 0.00001 2.03072 R11 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R12 2.03493 0.00000 -0.00002 0.00003 0.00001 2.03493 R13 2.48753 0.00014 0.00008 0.00013 0.00021 2.48775 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02846 R15 2.02704 -0.00001 -0.00001 -0.00002 -0.00003 2.02701 A1 2.01631 0.00003 0.00010 -0.00002 0.00008 2.01639 A2 2.08898 0.00002 -0.00008 0.00019 0.00011 2.08909 A3 2.17780 -0.00005 -0.00002 -0.00018 -0.00020 2.17760 A4 1.91752 0.00006 0.00016 0.00005 0.00021 1.91773 A5 1.91078 -0.00002 -0.00005 -0.00001 -0.00006 1.91073 A6 1.93521 -0.00003 -0.00014 0.00007 -0.00007 1.93514 A7 1.88372 -0.00001 0.00000 -0.00004 -0.00004 1.88368 A8 1.91352 -0.00005 -0.00014 -0.00023 -0.00037 1.91315 A9 1.90227 0.00006 0.00017 0.00016 0.00033 1.90261 A10 1.89521 0.00004 0.00016 0.00008 0.00024 1.89545 A11 1.90353 -0.00005 -0.00022 0.00006 -0.00016 1.90337 A12 2.00951 0.00006 0.00018 0.00000 0.00018 2.00969 A13 1.85780 -0.00001 -0.00003 -0.00032 -0.00035 1.85745 A14 1.89912 -0.00005 -0.00003 -0.00018 -0.00021 1.89892 A15 1.89284 0.00002 -0.00007 0.00032 0.00025 1.89309 A16 2.12618 0.00000 0.00000 -0.00001 -0.00001 2.12617 A17 2.12665 0.00001 0.00002 0.00003 0.00005 2.12670 A18 2.03035 -0.00001 -0.00002 -0.00001 -0.00003 2.03031 A19 1.99506 0.00000 0.00009 -0.00010 0.00000 1.99505 A20 2.21325 0.00003 -0.00002 0.00008 0.00006 2.21331 A21 2.07488 -0.00002 -0.00008 0.00002 -0.00005 2.07482 A22 2.11524 0.00000 -0.00001 0.00002 0.00001 2.11525 A23 2.14350 0.00001 0.00005 0.00000 0.00004 2.14354 A24 2.02445 -0.00002 -0.00004 -0.00002 -0.00006 2.02439 D1 3.03750 0.00003 0.00140 -0.00059 0.00081 3.03831 D2 0.97174 0.00002 0.00133 -0.00056 0.00077 0.97251 D3 -1.12774 -0.00002 0.00124 -0.00081 0.00044 -1.12730 D4 -0.11932 0.00001 0.00150 -0.00157 -0.00007 -0.11939 D5 -2.18508 0.00000 0.00143 -0.00153 -0.00011 -2.18519 D6 1.99863 -0.00003 0.00134 -0.00178 -0.00044 1.99819 D7 -3.14143 -0.00002 -0.00039 -0.00017 -0.00056 3.14119 D8 -0.00300 0.00001 -0.00010 0.00024 0.00015 -0.00285 D9 0.01597 0.00000 -0.00049 0.00085 0.00036 0.01633 D10 -3.12878 0.00002 -0.00019 0.00126 0.00106 -3.12771 D11 -1.03755 0.00000 0.00029 0.00067 0.00095 -1.03659 D12 0.98019 -0.00002 0.00021 0.00037 0.00058 0.98077 D13 3.11201 0.00001 0.00007 0.00084 0.00091 3.11292 D14 1.08276 0.00002 0.00030 0.00062 0.00092 1.08368 D15 3.10049 -0.00001 0.00023 0.00032 0.00055 3.10104 D16 -1.05087 0.00002 0.00009 0.00079 0.00088 -1.04999 D17 3.14111 0.00001 0.00032 0.00053 0.00085 -3.14122 D18 -1.12434 -0.00001 0.00025 0.00023 0.00048 -1.12386 D19 1.00748 0.00002 0.00011 0.00070 0.00081 1.00829 D20 -3.14120 0.00003 0.00222 -0.00061 0.00161 -3.13959 D21 0.00303 0.00002 0.00193 -0.00120 0.00073 0.00376 D22 1.01046 -0.00001 0.00191 -0.00058 0.00133 1.01179 D23 -2.12849 -0.00003 0.00162 -0.00117 0.00045 -2.12804 D24 -1.00364 0.00002 0.00200 -0.00028 0.00172 -1.00192 D25 2.14060 0.00000 0.00171 -0.00087 0.00084 2.14143 D26 3.13942 0.00003 0.00035 0.00082 0.00117 3.14059 D27 -0.00167 0.00003 0.00022 0.00071 0.00092 -0.00075 D28 0.00057 0.00002 0.00005 0.00021 0.00026 0.00083 D29 -3.14052 0.00001 -0.00009 0.00009 0.00001 -3.14051 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004032 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-2.378044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751542 0.251465 0.631222 2 1 0 -1.803861 1.029649 1.373852 3 6 0 -0.373098 -0.305489 0.368324 4 1 0 -0.439134 -1.146993 -0.311547 5 1 0 0.057359 -0.661205 1.299642 6 6 0 0.551322 0.774937 -0.232610 7 1 0 0.114439 1.126246 -1.163370 8 1 0 0.578387 1.631641 0.437070 9 6 0 -2.847441 -0.134855 0.013356 10 1 0 -2.834507 -0.907613 -0.733277 11 1 0 -3.803497 0.302873 0.228923 12 6 0 1.972740 0.329483 -0.498675 13 1 0 2.606112 1.093948 -0.915829 14 6 0 2.480246 -0.864408 -0.274789 15 1 0 3.506780 -1.083258 -0.499624 16 1 0 1.906896 -1.671820 0.137432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076943 0.000000 3 C 1.509776 2.200174 0.000000 4 H 2.137034 3.072592 1.083842 0.000000 5 H 2.133512 2.515678 1.085900 1.754544 0.000000 6 C 2.514640 2.862252 1.543695 2.163573 2.157383 7 H 2.732707 3.182248 2.152590 2.489912 3.043791 8 H 2.714987 2.629651 2.159288 3.052308 2.504525 9 C 1.316053 2.072698 2.505493 2.632476 3.220161 10 H 2.092398 3.042237 2.763080 2.443966 3.543495 11 H 2.091651 2.416115 3.486714 3.703128 4.120933 12 C 3.892690 4.273091 2.580278 2.834102 2.807862 13 H 4.700245 4.969370 3.533153 3.828903 3.805919 14 C 4.469235 4.965787 2.977844 2.933255 2.896637 15 H 5.541683 6.014748 4.051137 3.950908 3.913310 16 H 4.162574 4.753566 2.668060 2.445585 2.406837 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 1.087725 1.741286 0.000000 9 C 3.527011 3.427505 3.877672 0.000000 10 H 3.813853 3.608025 4.411957 1.074608 0.000000 11 H 4.404577 4.238708 4.583651 1.073367 1.824841 12 C 1.513159 2.128365 2.124960 4.869490 4.969413 13 H 2.188772 2.504148 2.496221 5.666974 5.799992 14 C 2.531794 3.217036 3.217774 5.385120 5.334667 15 H 3.501274 4.102493 4.101653 6.445055 6.348020 16 H 2.821548 3.568496 3.573174 4.998138 4.880886 11 12 13 14 15 11 H 0.000000 12 C 5.821943 0.000000 13 H 6.558914 1.076840 0.000000 14 C 6.411060 1.316458 2.064445 0.000000 15 H 7.476114 2.085453 2.392625 1.073414 0.000000 16 H 6.042878 2.100995 3.041009 1.072647 1.819855 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 -1.834161 0.110344 0.402757 2 1 0 -2.029966 0.805728 1.201449 3 6 0 -0.403754 -0.357810 0.283637 4 1 0 -0.329955 -1.127558 -0.475808 5 1 0 -0.083803 -0.788131 1.227900 6 6 0 0.531246 0.816599 -0.076269 7 1 0 0.205109 1.242210 -1.021302 8 1 0 0.419419 1.600839 0.669122 9 6 0 -2.813079 -0.257083 -0.396438 10 1 0 -2.655999 -0.948338 -1.204074 11 1 0 -3.812553 0.115348 -0.276173 12 6 0 1.998331 0.461410 -0.181873 13 1 0 2.638326 1.290673 -0.431501 14 6 0 2.537164 -0.726460 -0.003862 15 1 0 3.595318 -0.877416 -0.102546 16 1 0 1.959624 -1.595354 0.245219 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480655 1.5419443 1.4521385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3687101047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970545 A.U. after 8 cycles Convg = 0.4176D-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 0.000004961 0.000043596 -0.000030239 2 1 -0.000007660 -0.000008403 0.000005134 3 6 -0.000005957 -0.000040438 0.000030832 4 1 0.000006701 -0.000001804 -0.000000502 5 1 0.000004037 -0.000003530 -0.000008381 6 6 -0.000015134 -0.000013803 -0.000019963 7 1 -0.000004652 0.000005338 -0.000010934 8 1 0.000019923 -0.000004491 0.000000147 9 6 0.000009869 0.000011031 0.000001587 10 1 0.000000381 -0.000000218 0.000000683 11 1 -0.000005779 -0.000012477 0.000008191 12 6 0.000012355 0.000016059 0.000034596 13 1 -0.000002391 -0.000006332 -0.000004628 14 6 -0.000013991 0.000020327 0.000004470 15 1 -0.000003810 -0.000003250 -0.000010479 16 1 0.000001146 -0.000001608 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043596 RMS 0.000014499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029479 RMS 0.000008470 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= -1.90D-07 DEPred=-2.38D-07 R= 7.99D-01 Trust test= 7.99D-01 RLast= 4.57D-03 DXMaxT set to 1.89D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00226 0.00372 0.01451 0.01741 Eigenvalues --- 0.02649 0.02754 0.03121 0.03875 0.04022 Eigenvalues --- 0.04218 0.05258 0.05392 0.08824 0.09579 Eigenvalues --- 0.12795 0.14238 0.14557 0.15984 0.16001 Eigenvalues --- 0.16032 0.16063 0.16305 0.20707 0.21986 Eigenvalues --- 0.22367 0.25013 0.27527 0.28558 0.32863 Eigenvalues --- 0.36822 0.37130 0.37220 0.37229 0.37230 Eigenvalues --- 0.37231 0.37237 0.37300 0.37325 0.38038 Eigenvalues --- 0.54341 0.58732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.39205851D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71917 0.22043 0.06130 0.00104 -0.00194 Iteration 1 RMS(Cart)= 0.00012913 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03513 0.00000 0.00001 -0.00001 0.00000 2.03512 R2 2.85306 0.00001 0.00001 0.00001 0.00002 2.85309 R3 2.48698 -0.00001 -0.00002 0.00002 0.00000 2.48698 R4 2.04816 0.00000 -0.00001 0.00001 0.00000 2.04817 R5 2.05205 0.00000 0.00000 -0.00002 -0.00001 2.05204 R6 2.91716 0.00001 0.00005 -0.00003 0.00002 2.91718 R7 2.05329 0.00001 0.00004 -0.00002 0.00002 2.05331 R8 2.05550 0.00000 0.00003 -0.00004 -0.00001 2.05549 R9 2.85946 -0.00002 -0.00010 0.00008 -0.00002 2.85944 R10 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R11 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R12 2.03493 0.00000 -0.00001 0.00000 -0.00001 2.03493 R13 2.48775 -0.00002 -0.00003 0.00002 -0.00001 2.48774 R14 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 R15 2.02701 0.00000 0.00000 -0.00001 0.00000 2.02701 A1 2.01639 0.00001 0.00001 0.00004 0.00005 2.01644 A2 2.08909 0.00000 -0.00006 0.00005 -0.00001 2.08908 A3 2.17760 -0.00001 0.00005 -0.00009 -0.00004 2.17756 A4 1.91773 0.00001 -0.00001 0.00008 0.00007 1.91780 A5 1.91073 0.00001 -0.00001 0.00008 0.00008 1.91081 A6 1.93514 -0.00003 -0.00002 -0.00009 -0.00011 1.93503 A7 1.88368 -0.00001 0.00002 -0.00004 -0.00002 1.88366 A8 1.91315 0.00000 0.00006 -0.00012 -0.00006 1.91309 A9 1.90261 0.00001 -0.00004 0.00008 0.00005 1.90266 A10 1.89545 0.00000 -0.00002 0.00009 0.00007 1.89552 A11 1.90337 0.00001 -0.00002 0.00002 0.00000 1.90337 A12 2.00969 0.00001 0.00001 0.00003 0.00003 2.00972 A13 1.85745 0.00000 0.00010 -0.00009 0.00000 1.85745 A14 1.89892 0.00000 0.00005 -0.00002 0.00003 1.89894 A15 1.89309 -0.00002 -0.00010 -0.00004 -0.00014 1.89295 A16 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12616 A17 2.12670 0.00001 -0.00001 0.00005 0.00003 2.12673 A18 2.03031 0.00000 0.00001 -0.00003 -0.00002 2.03029 A19 1.99505 0.00001 0.00003 0.00000 0.00003 1.99508 A20 2.21331 -0.00001 -0.00002 -0.00001 -0.00003 2.21328 A21 2.07482 0.00000 -0.00001 0.00001 0.00000 2.07482 A22 2.11525 0.00000 -0.00001 0.00001 0.00000 2.11525 A23 2.14354 0.00000 0.00000 0.00002 0.00002 2.14356 A24 2.02439 0.00000 0.00001 -0.00003 -0.00001 2.02438 D1 3.03831 0.00000 0.00024 -0.00066 -0.00042 3.03790 D2 0.97251 -0.00001 0.00024 -0.00071 -0.00047 0.97203 D3 -1.12730 -0.00001 0.00030 -0.00081 -0.00051 -1.12781 D4 -0.11939 0.00001 0.00052 -0.00030 0.00021 -0.11917 D5 -2.18519 0.00000 0.00051 -0.00035 0.00016 -2.18504 D6 1.99819 0.00000 0.00057 -0.00046 0.00012 1.99830 D7 3.14119 0.00001 0.00001 0.00032 0.00033 3.14152 D8 -0.00285 -0.00001 -0.00008 0.00009 0.00001 -0.00284 D9 0.01633 -0.00001 -0.00027 -0.00005 -0.00032 0.01601 D10 -3.12771 -0.00002 -0.00036 -0.00028 -0.00064 -3.12836 D11 -1.03659 0.00000 -0.00010 0.00010 -0.00001 -1.03660 D12 0.98077 0.00001 -0.00001 0.00004 0.00004 0.98081 D13 3.11292 -0.00001 -0.00015 0.00003 -0.00012 3.11280 D14 1.08368 0.00000 -0.00009 0.00006 -0.00003 1.08364 D15 3.10104 0.00001 0.00001 0.00000 0.00001 3.10105 D16 -1.04999 -0.00001 -0.00014 -0.00001 -0.00015 -1.05014 D17 -3.14122 0.00000 -0.00005 -0.00001 -0.00006 -3.14129 D18 -1.12386 0.00001 0.00004 -0.00006 -0.00002 -1.12388 D19 1.00829 -0.00001 -0.00011 -0.00007 -0.00018 1.00811 D20 -3.13959 0.00000 0.00020 -0.00022 -0.00002 -3.13960 D21 0.00376 0.00000 0.00039 -0.00005 0.00034 0.00410 D22 1.01179 -0.00001 0.00018 -0.00034 -0.00016 1.01164 D23 -2.12804 0.00000 0.00037 -0.00017 0.00020 -2.12785 D24 -1.00192 0.00000 0.00010 -0.00020 -0.00010 -1.00202 D25 2.14143 0.00001 0.00028 -0.00003 0.00025 2.14168 D26 3.14059 -0.00001 -0.00025 -0.00013 -0.00038 3.14022 D27 -0.00075 0.00000 -0.00018 0.00002 -0.00016 -0.00091 D28 0.00083 -0.00001 -0.00005 0.00004 -0.00001 0.00082 D29 -3.14051 0.00000 0.00001 0.00020 0.00021 -3.14030 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.905115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0838 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5437 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5132 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5305 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6961 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.767 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.8779 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.4767 -DE/DX = 0.0 ! ! A6 A(1,3,6) 110.8756 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.9268 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.6152 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.0113 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.6012 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.0551 -DE/DX = 0.0 ! ! A12 A(3,6,12) 115.1467 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.4241 -DE/DX = 0.0 ! ! A14 A(7,6,12) 108.7999 -DE/DX = 0.0 ! ! A15 A(8,6,12) 108.4661 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.8207 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.8508 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3284 -DE/DX = 0.0 ! ! A19 A(6,12,13) 114.308 -DE/DX = 0.0 ! ! A20 A(6,12,14) 126.8134 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8785 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1948 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.816 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9892 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 174.0824 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 55.7206 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -64.5895 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -6.8405 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -125.2022 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 114.4877 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 179.9771 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -0.1634 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 0.9357 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.2047 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -59.3924 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 56.194 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 178.3573 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 62.0901 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 177.6766 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -60.1602 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -179.9789 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -64.3924 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) 57.7708 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -179.885 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) 0.2156 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 57.9715 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -121.9278 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -57.4056 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 122.6951 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 179.9428 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -0.0429 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0476 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751542 0.251465 0.631222 2 1 0 -1.803861 1.029649 1.373852 3 6 0 -0.373098 -0.305489 0.368324 4 1 0 -0.439134 -1.146993 -0.311547 5 1 0 0.057359 -0.661205 1.299642 6 6 0 0.551322 0.774937 -0.232610 7 1 0 0.114439 1.126246 -1.163370 8 1 0 0.578387 1.631641 0.437070 9 6 0 -2.847441 -0.134855 0.013356 10 1 0 -2.834507 -0.907613 -0.733277 11 1 0 -3.803497 0.302873 0.228923 12 6 0 1.972740 0.329483 -0.498675 13 1 0 2.606112 1.093948 -0.915829 14 6 0 2.480246 -0.864408 -0.274789 15 1 0 3.506780 -1.083258 -0.499624 16 1 0 1.906896 -1.671820 0.137432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076943 0.000000 3 C 1.509776 2.200174 0.000000 4 H 2.137034 3.072592 1.083842 0.000000 5 H 2.133512 2.515678 1.085900 1.754544 0.000000 6 C 2.514640 2.862252 1.543695 2.163573 2.157383 7 H 2.732707 3.182248 2.152590 2.489912 3.043791 8 H 2.714987 2.629651 2.159288 3.052308 2.504525 9 C 1.316053 2.072698 2.505493 2.632476 3.220161 10 H 2.092398 3.042237 2.763080 2.443966 3.543495 11 H 2.091651 2.416115 3.486714 3.703128 4.120933 12 C 3.892690 4.273091 2.580278 2.834102 2.807862 13 H 4.700245 4.969370 3.533153 3.828903 3.805919 14 C 4.469235 4.965787 2.977844 2.933255 2.896637 15 H 5.541683 6.014748 4.051137 3.950908 3.913310 16 H 4.162574 4.753566 2.668060 2.445585 2.406837 6 7 8 9 10 6 C 0.000000 7 H 1.086553 0.000000 8 H 1.087725 1.741286 0.000000 9 C 3.527011 3.427505 3.877672 0.000000 10 H 3.813853 3.608025 4.411957 1.074608 0.000000 11 H 4.404577 4.238708 4.583651 1.073367 1.824841 12 C 1.513159 2.128365 2.124960 4.869490 4.969413 13 H 2.188772 2.504148 2.496221 5.666974 5.799992 14 C 2.531794 3.217036 3.217774 5.385120 5.334667 15 H 3.501274 4.102493 4.101653 6.445055 6.348020 16 H 2.821548 3.568496 3.573174 4.998138 4.880886 11 12 13 14 15 11 H 0.000000 12 C 5.821943 0.000000 13 H 6.558914 1.076840 0.000000 14 C 6.411060 1.316458 2.064445 0.000000 15 H 7.476114 2.085453 2.392625 1.073414 0.000000 16 H 6.042878 2.100995 3.041009 1.072647 1.819855 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 -1.834161 0.110344 0.402757 2 1 0 -2.029966 0.805728 1.201449 3 6 0 -0.403754 -0.357810 0.283637 4 1 0 -0.329955 -1.127558 -0.475808 5 1 0 -0.083803 -0.788131 1.227900 6 6 0 0.531246 0.816599 -0.076269 7 1 0 0.205109 1.242210 -1.021302 8 1 0 0.419419 1.600839 0.669122 9 6 0 -2.813079 -0.257083 -0.396438 10 1 0 -2.655999 -0.948338 -1.204074 11 1 0 -3.812553 0.115348 -0.276173 12 6 0 1.998331 0.461410 -0.181873 13 1 0 2.638326 1.290673 -0.431501 14 6 0 2.537164 -0.726460 -0.003862 15 1 0 3.595318 -0.877416 -0.102546 16 1 0 1.959624 -1.595354 0.245219 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480655 1.5419443 1.4521385 ********************************************************************** 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 -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65814 -0.64114 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19465 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42084 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99315 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11735 1.12616 1.13440 Alpha virt. eigenvalues -- 1.17590 1.20395 1.29479 1.33210 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44922 1.49761 1.62174 1.63101 1.67517 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08580 2.22873 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262769 0.398014 0.281977 -0.048445 -0.046805 -0.087214 2 H 0.398014 0.459703 -0.040232 0.002180 -0.000628 -0.000212 3 C 0.281977 -0.040232 5.442610 0.391872 0.385750 0.243080 4 H -0.048445 0.002180 0.391872 0.492997 -0.024286 -0.042660 5 H -0.046805 -0.000628 0.385750 -0.024286 0.505950 -0.049091 6 C -0.087214 -0.000212 0.243080 -0.042660 -0.049091 5.454833 7 H 0.000279 0.000202 -0.043927 -0.002019 0.003379 0.381403 8 H -0.000281 0.001523 -0.044984 0.003087 -0.001965 0.384064 9 C 0.545348 -0.041041 -0.080881 0.001749 0.001046 0.000863 10 H -0.054686 0.002308 -0.001941 0.002215 0.000060 0.000070 11 H -0.051236 -0.002104 0.002644 0.000056 -0.000061 -0.000070 12 C 0.003910 -0.000039 -0.065714 -0.000166 0.000399 0.270232 13 H -0.000037 0.000000 0.002252 -0.000008 -0.000012 -0.041555 14 C -0.000019 0.000000 -0.005000 0.000923 0.000795 -0.070843 15 H 0.000000 0.000000 0.000052 -0.000016 -0.000017 0.002538 16 H 0.000034 0.000000 0.000925 0.000386 0.000507 -0.002890 7 8 9 10 11 12 1 C 0.000279 -0.000281 0.545348 -0.054686 -0.051236 0.003910 2 H 0.000202 0.001523 -0.041041 0.002308 -0.002104 -0.000039 3 C -0.043927 -0.044984 -0.080881 -0.001941 0.002644 -0.065714 4 H -0.002019 0.003087 0.001749 0.002215 0.000056 -0.000166 5 H 0.003379 -0.001965 0.001046 0.000060 -0.000061 0.000399 6 C 0.381403 0.384064 0.000863 0.000070 -0.000070 0.270232 7 H 0.503683 -0.027958 0.000936 0.000070 -0.000011 -0.046846 8 H -0.027958 0.515681 0.000221 0.000004 0.000000 -0.048967 9 C 0.000936 0.000221 5.195995 0.399758 0.395945 -0.000027 10 H 0.000070 0.000004 0.399758 0.468377 -0.021589 -0.000002 11 H -0.000011 0.000000 0.395945 -0.021589 0.466397 0.000001 12 C -0.046846 -0.048967 -0.000027 -0.000002 0.000001 5.243182 13 H -0.000703 -0.000779 0.000000 0.000000 0.000000 0.403689 14 C 0.000891 0.001085 0.000000 0.000000 0.000000 0.546099 15 H -0.000050 -0.000052 0.000000 0.000000 0.000000 -0.051177 16 H 0.000057 0.000055 -0.000001 0.000000 0.000000 -0.051095 13 14 15 16 1 C -0.000037 -0.000019 0.000000 0.000034 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.002252 -0.005000 0.000052 0.000925 4 H -0.000008 0.000923 -0.000016 0.000386 5 H -0.000012 0.000795 -0.000017 0.000507 6 C -0.041555 -0.070843 0.002538 -0.002890 7 H -0.000703 0.000891 -0.000050 0.000057 8 H -0.000779 0.001085 -0.000052 0.000055 9 C 0.000000 0.000000 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.403689 0.546099 -0.051177 -0.051095 13 H 0.461668 -0.044311 -0.002687 0.002226 14 C -0.044311 5.208904 0.397240 0.398955 15 H -0.002687 0.397240 0.465267 -0.022202 16 H 0.002226 0.398955 -0.022202 0.464364 Mulliken atomic charges: 1 1 C -0.203607 2 H 0.220325 3 C -0.468484 4 H 0.222135 5 H 0.224979 6 C -0.442546 7 H 0.230613 8 H 0.219268 9 C -0.419911 10 H 0.205358 11 H 0.210029 12 C -0.203479 13 H 0.220257 14 C -0.434719 15 H 0.211103 16 H 0.208679 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016718 3 C -0.021369 6 C 0.007334 9 C -0.004524 12 C 0.016778 14 C -0.014937 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2913 Z= 0.0434 Tot= 0.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1406 ZZ= -40.2054 XY= -0.2815 XZ= -0.0023 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5061 YY= 0.7793 ZZ= -1.2854 XY= -0.2815 XZ= -0.0023 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6027 YYY= 0.0931 ZZZ= 0.7309 XYY= 4.5056 XXY= 2.5102 XXZ= -3.7592 XZZ= -4.2688 YZZ= 0.6312 YYZ= -0.0362 XYZ= -5.0318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0138 YYYY= -142.4387 ZZZZ= -81.5496 XXXY= -13.3032 XXXZ= 0.6692 YYYX= -0.3566 YYYZ= 1.4726 ZZZX= 1.0853 ZZZY= 1.8001 XXYY= -182.6099 XXZZ= -185.1289 YYZZ= -35.7229 XXYZ= 5.6792 YYXZ= 0.7713 ZZXY= 1.9130 N-N= 2.153687101047D+02 E-N=-9.689047185159D+02 KE= 2.312796858237D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.7515424659,0.25 14645071,0.6312223903|H,-1.8038613895,1.0296491525,1.3738519063|C,-0.3 73097806,-0.3054893896,0.3683240583|H,-0.4391340619,-1.1469929375,-0.3 115472111|H,0.0573585802,-0.6612053576,1.2996416523|C,0.5513215924,0.7 749372467,-0.2326102185|H,0.1144387679,1.126246101,-1.163369877|H,0.57 83870221,1.6316408651,0.437069631|C,-2.847441054,-0.1348551975,0.01335 61328|H,-2.8345067635,-0.9076128706,-0.733276948|H,-3.8034970297,0.302 8726601,0.2289226364|C,1.9727402835,0.3294829244,-0.498674538|H,2.6061 12457,1.0939482723,-0.9158289882|C,2.4802458991,-0.8644076688,-0.27478 86929|H,3.506779772,-1.0832581161,-0.4996241112|H,1.9068961963,-1.6718 201713,0.1374321875||Version=IA32W-G09RevB.01|State=1-A|HF=-231.690970 5|RMSD=4.176e-009|RMSF=1.450e-005|Dipole=0.0182761,0.114899,0.0036394| Quadrupole=0.3399587,0.7075248,-1.0474835,-0.1243589,-0.1466271,0.4924 58|PG=C01 [X(C6H10)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:42:44 2011.