Entering Link 1 = C:\G09W\l1.exe PID= 3456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\anti_opt4_321G.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- anti_opt4_321G -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.83107 2.02082 -0.26427 C -1.59717 1.61707 -0.65289 H -3.09512 3.05658 -0.31309 H -3.54126 1.30385 0.09137 H -0.88698 2.33404 -1.00854 C -1.21714 0.12635 -0.58264 H -0.50467 -0.0966 -1.34917 H -0.78994 -0.08809 0.37466 C -2.47737 -0.73485 -0.78693 H -3.18984 -0.5119 -0.0204 H -2.90457 -0.52041 -1.74423 C -2.09734 -2.22557 -0.71668 C -2.12175 -2.87577 0.47211 H -1.81403 -2.74797 -1.60648 H -2.40506 -2.35337 1.3619 H -1.8577 -3.91153 0.52092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9999 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 149.9999 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -90.0001 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 29.9999 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -29.9999 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 90.0001 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -149.9999 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0001 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0001 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -29.9999 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 149.9999 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -149.9999 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 29.9999 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -0.0003 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 179.9999 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 179.9999 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831075 2.020824 -0.264274 2 6 0 -1.597168 1.617070 -0.652890 3 1 0 -3.095122 3.056583 -0.313088 4 1 0 -3.541261 1.303850 0.091372 5 1 0 -0.886981 2.334044 -1.008536 6 6 0 -1.217138 0.126351 -0.582636 7 1 0 -0.504670 -0.096601 -1.349175 8 1 0 -0.789943 -0.088087 0.374662 9 6 0 -2.477373 -0.734852 -0.786935 10 1 0 -3.189841 -0.511899 -0.020397 11 1 0 -2.904568 -0.520414 -1.744233 12 6 0 -2.097344 -2.225571 -0.716681 13 6 0 -2.121746 -2.875768 0.472106 14 1 0 -1.814033 -2.747966 -1.606478 15 1 0 -2.405056 -2.353372 1.361902 16 1 0 -1.857702 -3.911528 0.520918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 3.327561 2.148263 4.210284 3.641061 2.483995 8 H 3.003659 2.148263 3.959268 3.096368 2.790944 9 C 2.827018 2.514809 3.870546 2.461623 3.463607 10 H 2.569607 2.732978 3.581719 1.852818 3.791962 11 H 2.941696 2.732978 3.857383 2.665101 3.572092 12 C 4.333002 3.875582 5.390696 3.898033 4.726546 13 C 5.002202 4.661158 6.062737 4.430484 5.555095 14 H 5.057396 4.473243 6.083325 4.720512 5.200364 15 H 4.686100 4.525095 5.705208 4.034908 5.467668 16 H 6.062737 5.657835 7.126103 5.497186 6.502976 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 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.308099 3.695371 3.091014 2.509019 2.640314 14 H 3.109057 2.968227 3.471115 2.272510 3.067328 15 H 3.367701 4.006797 2.952076 2.691159 2.432624 16 H 4.234693 4.458879 3.972430 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 3.641061 2.105120 1.070000 3.052261 0.000000 16 H 4.210284 2.105120 1.070000 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356744 -0.811498 -0.030192 2 6 0 1.968924 0.478920 -0.175054 3 1 0 3.397272 -1.054185 0.027278 4 1 0 1.622419 -1.587661 0.026715 5 1 0 2.703248 1.255083 -0.231960 6 6 0 0.471340 0.828209 -0.257766 7 1 0 0.310649 1.806874 0.143848 8 1 0 0.155828 0.805922 -1.279947 9 6 0 -0.340868 -0.198972 0.552677 10 1 0 -0.180177 -1.177637 0.151064 11 1 0 -0.025356 -0.176685 1.574859 12 6 0 -1.838451 0.150317 0.469966 13 6 0 -2.601379 -0.368322 -0.522768 14 1 0 -2.276610 0.802495 1.196314 15 1 0 -2.163220 -1.020499 -1.249117 16 1 0 -3.641908 -0.125636 -0.580236 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7267214 1.6709308 1.5905375 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7906185239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677470873 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 5.245552 0.531391 0.394847 0.399333 -0.040224 -0.084092 2 C 0.531391 5.294684 -0.048944 -0.053618 0.402147 0.265107 3 H 0.394847 -0.048944 0.459314 -0.018658 -0.001497 0.002459 4 H 0.399333 -0.053618 -0.018658 0.461581 0.001852 -0.002388 5 H -0.040224 0.402147 -0.001497 0.001852 0.443056 -0.030471 6 C -0.084092 0.265107 0.002459 -0.002388 -0.030471 5.455905 7 H 0.002832 -0.045023 -0.000041 0.000048 -0.001698 0.386739 8 H -0.000613 -0.042674 -0.000062 0.000212 0.000599 0.383068 9 C -0.016296 -0.076470 0.000210 -0.001300 0.002051 0.242129 10 H -0.002752 -0.002251 0.000030 0.002349 -0.000002 -0.044765 11 H 0.001825 0.000361 -0.000046 0.000013 -0.000001 -0.046278 12 C 0.000212 0.005279 -0.000001 0.000122 -0.000035 -0.090165 13 C -0.000002 -0.000019 0.000000 -0.000020 0.000000 0.000011 14 H -0.000002 -0.000034 0.000000 0.000000 0.000000 0.000933 15 H -0.000004 -0.000011 0.000000 0.000002 0.000000 0.000295 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000054 7 8 9 10 11 12 1 C 0.002832 -0.000613 -0.016296 -0.002752 0.001825 0.000212 2 C -0.045023 -0.042674 -0.076470 -0.002251 0.000361 0.005279 3 H -0.000041 -0.000062 0.000210 0.000030 -0.000046 -0.000001 4 H 0.000048 0.000212 -0.001300 0.002349 0.000013 0.000122 5 H -0.001698 0.000599 0.002051 -0.000002 -0.000001 -0.000035 6 C 0.386739 0.383068 0.242129 -0.044765 -0.046278 -0.090165 7 H 0.501297 -0.023165 -0.042666 0.003090 -0.001519 -0.001215 8 H -0.023165 0.483418 -0.045074 -0.001585 0.003136 0.000408 9 C -0.042666 -0.045074 5.461721 0.393097 0.386811 0.279410 10 H 0.003090 -0.001585 0.393097 0.488321 -0.023027 -0.046010 11 H -0.001519 0.003136 0.386811 -0.023027 0.487287 -0.040229 12 C -0.001215 0.000408 0.279410 -0.046010 -0.040229 5.296417 13 C 0.000392 0.002267 -0.091143 0.000616 0.002534 0.526154 14 H 0.000351 0.000088 -0.031057 0.001585 -0.001238 0.399951 15 H 0.000003 0.000377 -0.002029 0.001514 0.000058 -0.054240 16 H -0.000002 -0.000016 0.002524 0.000041 -0.000051 -0.050282 13 14 15 16 1 C -0.000002 -0.000002 -0.000004 0.000000 2 C -0.000019 -0.000034 -0.000011 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000020 0.000000 0.000002 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000011 0.000933 0.000295 -0.000054 7 H 0.000392 0.000351 0.000003 -0.000002 8 H 0.002267 0.000088 0.000377 -0.000016 9 C -0.091143 -0.031057 -0.002029 0.002524 10 H 0.000616 0.001585 0.001514 0.000041 11 H 0.002534 -0.001238 0.000058 -0.000051 12 C 0.526154 0.399951 -0.054240 -0.050282 13 C 5.225022 -0.039507 0.400302 0.393975 14 H -0.039507 0.444387 0.001976 -0.001306 15 H 0.400302 0.001976 0.464186 -0.018935 16 H 0.393975 -0.001306 -0.018935 0.463240 Mulliken atomic charges: 1 1 C -0.432007 2 C -0.229926 3 H 0.212388 4 H 0.210472 5 H 0.224222 6 C -0.438432 7 H 0.220577 8 H 0.239616 9 C -0.461917 10 H 0.229750 11 H 0.230365 12 C -0.225776 13 C -0.420580 14 H 0.223874 15 H 0.206508 16 H 0.210866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009146 2 C -0.005704 6 C 0.021761 9 C -0.001802 12 C -0.001902 13 C -0.003207 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= -803.5221 YYYY= -143.6388 ZZZZ= -98.8974 XXXY= -10.4830 XXXZ= 7.0082 YYYX= -0.2783 YYYZ= 2.9441 ZZZX= 0.5002 ZZZY= 2.5765 XXYY= -168.4672 XXZZ= -172.3892 YYZZ= -41.9359 XXYZ= 6.0468 YYXZ= 0.1450 ZZXY= 1.1258 N-N= 2.167906185239D+02 E-N=-9.716826512340D+02 KE= 2.311458047213D+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 0.049204316 -0.005896956 -0.016072981 2 6 -0.046860233 -0.001051719 0.018814466 3 1 -0.004573164 0.000904199 0.002110733 4 1 -0.004191697 0.009281178 0.000582991 5 1 0.003761053 -0.000020527 -0.000463660 6 6 -0.014780898 0.024208660 -0.008951029 7 1 0.008428763 -0.003218825 -0.005099361 8 1 0.006406820 -0.003598402 0.007466365 9 6 0.020540453 -0.029579338 -0.002874766 10 1 -0.004671819 -0.004482297 0.003326660 11 1 -0.005168052 0.004584664 -0.006944317 12 6 -0.012375129 -0.007565522 0.052904052 13 6 0.003378987 0.019344142 -0.050919772 14 1 0.001315139 0.001804633 -0.003888587 15 1 -0.001044553 -0.002997011 0.004328683 16 1 0.000630016 -0.001716880 0.005680520 ------------------------------------------------------------------- Cartesian Forces: Max 0.052904052 RMS 0.017101285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042959599 RMS 0.011104113 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743119 trying DSYEV. 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=-2.76222778D-02 EMin= 2.36823533D-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)= 0.20329316 RMS(Int)= 0.01182887 Iteration 2 RMS(Cart)= 0.01751104 RMS(Int)= 0.00059426 Iteration 3 RMS(Cart)= 0.00018609 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 2.56096 -0.03938 0.00000 -0.06835 -0.06835 2.49261 R2 2.02201 0.00191 0.00000 0.00469 0.00469 2.02670 R3 2.02201 -0.00324 0.00000 -0.00798 -0.00798 2.01403 R4 2.02201 0.00264 0.00000 0.00649 0.00649 2.02849 R5 2.91018 0.00354 0.00000 0.01114 0.01114 2.92132 R6 2.02201 0.00994 0.00000 0.02445 0.02445 2.04645 R7 2.02201 0.00996 0.00000 0.02450 0.02450 2.04651 R8 2.91018 0.00918 0.00000 0.02887 0.02887 2.93905 R9 2.02201 0.00456 0.00000 0.01122 0.01122 2.03323 R10 2.02201 0.00920 0.00000 0.02262 0.02262 2.04463 R11 2.91018 -0.01021 0.00000 -0.03213 -0.03213 2.87805 R12 2.56096 -0.04296 0.00000 -0.07456 -0.07456 2.48639 R13 2.02201 0.00270 0.00000 0.00665 0.00665 2.02865 R14 2.02201 0.00241 0.00000 0.00594 0.00594 2.02794 R15 2.02201 0.00208 0.00000 0.00511 0.00511 2.02712 A1 2.09440 -0.00016 0.00000 -0.00082 -0.00085 2.09355 A2 2.09440 0.00985 0.00000 0.05166 0.05163 2.14603 A3 2.09440 -0.00969 0.00000 -0.05084 -0.05086 2.04353 A4 2.09440 -0.01585 0.00000 -0.05966 -0.05979 2.03461 A5 2.09439 0.03695 0.00000 0.14682 0.14670 2.24110 A6 2.09440 -0.02110 0.00000 -0.08716 -0.08727 2.00712 A7 1.91063 -0.01099 0.00000 -0.04426 -0.04379 1.86685 A8 1.91063 -0.00831 0.00000 -0.01215 -0.01461 1.89602 A9 1.91063 0.03456 0.00000 0.15091 0.14993 2.06056 A10 1.91063 0.00277 0.00000 -0.03338 -0.03541 1.87522 A11 1.91063 -0.00948 0.00000 -0.03991 -0.03961 1.87103 A12 1.91063 -0.00855 0.00000 -0.02121 -0.02409 1.88654 A13 1.91063 0.00366 0.00000 0.02959 0.02978 1.94042 A14 1.91063 -0.00313 0.00000 -0.01461 -0.01458 1.89605 A15 1.91063 0.00397 0.00000 0.01813 0.01809 1.92873 A16 1.91063 -0.00030 0.00000 -0.00920 -0.00920 1.90143 A17 1.91063 -0.00501 0.00000 -0.03083 -0.03110 1.87953 A18 1.91063 0.00081 0.00000 0.00691 0.00692 1.91755 A19 2.09440 0.01338 0.00000 0.05317 0.05312 2.14751 A20 2.09440 -0.01013 0.00000 -0.04465 -0.04470 2.04970 A21 2.09440 -0.00325 0.00000 -0.00852 -0.00858 2.08582 A22 2.09439 0.00260 0.00000 0.01362 0.01362 2.10802 A23 2.09440 0.00425 0.00000 0.02231 0.02231 2.11671 A24 2.09440 -0.00685 0.00000 -0.03594 -0.03594 2.05846 D1 0.00000 0.00013 0.00000 0.00646 0.00658 0.00658 D2 -3.14159 -0.00109 0.00000 -0.02383 -0.02395 3.11765 D3 3.14159 0.00091 0.00000 0.02050 0.02062 -3.12098 D4 0.00000 -0.00032 0.00000 -0.00980 -0.00992 -0.00991 D5 2.61799 0.00483 0.00000 0.06134 0.06071 2.67870 D6 -1.57080 -0.00359 0.00000 -0.01409 -0.01444 -1.58524 D7 0.52360 0.00202 0.00000 0.04491 0.04566 0.56925 D8 -0.52360 0.00361 0.00000 0.03105 0.03058 -0.49302 D9 1.57080 -0.00481 0.00000 -0.04438 -0.04457 1.52622 D10 -2.61799 0.00079 0.00000 0.01462 0.01553 -2.60247 D11 -1.04720 -0.00264 0.00000 -0.04784 -0.04809 -1.09529 D12 1.04720 -0.00268 0.00000 -0.04993 -0.05031 0.99688 D13 -3.14159 -0.00117 0.00000 -0.03931 -0.03982 3.10177 D14 -3.14159 -0.00453 0.00000 -0.06160 -0.06099 3.08061 D15 -1.04720 -0.00457 0.00000 -0.06369 -0.06321 -1.11041 D16 1.04720 -0.00307 0.00000 -0.05307 -0.05272 0.99448 D17 1.04720 0.00311 0.00000 0.01671 0.01675 1.06395 D18 -3.14159 0.00307 0.00000 0.01462 0.01453 -3.12707 D19 -1.04720 0.00458 0.00000 0.02524 0.02502 -1.02218 D20 1.57080 0.00179 0.00000 0.02024 0.02014 1.59094 D21 -1.57080 0.00258 0.00000 0.03991 0.03966 -1.53114 D22 -0.52360 -0.00206 0.00000 -0.00823 -0.00796 -0.53156 D23 2.61799 -0.00126 0.00000 0.01144 0.01155 2.62954 D24 -2.61799 0.00088 0.00000 0.01768 0.01775 -2.60024 D25 0.52360 0.00168 0.00000 0.03736 0.03727 0.56086 D26 0.00000 0.00134 0.00000 0.02678 0.02690 0.02689 D27 3.14159 0.00133 0.00000 0.02664 0.02676 -3.11484 D28 3.14159 0.00054 0.00000 0.00711 0.00700 -3.13460 D29 0.00000 0.00053 0.00000 0.00697 0.00686 0.00686 Item Value Threshold Converged? Maximum Force 0.042960 0.000450 NO RMS Force 0.011104 0.000300 NO Maximum Displacement 0.910534 0.001800 NO RMS Displacement 0.208778 0.001200 NO Predicted change in Energy=-1.552074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779399 2.282122 -0.302916 2 6 0 -1.673449 1.645831 -0.637358 3 1 0 -2.835083 3.348392 -0.403858 4 1 0 -3.639664 1.785684 0.083576 5 1 0 -0.862355 2.249565 -0.997760 6 6 0 -1.370828 0.132641 -0.545290 7 1 0 -0.624598 -0.086735 -1.298794 8 1 0 -0.926936 -0.073315 0.420815 9 6 0 -2.546505 -0.862911 -0.758715 10 1 0 -3.301604 -0.740628 -0.002069 11 1 0 -2.987397 -0.674448 -1.728642 12 6 0 -2.048171 -2.300293 -0.687153 13 6 0 -2.021959 -2.995788 0.429440 14 1 0 -1.688990 -2.745146 -1.595741 15 1 0 -2.381781 -2.573504 1.348046 16 1 0 -1.642300 -3.998804 0.452056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319032 0.000000 3 H 1.072484 2.074278 0.000000 4 H 1.065778 2.098882 1.824006 0.000000 5 H 2.039345 1.073433 2.334908 3.016276 0.000000 6 C 2.581296 1.545897 3.536255 2.876742 2.223654 7 H 3.353569 2.130580 4.181776 3.808874 2.367583 8 H 3.082773 2.152318 4.003647 3.305828 2.722553 9 C 3.186413 2.659086 4.236068 2.986554 3.546972 10 H 3.082243 2.957983 4.135113 2.550269 3.985297 11 H 3.288961 2.881155 4.238100 3.124394 3.687797 12 C 4.656271 3.964188 5.710265 4.452200 4.712095 13 C 5.382044 4.775368 6.450130 5.059552 5.558354 14 H 5.304132 4.494376 6.313899 5.210918 5.097847 15 H 5.144014 4.716604 6.192213 4.709955 5.574357 16 H 6.427520 5.748886 7.492436 6.130705 6.461609 6 7 8 9 10 6 C 0.000000 7 H 1.082937 0.000000 8 H 1.082967 1.746036 0.000000 9 C 1.555278 2.141929 2.153544 0.000000 10 H 2.187598 3.045559 2.502635 1.075937 0.000000 11 H 2.159863 2.472447 3.037601 1.081972 1.756177 12 C 2.529444 2.701944 2.728404 1.522999 2.114945 13 C 3.340829 3.660873 3.120896 2.497203 2.628582 14 H 3.079990 2.878933 3.433061 2.231313 3.026287 15 H 3.453979 4.034535 3.037643 2.718768 2.455264 16 H 4.258783 4.405164 3.990261 3.481002 3.684458 11 12 13 14 15 11 H 0.000000 12 C 2.147142 0.000000 13 C 3.313307 1.315743 0.000000 14 H 2.447716 1.073517 2.067619 0.000000 15 H 3.665950 2.080379 1.073142 3.029076 0.000000 16 H 4.197150 2.085058 1.072704 2.401523 1.838779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640911 -0.674130 -0.060593 2 6 0 1.989047 0.469055 -0.150296 3 1 0 3.713322 -0.679563 -0.049389 4 1 0 2.150284 -1.618877 -0.009418 5 1 0 2.586318 1.358606 -0.215301 6 6 0 0.461964 0.701534 -0.211678 7 1 0 0.276883 1.691669 0.185978 8 1 0 0.154073 0.705930 -1.249946 9 6 0 -0.459823 -0.284262 0.561242 10 1 0 -0.371270 -1.284097 0.173778 11 1 0 -0.169140 -0.284406 1.603435 12 6 0 -1.918095 0.135170 0.430691 13 6 0 -2.708312 -0.304610 -0.524992 14 1 0 -2.297491 0.836154 1.149800 15 1 0 -2.352222 -1.010393 -1.250735 16 1 0 -3.724908 0.028426 -0.604441 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0235870 1.5016010 1.4561417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8652076495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686158130 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 0.007255909 -0.005044172 -0.001879929 2 6 -0.004970207 -0.009469065 0.001416698 3 1 -0.002314211 0.000698264 0.000777398 4 1 -0.005547874 -0.002524015 0.001189967 5 1 0.004488992 -0.002483810 -0.001389704 6 6 -0.002313435 0.009920377 -0.003110513 7 1 0.002808384 -0.000892972 0.000787015 8 1 0.002196757 0.000018179 0.000959986 9 6 0.004456935 -0.000357648 -0.002483657 10 1 -0.003934924 0.005210158 0.002897195 11 1 -0.002556690 0.000859305 -0.000034086 12 6 -0.000585150 0.004901778 0.001273427 13 6 0.000171421 0.000343386 -0.003412093 14 1 0.001294291 0.001446642 -0.002120974 15 1 0.000078631 -0.002245134 0.002551699 16 1 -0.000528829 -0.000381272 0.002577568 ------------------------------------------------------------------- Cartesian Forces: Max 0.009920377 RMS 0.003381602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018218500 RMS 0.004180887 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=-3.33190433D-03 EMin= 2.36116286D-03 Quartic linear search produced a step of -0.23464. Iteration 1 RMS(Cart)= 0.09201066 RMS(Int)= 0.00280872 Iteration 2 RMS(Cart)= 0.00443424 RMS(Int)= 0.00014069 Iteration 3 RMS(Cart)= 0.00001389 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 2.49261 -0.00278 0.01604 -0.02848 -0.01245 2.48016 R2 2.02670 0.00074 -0.00110 0.00314 0.00204 2.02874 R3 2.01403 0.00609 0.00187 0.00964 0.01151 2.02554 R4 2.02849 0.00246 -0.00152 0.00728 0.00576 2.03425 R5 2.92132 -0.01822 -0.00261 -0.04463 -0.04725 2.87408 R6 2.04645 0.00157 -0.00574 0.01170 0.00597 2.05242 R7 2.04651 0.00175 -0.00575 0.01210 0.00635 2.05286 R8 2.93905 -0.00522 -0.00677 -0.00413 -0.01091 2.92814 R9 2.03323 0.00539 -0.00263 0.01490 0.01227 2.04549 R10 2.04463 0.00122 -0.00531 0.01036 0.00506 2.04969 R11 2.87805 -0.00366 0.00754 -0.02053 -0.01299 2.86506 R12 2.48639 0.00266 0.01750 -0.02303 -0.00554 2.48086 R13 2.02865 0.00163 -0.00156 0.00563 0.00407 2.03273 R14 2.02794 0.00127 -0.00139 0.00467 0.00327 2.03122 R15 2.02712 0.00022 -0.00120 0.00223 0.00103 2.02815 A1 2.09355 0.00294 0.00020 0.01365 0.01374 2.10729 A2 2.14603 -0.00096 -0.01211 0.01109 -0.00113 2.14490 A3 2.04353 -0.00198 0.01193 -0.02445 -0.01262 2.03091 A4 2.03461 0.00968 0.01403 0.02006 0.03387 2.06848 A5 2.24110 -0.00976 -0.03442 0.01410 -0.02053 2.22056 A6 2.00712 0.00009 0.02048 -0.03331 -0.01304 1.99408 A7 1.86685 0.00531 0.01027 0.01128 0.02193 1.88877 A8 1.89602 0.00469 0.00343 -0.00665 -0.00324 1.89278 A9 2.06056 -0.01687 -0.03518 -0.01446 -0.04955 2.01101 A10 1.87522 -0.00325 0.00831 -0.00542 0.00319 1.87842 A11 1.87103 0.00585 0.00929 0.01859 0.02812 1.89915 A12 1.88654 0.00498 0.00565 -0.00248 0.00312 1.88966 A13 1.94042 -0.00181 -0.00699 -0.00596 -0.01302 1.92740 A14 1.89605 0.00116 0.00342 -0.00528 -0.00189 1.89416 A15 1.92873 -0.00276 -0.00425 -0.00112 -0.00532 1.92340 A16 1.90143 -0.00139 0.00216 -0.01493 -0.01296 1.88847 A17 1.87953 0.00411 0.00730 0.02114 0.02850 1.90803 A18 1.91755 0.00070 -0.00162 0.00616 0.00451 1.92206 A19 2.14751 0.00342 -0.01246 0.02891 0.01644 2.16396 A20 2.04970 -0.00376 0.01049 -0.02945 -0.01896 2.03073 A21 2.08582 0.00034 0.00201 0.00061 0.00263 2.08844 A22 2.10802 0.00246 -0.00320 0.01564 0.01244 2.12046 A23 2.11671 0.00145 -0.00524 0.01350 0.00826 2.12497 A24 2.05846 -0.00391 0.00843 -0.02915 -0.02072 2.03774 D1 0.00658 -0.00016 -0.00154 -0.01698 -0.01884 -0.01226 D2 3.11765 0.00017 0.00562 0.01860 0.02454 -3.14100 D3 -3.12098 -0.00113 -0.00484 -0.04275 -0.04790 3.11430 D4 -0.00991 -0.00080 0.00233 -0.00717 -0.00453 -0.01444 D5 2.67870 -0.00113 -0.01424 -0.12886 -0.14281 2.53589 D6 -1.58524 0.00019 0.00339 -0.13264 -0.12914 -1.71438 D7 0.56925 -0.00174 -0.01071 -0.15268 -0.16314 0.40611 D8 -0.49302 -0.00066 -0.00718 -0.09298 -0.10030 -0.59332 D9 1.52622 0.00066 0.01046 -0.09677 -0.08663 1.43959 D10 -2.60247 -0.00127 -0.00364 -0.11680 -0.12063 -2.72310 D11 -1.09529 0.00212 0.01128 0.08119 0.09231 -1.00297 D12 0.99688 0.00005 0.01181 0.05574 0.06749 1.06437 D13 3.10177 -0.00005 0.00934 0.05929 0.06859 -3.11283 D14 3.08061 0.00182 0.01431 0.06114 0.07542 -3.12716 D15 -1.11041 -0.00025 0.01483 0.03569 0.05059 -1.05982 D16 0.99448 -0.00034 0.01237 0.03925 0.05169 1.04617 D17 1.06395 0.00013 -0.00393 0.05921 0.05526 1.11921 D18 -3.12707 -0.00194 -0.00341 0.03376 0.03043 -3.09663 D19 -1.02218 -0.00203 -0.00587 0.03731 0.03153 -0.99065 D20 1.59094 0.00015 -0.00473 0.05504 0.05033 1.64127 D21 -1.53114 0.00025 -0.00931 0.05129 0.04206 -1.48907 D22 -0.53156 0.00142 0.00187 0.04960 0.05142 -0.48014 D23 2.62954 0.00153 -0.00271 0.04584 0.04316 2.67270 D24 -2.60024 0.00029 -0.00416 0.05173 0.04749 -2.55276 D25 0.56086 0.00040 -0.00874 0.04797 0.03922 0.60008 D26 0.02689 0.00026 -0.00631 0.00170 -0.00467 0.02223 D27 -3.11484 -0.00002 -0.00628 -0.00542 -0.01175 -3.12659 D28 -3.13460 0.00011 -0.00164 0.00522 0.00363 -3.13097 D29 0.00686 -0.00017 -0.00161 -0.00189 -0.00345 0.00341 Item Value Threshold Converged? Maximum Force 0.018218 0.000450 NO RMS Force 0.004181 0.000300 NO Maximum Displacement 0.322925 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 -2.799887 2.180714 -0.318553 2 6 0 -1.647378 1.623729 -0.608390 3 1 0 -2.922491 3.246078 -0.368655 4 1 0 -3.665193 1.614800 -0.035910 5 1 0 -0.831084 2.258062 -0.908543 6 6 0 -1.311043 0.140635 -0.587492 7 1 0 -0.606248 -0.059046 -1.389361 8 1 0 -0.813859 -0.085910 0.351440 9 6 0 -2.522709 -0.813387 -0.738087 10 1 0 -3.250052 -0.626397 0.041438 11 1 0 -2.995273 -0.621864 -1.695407 12 6 0 -2.065273 -2.256834 -0.661610 13 6 0 -2.059236 -2.967220 0.442381 14 1 0 -1.720403 -2.697733 -1.580166 15 1 0 -2.406234 -2.559434 1.374398 16 1 0 -1.714656 -3.983529 0.458153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312445 0.000000 3 H 1.073565 2.077354 0.000000 4 H 1.071868 2.097472 1.823018 0.000000 5 H 2.056758 1.076479 2.375212 3.034378 0.000000 6 C 2.539863 1.520896 3.505485 2.831859 2.194751 7 H 3.312885 2.127346 4.163012 3.740419 2.377126 8 H 3.087196 2.130467 4.008366 3.342537 2.661213 9 C 3.036030 2.592790 4.095798 2.773881 3.510620 10 H 2.865679 2.837940 3.907881 2.280633 3.882522 11 H 3.128633 2.835686 4.089809 2.864505 3.687390 12 C 4.511006 3.903362 5.576978 4.235657 4.687055 13 C 5.256311 4.727637 6.325192 4.878807 5.535063 14 H 5.153271 4.429979 6.183984 4.976432 5.079554 15 H 5.048767 4.691072 6.083479 4.582376 5.558883 16 H 6.307051 5.708185 7.376292 5.948947 6.450272 6 7 8 9 10 6 C 0.000000 7 H 1.086095 0.000000 8 H 1.086328 1.753343 0.000000 9 C 1.549507 2.160095 2.153244 0.000000 10 H 2.177991 3.059211 2.514610 1.082429 0.000000 11 H 2.155344 2.473433 3.038979 1.084647 1.755438 12 C 2.514402 2.736539 2.702817 1.516125 2.134550 13 C 3.358451 3.731478 3.140252 2.499461 2.656736 14 H 3.034685 2.870613 3.372617 2.214397 3.043002 15 H 3.512667 4.138871 3.114550 2.743144 2.495083 16 H 4.273758 4.476990 4.001782 3.483352 3.715027 11 12 13 14 15 11 H 0.000000 12 C 2.146337 0.000000 13 C 3.308625 1.312814 0.000000 14 H 2.438813 1.075673 2.068363 0.000000 15 H 3.677614 2.086420 1.074873 3.036270 0.000000 16 H 4.192683 2.087648 1.073251 2.409989 1.829162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534254 -0.713994 -0.067312 2 6 0 1.967281 0.465071 -0.171526 3 1 0 3.603170 -0.812305 -0.084472 4 1 0 1.974759 -1.620486 0.051598 5 1 0 2.598250 1.332428 -0.263053 6 6 0 0.478077 0.773842 -0.164173 7 1 0 0.331536 1.727769 0.333974 8 1 0 0.144969 0.884997 -1.192177 9 6 0 -0.413635 -0.290898 0.522960 10 1 0 -0.276776 -1.257355 0.055110 11 1 0 -0.114469 -0.372238 1.562355 12 6 0 -1.873020 0.109323 0.429942 13 6 0 -2.685916 -0.295273 -0.518205 14 1 0 -2.235580 0.773717 1.194273 15 1 0 -2.357513 -0.966566 -1.290778 16 1 0 -3.710586 0.021617 -0.556940 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6982173 1.5671996 1.5047812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6338949599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688781788 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 -0.003741265 0.001653101 -0.000438434 2 6 0.004755381 -0.004188356 -0.004972072 3 1 -0.000955256 -0.000095644 0.000796004 4 1 -0.000724900 -0.000010071 0.000671246 5 1 0.000871412 0.000306900 0.001974464 6 6 -0.003089822 0.003638693 0.001200459 7 1 0.000267023 -0.001154931 0.001566397 8 1 0.001805116 -0.000786937 -0.001293847 9 6 0.003085368 -0.000918812 -0.000725763 10 1 0.000551107 0.000930483 0.000644861 11 1 -0.001164258 -0.000030672 0.000965053 12 6 -0.002700138 0.003052226 -0.004252129 13 6 -0.000523228 -0.002385686 0.002708504 14 1 0.001312162 0.000811222 -0.000321920 15 1 -0.000062610 -0.000909023 0.000531702 16 1 0.000313907 0.000087507 0.000945474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004972072 RMS 0.001989925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005644649 RMS 0.001317945 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=-2.01680205D-03 EMin= 1.90736427D-03 Quartic linear search produced a step of 0.18649. Iteration 1 RMS(Cart)= 0.11859706 RMS(Int)= 0.00413230 Iteration 2 RMS(Cart)= 0.00801880 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00002847 RMS(Int)= 0.00010706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48016 0.00564 -0.00232 0.00842 0.00610 2.48626 R2 2.02874 -0.00002 0.00038 0.00016 0.00054 2.02929 R3 2.02554 0.00077 0.00215 0.00218 0.00433 2.02986 R4 2.03425 0.00029 0.00107 0.00124 0.00231 2.03656 R5 2.87408 -0.00229 -0.00881 -0.00931 -0.01812 2.85595 R6 2.05242 -0.00077 0.00111 -0.00117 -0.00006 2.05236 R7 2.05286 -0.00013 0.00118 0.00074 0.00192 2.05479 R8 2.92814 -0.00108 -0.00203 -0.00323 -0.00526 2.92288 R9 2.04549 0.00025 0.00229 0.00145 0.00374 2.04924 R10 2.04969 -0.00035 0.00094 -0.00002 0.00092 2.05061 R11 2.86506 -0.00115 -0.00242 -0.00591 -0.00833 2.85673 R12 2.48086 0.00525 -0.00103 0.00751 0.00648 2.48734 R13 2.03273 0.00036 0.00076 0.00142 0.00218 2.03491 R14 2.03122 0.00014 0.00061 0.00071 0.00132 2.03254 R15 2.02815 0.00003 0.00019 0.00032 0.00051 2.02867 A1 2.10729 0.00126 0.00256 0.00891 0.01136 2.11865 A2 2.14490 -0.00019 -0.00021 0.00060 0.00027 2.14517 A3 2.03091 -0.00106 -0.00235 -0.00912 -0.01159 2.01932 A4 2.06848 0.00127 0.00632 0.00499 0.01089 2.07937 A5 2.22056 -0.00244 -0.00383 -0.00690 -0.01115 2.20941 A6 1.99408 0.00117 -0.00243 0.00252 -0.00033 1.99376 A7 1.88877 0.00110 0.00409 0.00473 0.00891 1.89769 A8 1.89278 0.00170 -0.00061 0.01599 0.01529 1.90807 A9 2.01101 -0.00278 -0.00924 -0.00609 -0.01531 1.99569 A10 1.87842 -0.00147 0.00060 -0.01978 -0.01924 1.85918 A11 1.89915 0.00079 0.00524 -0.00023 0.00510 1.90425 A12 1.88966 0.00068 0.00058 0.00399 0.00449 1.89416 A13 1.92740 -0.00118 -0.00243 -0.00768 -0.01019 1.91721 A14 1.89416 -0.00001 -0.00035 0.00009 -0.00029 1.89386 A15 1.92340 0.00158 -0.00099 0.01027 0.00927 1.93268 A16 1.88847 -0.00001 -0.00242 -0.00639 -0.00887 1.87960 A17 1.90803 0.00036 0.00531 0.00685 0.01220 1.92023 A18 1.92206 -0.00077 0.00084 -0.00358 -0.00273 1.91933 A19 2.16396 0.00112 0.00307 0.00777 0.01066 2.17462 A20 2.03073 -0.00119 -0.00354 -0.00913 -0.01284 2.01789 A21 2.08844 0.00007 0.00049 0.00101 0.00131 2.08976 A22 2.12046 0.00080 0.00232 0.00611 0.00842 2.12888 A23 2.12497 0.00048 0.00154 0.00417 0.00570 2.13067 A24 2.03774 -0.00127 -0.00386 -0.01023 -0.01410 2.02364 D1 -0.01226 -0.00003 -0.00351 0.01448 0.01100 -0.00125 D2 -3.14100 -0.00084 0.00458 -0.04760 -0.04306 3.09912 D3 3.11430 0.00079 -0.00893 0.04635 0.03746 -3.13143 D4 -0.01444 -0.00002 -0.00084 -0.01573 -0.01661 -0.03105 D5 2.53589 -0.00022 -0.02663 -0.10759 -0.13429 2.40161 D6 -1.71438 -0.00046 -0.02408 -0.11988 -0.14400 -1.85838 D7 0.40611 -0.00018 -0.03042 -0.10673 -0.13715 0.26896 D8 -0.59332 -0.00100 -0.01870 -0.16744 -0.18615 -0.77946 D9 1.43959 -0.00124 -0.01616 -0.17973 -0.19585 1.24374 D10 -2.72310 -0.00096 -0.02250 -0.16658 -0.18901 -2.91211 D11 -1.00297 -0.00012 0.01722 -0.09482 -0.07768 -1.08065 D12 1.06437 -0.00083 0.01259 -0.10701 -0.09444 0.96993 D13 -3.11283 -0.00083 0.01279 -0.10510 -0.09232 3.07804 D14 -3.12716 -0.00023 0.01406 -0.09660 -0.08255 3.07348 D15 -1.05982 -0.00095 0.00944 -0.10879 -0.09931 -1.15912 D16 1.04617 -0.00095 0.00964 -0.10688 -0.09719 0.94898 D17 1.11921 0.00071 0.01031 -0.07519 -0.06491 1.05429 D18 -3.09663 0.00000 0.00568 -0.08738 -0.08168 3.10487 D19 -0.99065 0.00000 0.00588 -0.08547 -0.07956 -1.07020 D20 1.64127 0.00017 0.00939 0.12635 0.13582 1.77709 D21 -1.48907 0.00066 0.00784 0.16316 0.17100 -1.31808 D22 -0.48014 0.00040 0.00959 0.12491 0.13451 -0.34563 D23 2.67270 0.00089 0.00805 0.16172 0.16968 2.84239 D24 -2.55276 0.00066 0.00886 0.13069 0.13959 -2.41317 D25 0.60008 0.00115 0.00731 0.16750 0.17476 0.77485 D26 0.02223 0.00046 -0.00087 0.02677 0.02597 0.04820 D27 -3.12659 0.00070 -0.00219 0.03589 0.03377 -3.09282 D28 -3.13097 -0.00005 0.00068 -0.01125 -0.01064 3.14158 D29 0.00341 0.00018 -0.00064 -0.00213 -0.00284 0.00056 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.381370 0.001800 NO RMS Displacement 0.118316 0.001200 NO Predicted change in Energy=-1.500469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817010 2.168321 -0.438422 2 6 0 -1.632435 1.631044 -0.636179 3 1 0 -2.960222 3.232234 -0.465634 4 1 0 -3.695029 1.585288 -0.231131 5 1 0 -0.790127 2.274631 -0.830484 6 6 0 -1.288339 0.160751 -0.573861 7 1 0 -0.626443 -0.077872 -1.401200 8 1 0 -0.729425 -0.039692 0.337049 9 6 0 -2.512972 -0.783061 -0.616810 10 1 0 -3.148030 -0.601566 0.243251 11 1 0 -3.090916 -0.557220 -1.507032 12 6 0 -2.073518 -2.229311 -0.639695 13 6 0 -2.088224 -3.031470 0.403767 14 1 0 -1.688507 -2.584070 -1.580691 15 1 0 -2.464431 -2.714834 1.360357 16 1 0 -1.725390 -4.040509 0.352351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315672 0.000000 3 H 1.073853 2.087082 0.000000 4 H 1.074158 2.102487 1.818616 0.000000 5 H 2.067189 1.077702 2.399882 3.045140 0.000000 6 C 2.526957 1.511306 3.498701 2.817610 2.186906 7 H 3.281906 2.125481 4.156754 3.681220 2.426268 8 H 3.136031 2.134001 4.040576 3.429023 2.592857 9 C 2.972359 2.569752 4.042954 2.674899 3.516153 10 H 2.871676 2.838128 3.903307 2.303601 3.871062 11 H 2.940328 2.770208 3.932118 2.565778 3.710893 12 C 4.464578 3.885473 5.535793 4.165020 4.687108 13 C 5.317729 4.798778 6.383590 4.929440 5.600281 14 H 5.016325 4.320004 6.057227 4.819854 4.997687 15 H 5.215852 4.854382 6.240806 4.747447 5.700687 16 H 6.353466 5.757808 7.422041 5.989118 6.492673 6 7 8 9 10 6 C 0.000000 7 H 1.086065 0.000000 8 H 1.087345 1.741715 0.000000 9 C 1.546723 2.161377 2.154875 0.000000 10 H 2.169620 3.055630 2.484785 1.084410 0.000000 11 H 2.153039 2.512887 3.040578 1.085136 1.751776 12 C 2.516592 2.702332 2.748644 1.511715 2.140964 13 C 3.433053 3.757453 3.286568 2.505461 2.655822 14 H 2.950913 2.727861 3.327375 2.202826 3.063869 15 H 3.659697 4.237683 3.348700 2.764650 2.486189 16 H 4.324289 4.470472 4.122950 3.488628 3.723190 11 12 13 14 15 11 H 0.000000 12 C 2.140855 0.000000 13 C 3.283057 1.316241 0.000000 14 H 2.465826 1.076828 2.073165 0.000000 15 H 3.642760 2.094935 1.075571 3.044489 0.000000 16 H 4.177951 2.094228 1.073523 2.420583 1.821997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.525397 -0.711571 -0.057048 2 6 0 1.978397 0.482353 -0.136596 3 1 0 3.589401 -0.844348 -0.115575 4 1 0 1.949448 -1.610830 0.058849 5 1 0 2.614094 1.343522 -0.261978 6 6 0 0.500770 0.799199 -0.120096 7 1 0 0.337334 1.667530 0.511431 8 1 0 0.181841 1.080259 -1.120900 9 6 0 -0.394722 -0.361403 0.373313 10 1 0 -0.292531 -1.213010 -0.290213 11 1 0 -0.052334 -0.666609 1.356745 12 6 0 -1.841718 0.070830 0.441567 13 6 0 -2.755893 -0.234182 -0.454950 14 1 0 -2.099281 0.705682 1.272340 15 1 0 -2.538220 -0.864859 -1.298584 16 1 0 -3.763143 0.131308 -0.389250 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2024250 1.5631177 1.4840013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7715003410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690176840 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 -0.002145842 0.000909977 0.000166865 2 6 0.003090185 0.001342526 0.002625293 3 1 0.000336012 -0.000259501 -0.000922715 4 1 0.001059862 0.000375143 -0.000491663 5 1 -0.001093139 0.000411988 0.000201540 6 6 -0.002032250 -0.002096944 -0.001179925 7 1 -0.000167745 -0.000420113 -0.000395081 8 1 0.000095155 0.000692557 -0.000521472 9 6 -0.000664588 -0.000949761 -0.000059594 10 1 0.001191218 -0.000620874 0.000120535 11 1 -0.000314887 -0.000381690 0.000121339 12 6 0.001378646 0.000958669 0.000626233 13 6 -0.000708118 -0.000412291 0.000800387 14 1 0.000243182 0.000035487 0.000284820 15 1 0.000136672 0.000464100 -0.000648532 16 1 -0.000404363 -0.000049272 -0.000728031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003090185 RMS 0.001001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003436916 RMS 0.000766147 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=-1.12074269D-03 EMin= 1.42493422D-03 Quartic linear search produced a step of 0.24335. Iteration 1 RMS(Cart)= 0.11051341 RMS(Int)= 0.00519598 Iteration 2 RMS(Cart)= 0.00799455 RMS(Int)= 0.00010213 Iteration 3 RMS(Cart)= 0.00004532 RMS(Int)= 0.00009825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48626 0.00091 0.00148 -0.00077 0.00071 2.48697 R2 2.02929 -0.00028 0.00013 -0.00041 -0.00028 2.02901 R3 2.02986 -0.00116 0.00105 -0.00199 -0.00093 2.02893 R4 2.03656 -0.00064 0.00056 -0.00087 -0.00031 2.03625 R5 2.85595 0.00236 -0.00441 0.00264 -0.00177 2.85418 R6 2.05236 0.00029 -0.00001 0.00211 0.00209 2.05446 R7 2.05479 -0.00052 0.00047 0.00001 0.00048 2.05526 R8 2.92288 -0.00011 -0.00128 -0.00122 -0.00250 2.92038 R9 2.04924 -0.00071 0.00091 -0.00012 0.00079 2.05002 R10 2.05061 -0.00001 0.00022 0.00118 0.00141 2.05202 R11 2.85673 -0.00077 -0.00203 -0.00584 -0.00787 2.84886 R12 2.48734 -0.00045 0.00158 -0.00288 -0.00130 2.48603 R13 2.03491 -0.00017 0.00053 0.00030 0.00083 2.03574 R14 2.03254 -0.00049 0.00032 -0.00078 -0.00046 2.03207 R15 2.02867 -0.00006 0.00013 0.00013 0.00026 2.02892 A1 2.11865 -0.00044 0.00276 -0.00044 0.00218 2.12082 A2 2.14517 -0.00007 0.00007 0.00097 0.00089 2.14606 A3 2.01932 0.00052 -0.00282 -0.00020 -0.00317 2.01615 A4 2.07937 -0.00150 0.00265 -0.00541 -0.00316 2.07620 A5 2.20941 0.00102 -0.00271 0.00626 0.00315 2.21255 A6 1.99376 0.00051 -0.00008 0.00113 0.00065 1.99440 A7 1.89769 -0.00081 0.00217 0.00112 0.00324 1.90093 A8 1.90807 -0.00146 0.00372 -0.00886 -0.00513 1.90294 A9 1.99569 0.00344 -0.00373 0.01568 0.01193 2.00763 A10 1.85918 0.00045 -0.00468 -0.00508 -0.00977 1.84941 A11 1.90425 -0.00109 0.00124 -0.00110 0.00008 1.90433 A12 1.89416 -0.00071 0.00109 -0.00316 -0.00205 1.89211 A13 1.91721 0.00013 -0.00248 -0.00206 -0.00456 1.91265 A14 1.89386 0.00031 -0.00007 0.00403 0.00395 1.89781 A15 1.93268 -0.00029 0.00226 -0.00195 0.00030 1.93298 A16 1.87960 0.00021 -0.00216 0.00295 0.00079 1.88039 A17 1.92023 -0.00031 0.00297 -0.00338 -0.00040 1.91983 A18 1.91933 -0.00002 -0.00067 0.00064 -0.00003 1.91930 A19 2.17462 -0.00015 0.00259 0.00370 0.00614 2.18076 A20 2.01789 0.00021 -0.00312 -0.00264 -0.00592 2.01197 A21 2.08976 -0.00004 0.00032 0.00039 0.00055 2.09031 A22 2.12888 -0.00045 0.00205 -0.00061 0.00141 2.13029 A23 2.13067 -0.00039 0.00139 -0.00061 0.00075 2.13142 A24 2.02364 0.00084 -0.00343 0.00123 -0.00223 2.02140 D1 -0.00125 0.00033 0.00268 -0.00402 -0.00129 -0.00255 D2 3.09912 0.00115 -0.01048 0.05842 0.04789 -3.13618 D3 -3.13143 -0.00063 0.00911 -0.04132 -0.03215 3.11961 D4 -0.03105 0.00020 -0.00404 0.02113 0.01703 -0.01402 D5 2.40161 -0.00052 -0.03268 -0.17710 -0.20980 2.19180 D6 -1.85838 -0.00123 -0.03504 -0.18738 -0.22245 -2.08083 D7 0.26896 -0.00085 -0.03338 -0.18726 -0.22070 0.04826 D8 -0.77946 0.00023 -0.04530 -0.11743 -0.16268 -0.94215 D9 1.24374 -0.00048 -0.04766 -0.12772 -0.17533 1.06841 D10 -2.91211 -0.00011 -0.04600 -0.12759 -0.17357 -3.08568 D11 -1.08065 -0.00020 -0.01890 -0.00696 -0.02586 -1.10651 D12 0.96993 0.00030 -0.02298 -0.00223 -0.02520 0.94473 D13 3.07804 0.00029 -0.02247 -0.00006 -0.02251 3.05552 D14 3.07348 -0.00070 -0.02009 -0.01842 -0.03852 3.03497 D15 -1.15912 -0.00020 -0.02417 -0.01369 -0.03786 -1.19698 D16 0.94898 -0.00021 -0.02365 -0.01152 -0.03517 0.91381 D17 1.05429 -0.00026 -0.01580 -0.01007 -0.02587 1.02843 D18 3.10487 0.00023 -0.01988 -0.00534 -0.02521 3.07966 D19 -1.07020 0.00022 -0.01936 -0.00317 -0.02252 -1.09273 D20 1.77709 0.00051 0.03305 0.13762 0.17068 1.94777 D21 -1.31808 0.00003 0.04161 0.10113 0.14275 -1.17532 D22 -0.34563 0.00075 0.03273 0.14376 0.17648 -0.16915 D23 2.84239 0.00026 0.04129 0.10727 0.14855 2.99094 D24 -2.41317 0.00070 0.03397 0.14181 0.17577 -2.23739 D25 0.77485 0.00021 0.04253 0.10531 0.14785 0.92270 D26 0.04820 -0.00035 0.00632 -0.02137 -0.01506 0.03314 D27 -3.09282 -0.00075 0.00822 -0.03686 -0.02866 -3.12147 D28 3.14158 0.00016 -0.00259 0.01646 0.01388 -3.12772 D29 0.00056 -0.00023 -0.00069 0.00097 0.00028 0.00085 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.401272 0.001800 NO RMS Displacement 0.114765 0.001200 NO Predicted change in Energy=-8.361373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827690 2.179191 -0.529615 2 6 0 -1.625442 1.649897 -0.609828 3 1 0 -2.976488 3.241963 -0.564473 4 1 0 -3.720897 1.589687 -0.443475 5 1 0 -0.774228 2.302144 -0.715156 6 6 0 -1.281067 0.179611 -0.580169 7 1 0 -0.690429 -0.061835 -1.460392 8 1 0 -0.637988 -0.016823 0.274660 9 6 0 -2.494405 -0.774755 -0.507651 10 1 0 -3.029028 -0.613274 0.422375 11 1 0 -3.171639 -0.540562 -1.323521 12 6 0 -2.049950 -2.212075 -0.603971 13 6 0 -2.115112 -3.088261 0.375177 14 1 0 -1.638272 -2.503454 -1.555877 15 1 0 -2.530244 -2.840829 1.335786 16 1 0 -1.768140 -4.097960 0.261766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316050 0.000000 3 H 1.073704 2.088554 0.000000 4 H 1.073664 2.102910 1.816260 0.000000 5 H 2.065490 1.077537 2.399149 3.043725 0.000000 6 C 2.528422 1.510369 3.500386 2.821307 2.186379 7 H 3.233641 2.127847 4.116288 3.597970 2.480080 8 H 3.203768 2.129634 4.097855 3.549778 2.525056 9 C 2.972769 2.577687 4.045943 2.664393 3.531200 10 H 2.957141 2.856122 3.979884 2.466053 3.857170 11 H 2.854057 2.774561 3.862866 2.369415 3.768111 12 C 4.460228 3.885237 5.532321 4.155866 4.692335 13 C 5.391889 4.864170 6.457294 5.013176 5.660676 14 H 4.939139 4.259753 5.981933 4.725312 4.954509 15 H 5.363655 4.977017 6.388308 4.920660 5.808625 16 H 6.414948 5.815315 7.484467 6.054746 6.550081 6 7 8 9 10 6 C 0.000000 7 H 1.087171 0.000000 8 H 1.087598 1.736427 0.000000 9 C 1.545400 2.161087 2.152383 0.000000 10 H 2.165439 3.052530 2.468733 1.084826 0.000000 11 H 2.155338 2.530675 3.041031 1.085880 1.753219 12 C 2.512351 2.684266 2.754044 1.507550 2.137322 13 C 3.505325 3.815532 3.409652 2.505106 2.638755 14 H 2.877227 2.620883 3.245730 2.195482 3.069277 15 H 3.788718 4.350441 3.561128 2.769153 2.458680 16 H 4.386765 4.518583 4.234747 3.487571 3.709268 11 12 13 14 15 11 H 0.000000 12 C 2.137732 0.000000 13 C 3.239228 1.315553 0.000000 14 H 2.501629 1.077267 2.073245 0.000000 15 H 3.574148 2.094916 1.075326 3.044856 0.000000 16 H 4.139810 2.094153 1.073659 2.421392 1.820631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541525 -0.712158 -0.018168 2 6 0 1.994055 0.476603 -0.156417 3 1 0 3.604103 -0.851743 -0.083612 4 1 0 1.970098 -1.598622 0.182846 5 1 0 2.631216 1.326606 -0.336989 6 6 0 0.522604 0.808695 -0.080510 7 1 0 0.375678 1.591344 0.659635 8 1 0 0.205147 1.232152 -1.030655 9 6 0 -0.400496 -0.384500 0.254797 10 1 0 -0.340537 -1.124245 -0.536422 11 1 0 -0.049464 -0.850466 1.170651 12 6 0 -1.826410 0.074508 0.424473 13 6 0 -2.814492 -0.217521 -0.393508 14 1 0 -2.009234 0.700356 1.282023 15 1 0 -2.676245 -0.848649 -1.253096 16 1 0 -3.811475 0.149501 -0.238379 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6787651 1.5430604 1.4554732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5061440030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690815984 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 -0.002093740 0.000342954 -0.001302352 2 6 0.001064956 0.001259610 -0.001071650 3 1 0.000921044 -0.000040732 0.000282639 4 1 0.000982734 -0.000096043 0.000904763 5 1 -0.000499225 0.000023165 0.001027001 6 6 0.000330448 -0.002550792 0.001512892 7 1 -0.000605981 0.000724066 -0.000906818 8 1 -0.000392166 0.000460634 -0.000161954 9 6 -0.000689209 0.001897982 0.000972061 10 1 0.000442641 0.000015851 -0.000432040 11 1 0.000207395 -0.001195984 -0.000255605 12 6 0.000242518 -0.000562406 -0.001246871 13 6 -0.001134716 -0.001227154 0.001375587 14 1 0.000491358 -0.000232904 0.000521396 15 1 0.000570854 0.000873570 -0.000421630 16 1 0.000161089 0.000308184 -0.000797420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550792 RMS 0.000927088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001366894 RMS 0.000514492 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 0.55369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.69516655D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98893 0.01107 Iteration 1 RMS(Cart)= 0.06039438 RMS(Int)= 0.00132826 Iteration 2 RMS(Cart)= 0.00225377 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 2.48697 0.00025 -0.00001 -0.00091 -0.00092 2.48606 R2 2.02901 -0.00018 0.00000 -0.00039 -0.00039 2.02862 R3 2.02893 -0.00069 0.00001 -0.00166 -0.00165 2.02728 R4 2.03625 -0.00048 0.00000 -0.00105 -0.00105 2.03520 R5 2.85418 0.00137 0.00002 0.00252 0.00254 2.85673 R6 2.05446 0.00024 -0.00002 0.00171 0.00168 2.05614 R7 2.05526 -0.00044 -0.00001 -0.00054 -0.00054 2.05472 R8 2.92038 -0.00017 0.00003 -0.00123 -0.00120 2.91918 R9 2.05002 -0.00059 -0.00001 -0.00073 -0.00074 2.04929 R10 2.05202 -0.00020 -0.00002 0.00028 0.00026 2.05228 R11 2.84886 0.00094 0.00009 0.00067 0.00076 2.84962 R12 2.48603 0.00017 0.00001 -0.00121 -0.00120 2.48484 R13 2.03574 -0.00021 -0.00001 -0.00016 -0.00017 2.03557 R14 2.03207 -0.00040 0.00001 -0.00097 -0.00096 2.03111 R15 2.02892 -0.00015 0.00000 -0.00026 -0.00026 2.02866 A1 2.12082 -0.00077 -0.00002 -0.00381 -0.00398 2.11685 A2 2.14606 -0.00021 -0.00001 -0.00028 -0.00043 2.14563 A3 2.01615 0.00101 0.00004 0.00459 0.00449 2.02064 A4 2.07620 -0.00051 0.00004 -0.00285 -0.00288 2.07332 A5 2.21255 0.00033 -0.00003 0.00334 0.00323 2.21579 A6 1.99440 0.00018 -0.00001 -0.00035 -0.00042 1.99398 A7 1.90093 -0.00078 -0.00004 -0.00594 -0.00598 1.89495 A8 1.90294 -0.00072 0.00006 -0.00602 -0.00598 1.89696 A9 2.00763 0.00133 -0.00013 0.00763 0.00750 2.01513 A10 1.84941 0.00058 0.00011 0.00367 0.00376 1.85317 A11 1.90433 -0.00030 0.00000 -0.00073 -0.00072 1.90362 A12 1.89211 -0.00015 0.00002 0.00119 0.00122 1.89333 A13 1.91265 -0.00021 0.00005 -0.00113 -0.00108 1.91157 A14 1.89781 0.00055 -0.00004 0.00579 0.00575 1.90356 A15 1.93298 0.00024 0.00000 0.00002 0.00001 1.93299 A16 1.88039 0.00021 -0.00001 0.00294 0.00292 1.88331 A17 1.91983 -0.00002 0.00000 -0.00049 -0.00049 1.91934 A18 1.91930 -0.00076 0.00000 -0.00698 -0.00698 1.91232 A19 2.18076 -0.00068 -0.00007 -0.00051 -0.00058 2.18018 A20 2.01197 0.00082 0.00007 0.00190 0.00196 2.01393 A21 2.09031 -0.00014 -0.00001 -0.00137 -0.00138 2.08893 A22 2.13029 -0.00056 -0.00002 -0.00250 -0.00255 2.12774 A23 2.13142 -0.00059 -0.00001 -0.00282 -0.00286 2.12857 A24 2.02140 0.00115 0.00002 0.00548 0.00547 2.02688 D1 -0.00255 -0.00007 0.00001 0.00592 0.00593 0.00338 D2 -3.13618 -0.00053 -0.00053 -0.01709 -0.01761 3.12940 D3 3.11961 0.00105 0.00036 0.03839 0.03873 -3.12484 D4 -0.01402 0.00059 -0.00019 0.01537 0.01520 0.00118 D5 2.19180 0.00019 0.00232 -0.05189 -0.04958 2.14223 D6 -2.08083 0.00007 0.00246 -0.05401 -0.05153 -2.13235 D7 0.04826 0.00025 0.00244 -0.05174 -0.04929 -0.00102 D8 -0.94215 -0.00024 0.00180 -0.07397 -0.07219 -1.01434 D9 1.06841 -0.00037 0.00194 -0.07609 -0.07414 0.99427 D10 -3.08568 -0.00019 0.00192 -0.07381 -0.07190 3.12560 D11 -1.10651 -0.00001 0.00029 0.07426 0.07454 -1.03196 D12 0.94473 0.00045 0.00028 0.08051 0.08079 1.02552 D13 3.05552 0.00001 0.00025 0.07562 0.07586 3.13139 D14 3.03497 0.00030 0.00043 0.07719 0.07762 3.11258 D15 -1.19698 0.00076 0.00042 0.08344 0.08386 -1.11312 D16 0.91381 0.00032 0.00039 0.07855 0.07893 0.99275 D17 1.02843 -0.00014 0.00029 0.07259 0.07288 1.10131 D18 3.07966 0.00031 0.00028 0.07884 0.07913 -3.12440 D19 -1.09273 -0.00013 0.00025 0.07395 0.07420 -1.01853 D20 1.94777 -0.00010 -0.00189 0.08084 0.07895 2.02672 D21 -1.17532 -0.00003 -0.00158 0.07994 0.07836 -1.09697 D22 -0.16915 0.00002 -0.00195 0.08257 0.08062 -0.08853 D23 2.99094 0.00009 -0.00164 0.08167 0.08003 3.07097 D24 -2.23739 0.00025 -0.00195 0.08353 0.08159 -2.15581 D25 0.92270 0.00031 -0.00164 0.08263 0.08099 1.00369 D26 0.03314 -0.00051 0.00017 -0.01985 -0.01969 0.01345 D27 -3.12147 0.00001 0.00032 -0.00448 -0.00416 -3.12564 D28 -3.12772 -0.00057 -0.00015 -0.01888 -0.01904 3.13642 D29 0.00085 -0.00005 0.00000 -0.00351 -0.00352 -0.00267 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.192897 0.001800 NO RMS Displacement 0.059872 0.001200 NO Predicted change in Energy=-1.846834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831232 2.181862 -0.506264 2 6 0 -1.630310 1.654316 -0.607231 3 1 0 -2.972753 3.245768 -0.484573 4 1 0 -3.723247 1.590943 -0.428794 5 1 0 -0.778574 2.310849 -0.665566 6 6 0 -1.283236 0.183236 -0.634522 7 1 0 -0.736022 -0.026778 -1.551217 8 1 0 -0.597856 -0.028235 0.182656 9 6 0 -2.483050 -0.784147 -0.530075 10 1 0 -3.016934 -0.600767 0.395853 11 1 0 -3.165759 -0.592711 -1.352692 12 6 0 -2.019326 -2.218091 -0.581870 13 6 0 -2.148679 -3.086726 0.396778 14 1 0 -1.536195 -2.514471 -1.497871 15 1 0 -2.620280 -2.828118 1.327340 16 1 0 -1.787566 -4.094267 0.313681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315565 0.000000 3 H 1.073497 2.085646 0.000000 4 H 1.072790 2.101486 1.817911 0.000000 5 H 2.062867 1.076983 2.391914 3.040629 0.000000 6 C 2.531254 1.511715 3.500865 2.824468 2.186866 7 H 3.218684 2.125310 4.104907 3.577760 2.500138 8 H 3.216692 2.126232 4.099321 3.572629 2.494685 9 C 2.986470 2.584419 4.059815 2.681305 3.535900 10 H 2.931096 2.830955 3.946256 2.445918 3.822875 11 H 2.920035 2.821781 3.940153 2.435719 3.821185 12 C 4.474874 3.891981 5.547274 4.175586 4.696570 13 C 5.388820 4.873831 6.446423 5.004140 5.669178 14 H 4.971514 4.263905 6.022527 4.772897 4.954839 15 H 5.339148 4.981448 6.348178 4.881459 5.811414 16 H 6.414932 5.824004 7.477834 6.051425 6.557629 6 7 8 9 10 6 C 0.000000 7 H 1.088062 0.000000 8 H 1.087311 1.739370 0.000000 9 C 1.544763 2.160658 2.152520 0.000000 10 H 2.163803 3.053376 2.495032 1.084437 0.000000 11 H 2.159110 2.502661 3.044676 1.086019 1.754885 12 C 2.512165 2.718152 2.720394 1.507952 2.137031 13 C 3.536273 3.892758 3.435879 2.504542 2.633223 14 H 2.843763 2.613759 3.144204 2.197086 3.072628 15 H 3.834690 4.436668 3.638659 2.765256 2.446649 16 H 4.410269 4.596527 4.238537 3.486046 3.704408 11 12 13 14 15 11 H 0.000000 12 C 2.133151 0.000000 13 C 3.211729 1.314919 0.000000 14 H 2.523829 1.077179 2.071788 0.000000 15 H 3.532302 2.092454 1.074817 3.042274 0.000000 16 H 4.115472 2.091832 1.073521 2.416747 1.823198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539939 -0.728176 0.000455 2 6 0 1.999544 0.456649 -0.186294 3 1 0 3.596111 -0.883310 -0.112810 4 1 0 1.966139 -1.596537 0.260417 5 1 0 2.637051 1.280079 -0.460957 6 6 0 0.535092 0.815183 -0.076223 7 1 0 0.426919 1.608285 0.660777 8 1 0 0.207118 1.235440 -1.023884 9 6 0 -0.407911 -0.350706 0.294911 10 1 0 -0.327633 -1.133410 -0.451368 11 1 0 -0.099204 -0.766571 1.249476 12 6 0 -1.835362 0.126078 0.389669 13 6 0 -2.815167 -0.271731 -0.391831 14 1 0 -2.027714 0.858769 1.155488 15 1 0 -2.662373 -0.997159 -1.170060 16 1 0 -3.813225 0.110628 -0.291198 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5497619 1.5401369 1.4489875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3348542448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690928026 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 -0.001530660 0.000383539 0.000935813 2 6 0.000816961 0.000250593 0.000726169 3 1 0.000283261 0.000020117 -0.000340019 4 1 0.000148112 -0.000355412 -0.000591184 5 1 -0.000042426 -0.000095997 -0.000666536 6 6 0.000937551 -0.001245238 0.000260419 7 1 -0.000372565 0.000140325 -0.000082152 8 1 -0.000392528 0.000192124 -0.000089068 9 6 -0.000236311 0.001789437 0.000520501 10 1 0.000117993 -0.000244806 -0.000328974 11 1 0.000057237 0.000068175 -0.000037831 12 6 0.000582955 0.000050565 -0.001479530 13 6 0.000077484 -0.001032248 0.001733224 14 1 -0.000248843 -0.000209480 0.000026500 15 1 -0.000139834 0.000186356 -0.000243773 16 1 -0.000058387 0.000101951 -0.000343561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789437 RMS 0.000634323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001356171 RMS 0.000383057 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=-2.33523594D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72080 0.25615 0.02305 Iteration 1 RMS(Cart)= 0.01627602 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 2.48606 0.00102 0.00024 0.00167 0.00191 2.48796 R2 2.02862 -0.00002 0.00012 -0.00025 -0.00014 2.02848 R3 2.02728 0.00003 0.00048 -0.00072 -0.00024 2.02704 R4 2.03520 -0.00006 0.00030 -0.00067 -0.00037 2.03484 R5 2.85673 0.00027 -0.00067 0.00283 0.00216 2.85889 R6 2.05614 -0.00015 -0.00052 -0.00007 -0.00059 2.05555 R7 2.05472 -0.00035 0.00014 -0.00123 -0.00109 2.05363 R8 2.91918 -0.00057 0.00039 -0.00165 -0.00126 2.91792 R9 2.04929 -0.00038 0.00019 -0.00143 -0.00124 2.04805 R10 2.05228 0.00000 -0.00011 -0.00025 -0.00036 2.05192 R11 2.84962 0.00093 -0.00003 0.00372 0.00369 2.85330 R12 2.48484 0.00136 0.00036 0.00204 0.00240 2.48724 R13 2.03557 -0.00008 0.00003 -0.00041 -0.00039 2.03519 R14 2.03111 -0.00010 0.00028 -0.00065 -0.00038 2.03074 R15 2.02866 -0.00009 0.00007 -0.00035 -0.00028 2.02838 A1 2.11685 -0.00014 0.00106 -0.00267 -0.00159 2.11525 A2 2.14563 -0.00033 0.00010 -0.00198 -0.00187 2.14375 A3 2.02064 0.00048 -0.00118 0.00471 0.00354 2.02418 A4 2.07332 0.00045 0.00088 0.00034 0.00121 2.07453 A5 2.21579 -0.00073 -0.00098 -0.00168 -0.00266 2.21313 A6 1.99398 0.00028 0.00010 0.00144 0.00154 1.99552 A7 1.89495 0.00025 0.00159 -0.00398 -0.00240 1.89255 A8 1.89696 0.00040 0.00179 0.00031 0.00211 1.89907 A9 2.01513 -0.00121 -0.00237 -0.00243 -0.00481 2.01032 A10 1.85317 0.00004 -0.00083 0.00525 0.00443 1.85760 A11 1.90362 0.00025 0.00020 -0.00138 -0.00121 1.90241 A12 1.89333 0.00037 -0.00029 0.00294 0.00265 1.89598 A13 1.91157 0.00000 0.00041 0.00086 0.00127 1.91284 A14 1.90356 -0.00017 -0.00170 0.00118 -0.00052 1.90304 A15 1.93299 0.00044 -0.00001 0.00150 0.00149 1.93448 A16 1.88331 0.00006 -0.00083 0.00120 0.00037 1.88368 A17 1.91934 -0.00019 0.00015 -0.00112 -0.00098 1.91836 A18 1.91232 -0.00014 0.00195 -0.00361 -0.00166 1.91065 A19 2.18018 -0.00035 0.00002 -0.00250 -0.00247 2.17771 A20 2.01393 0.00035 -0.00041 0.00327 0.00286 2.01680 A21 2.08893 0.00000 0.00037 -0.00072 -0.00035 2.08859 A22 2.12774 -0.00016 0.00068 -0.00219 -0.00150 2.12624 A23 2.12857 -0.00024 0.00078 -0.00257 -0.00178 2.12678 A24 2.02688 0.00040 -0.00148 0.00476 0.00329 2.03016 D1 0.00338 0.00007 -0.00162 -0.00101 -0.00263 0.00075 D2 3.12940 0.00047 0.00381 0.00800 0.01181 3.14120 D3 -3.12484 -0.00069 -0.01007 -0.00637 -0.01644 -3.14128 D4 0.00118 -0.00029 -0.00464 0.00263 -0.00201 -0.00083 D5 2.14223 -0.00043 0.01868 -0.01026 0.00843 2.15065 D6 -2.13235 -0.00004 0.01951 -0.00600 0.01351 -2.11885 D7 -0.00102 -0.00009 0.01885 -0.00361 0.01524 0.01421 D8 -1.01434 -0.00005 0.02391 -0.00161 0.02230 -0.99203 D9 0.99427 0.00035 0.02474 0.00264 0.02738 1.02165 D10 3.12560 0.00029 0.02408 0.00504 0.02911 -3.12847 D11 -1.03196 -0.00014 -0.02022 0.00096 -0.01925 -1.05122 D12 1.02552 -0.00017 -0.02198 0.00360 -0.01837 1.00714 D13 3.13139 -0.00019 -0.02066 0.00082 -0.01984 3.11155 D14 3.11258 0.00020 -0.02078 0.00903 -0.01176 3.10082 D15 -1.11312 0.00018 -0.02254 0.01166 -0.01088 -1.12400 D16 0.99275 0.00016 -0.02123 0.00889 -0.01234 0.98040 D17 1.10131 -0.00018 -0.01975 0.00195 -0.01780 1.08350 D18 -3.12440 -0.00021 -0.02151 0.00459 -0.01692 -3.14132 D19 -1.01853 -0.00022 -0.02020 0.00181 -0.01839 -1.03692 D20 2.02672 0.00004 -0.02598 0.00310 -0.02287 2.00385 D21 -1.09697 -0.00006 -0.02517 -0.00073 -0.02590 -1.12287 D22 -0.08853 -0.00011 -0.02658 0.00179 -0.02479 -0.11332 D23 3.07097 -0.00022 -0.02577 -0.00205 -0.02782 3.04315 D24 -2.15581 0.00001 -0.02683 0.00318 -0.02365 -2.17946 D25 1.00369 -0.00009 -0.02602 -0.00065 -0.02668 0.97701 D26 0.01345 0.00008 0.00584 -0.00549 0.00035 0.01381 D27 -3.12564 -0.00018 0.00182 -0.00576 -0.00394 -3.12958 D28 3.13642 0.00019 0.00500 -0.00147 0.00353 3.13995 D29 -0.00267 -0.00007 0.00098 -0.00174 -0.00077 -0.00343 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.054825 0.001800 NO RMS Displacement 0.016298 0.001200 NO Predicted change in Energy=-4.195759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832572 2.178016 -0.508222 2 6 0 -1.628432 1.654449 -0.604609 3 1 0 -2.977952 3.241549 -0.507170 4 1 0 -3.720910 1.582297 -0.427119 5 1 0 -0.780058 2.312963 -0.682681 6 6 0 -1.278529 0.182674 -0.618180 7 1 0 -0.723923 -0.030652 -1.529280 8 1 0 -0.603825 -0.024697 0.208115 9 6 0 -2.482425 -0.779761 -0.525490 10 1 0 -3.018584 -0.603188 0.399677 11 1 0 -3.161117 -0.578289 -1.348785 12 6 0 -2.026600 -2.217799 -0.589327 13 6 0 -2.142898 -3.086434 0.392662 14 1 0 -1.565208 -2.518242 -1.514922 15 1 0 -2.595858 -2.823595 1.331037 16 1 0 -1.792128 -4.096627 0.299929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316574 0.000000 3 H 1.073423 2.085566 0.000000 4 H 1.072662 2.101231 1.819756 0.000000 5 H 2.064331 1.076789 2.392450 3.041019 0.000000 6 C 2.531507 1.512857 3.501011 2.821466 2.188782 7 H 3.219810 2.124316 4.102762 3.577471 2.492472 8 H 3.214405 2.128349 4.100790 3.564010 2.507834 9 C 2.978481 2.580880 4.051767 2.668865 3.533794 10 H 2.931549 2.835144 3.950447 2.439918 3.832289 11 H 2.900294 2.808565 3.915741 2.414739 3.804271 12 C 4.469828 3.892695 5.542229 4.163860 4.700041 13 C 5.385321 4.871878 6.445959 4.995920 5.671612 14 H 4.967343 4.271301 6.015530 4.758654 4.964839 15 H 5.334325 4.973481 6.349092 4.875320 5.808306 16 H 6.411457 5.824075 7.477059 6.041438 6.562975 6 7 8 9 10 6 C 0.000000 7 H 1.087750 0.000000 8 H 1.086734 1.741551 0.000000 9 C 1.544097 2.158955 2.153470 0.000000 10 H 2.163655 3.051908 2.490463 1.083780 0.000000 11 H 2.158005 2.504476 3.044691 1.085831 1.754439 12 C 2.514501 2.713686 2.733111 1.509902 2.137552 13 C 3.529307 3.878808 3.431768 2.505798 2.633132 14 H 2.860293 2.626036 3.179760 2.200586 3.073340 15 H 3.817389 4.414305 3.614274 2.763479 2.444654 16 H 4.406713 4.584672 4.242771 3.487037 3.703816 11 12 13 14 15 11 H 0.000000 12 C 2.133518 0.000000 13 C 3.218727 1.316189 0.000000 14 H 2.517528 1.076975 2.072545 0.000000 15 H 3.541520 2.092568 1.074619 3.042197 0.000000 16 H 4.119598 2.091828 1.073372 2.415879 1.824768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536730 -0.728083 -0.003246 2 6 0 1.999346 0.460643 -0.180776 3 1 0 3.595306 -0.879311 -0.096972 4 1 0 1.957755 -1.597372 0.241149 5 1 0 2.641235 1.290042 -0.424806 6 6 0 0.532237 0.816103 -0.080893 7 1 0 0.419093 1.605126 0.659270 8 1 0 0.208002 1.235648 -1.029495 9 6 0 -0.404155 -0.355517 0.286138 10 1 0 -0.329663 -1.130360 -0.467950 11 1 0 -0.086043 -0.779666 1.233731 12 6 0 -1.834227 0.115317 0.400211 13 6 0 -2.814063 -0.261074 -0.393897 14 1 0 -2.029702 0.819806 1.191008 15 1 0 -2.657677 -0.960630 -1.194503 16 1 0 -3.813517 0.112386 -0.276654 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5481509 1.5416698 1.4512778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3486566329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690968795 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 0.000111624 -0.000033779 -0.000074954 2 6 -0.000332170 0.000165816 -0.000055861 3 1 0.000015749 -0.000001306 0.000039830 4 1 0.000025058 -0.000026484 0.000006329 5 1 0.000055558 -0.000014804 0.000071440 6 6 0.000014057 -0.000195484 -0.000131584 7 1 0.000042039 0.000018090 0.000045475 8 1 -0.000086555 -0.000034182 -0.000076876 9 6 0.000327235 0.000100536 0.000111776 10 1 -0.000045605 -0.000115946 0.000039044 11 1 0.000022545 0.000087536 -0.000048281 12 6 -0.000126907 -0.000173989 0.000199639 13 6 0.000078813 0.000158198 -0.000058207 14 1 -0.000069839 0.000061456 -0.000022798 15 1 -0.000063571 -0.000009497 -0.000039290 16 1 0.000031970 0.000013838 -0.000005682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332170 RMS 0.000106109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188421 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 2.9237D-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=-8.14413009D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92555 0.04656 0.03577 -0.00788 Iteration 1 RMS(Cart)= 0.00625210 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 2.48796 -0.00017 -0.00011 -0.00032 -0.00043 2.48753 R2 2.02848 0.00000 0.00002 -0.00002 0.00000 2.02848 R3 2.02704 -0.00001 0.00006 -0.00006 0.00000 2.02704 R4 2.03484 0.00003 0.00005 0.00004 0.00009 2.03493 R5 2.85889 0.00012 -0.00025 0.00050 0.00025 2.85914 R6 2.05555 -0.00002 0.00001 0.00004 0.00005 2.05560 R7 2.05363 -0.00011 0.00010 -0.00033 -0.00023 2.05340 R8 2.91792 -0.00019 0.00011 -0.00083 -0.00073 2.91719 R9 2.04805 0.00004 0.00012 0.00000 0.00012 2.04816 R10 2.05192 0.00004 0.00003 0.00015 0.00018 2.05210 R11 2.85330 -0.00010 -0.00036 0.00009 -0.00027 2.85304 R12 2.48724 -0.00019 -0.00016 -0.00027 -0.00042 2.48682 R13 2.03519 -0.00003 0.00004 -0.00009 -0.00005 2.03514 R14 2.03074 -0.00001 0.00005 -0.00008 -0.00003 2.03071 R15 2.02838 0.00000 0.00003 -0.00004 -0.00001 2.02837 A1 2.11525 0.00001 0.00025 -0.00026 -0.00001 2.11524 A2 2.14375 -0.00004 0.00016 -0.00041 -0.00025 2.14350 A3 2.02418 0.00003 -0.00041 0.00068 0.00027 2.02445 A4 2.07453 0.00004 -0.00003 0.00038 0.00034 2.07488 A5 2.21313 0.00001 0.00013 -0.00001 0.00012 2.21325 A6 1.99552 -0.00005 -0.00010 -0.00037 -0.00047 1.99506 A7 1.89255 0.00003 0.00037 -0.00008 0.00029 1.89284 A8 1.89907 0.00009 -0.00003 0.00008 0.00005 1.89912 A9 2.01032 -0.00015 0.00024 -0.00105 -0.00081 2.00951 A10 1.85760 -0.00003 -0.00051 0.00071 0.00020 1.85780 A11 1.90241 0.00012 0.00011 0.00101 0.00112 1.90353 A12 1.89598 -0.00005 -0.00025 -0.00052 -0.00077 1.89521 A13 1.91284 0.00007 -0.00010 0.00078 0.00068 1.91352 A14 1.90304 -0.00013 -0.00009 -0.00068 -0.00077 1.90227 A15 1.93448 0.00014 -0.00011 0.00084 0.00073 1.93521 A16 1.88368 0.00003 -0.00010 0.00015 0.00004 1.88372 A17 1.91836 -0.00014 0.00008 -0.00092 -0.00084 1.91752 A18 1.91065 0.00003 0.00032 -0.00019 0.00013 1.91078 A19 2.17771 0.00000 0.00025 -0.00016 0.00009 2.17780 A20 2.01680 -0.00007 -0.00031 -0.00017 -0.00049 2.01631 A21 2.08859 0.00008 0.00007 0.00033 0.00040 2.08898 A22 2.12624 -0.00001 0.00019 -0.00025 -0.00006 2.12618 A23 2.12678 -0.00001 0.00022 -0.00035 -0.00013 2.12665 A24 2.03016 0.00002 -0.00041 0.00060 0.00019 2.03035 D1 0.00075 -0.00002 0.00002 -0.00020 -0.00018 0.00057 D2 3.14120 -0.00005 -0.00001 -0.00177 -0.00178 3.13942 D3 -3.14128 0.00002 -0.00011 0.00087 0.00076 -3.14052 D4 -0.00083 -0.00001 -0.00014 -0.00071 -0.00085 -0.00167 D5 2.15065 0.00001 -0.00090 -0.00916 -0.01006 2.14060 D6 -2.11885 0.00003 -0.00132 -0.00832 -0.00964 -2.12849 D7 0.01421 -0.00007 -0.00150 -0.00968 -0.01118 0.00303 D8 -0.99203 -0.00003 -0.00093 -0.01067 -0.01160 -1.00364 D9 1.02165 0.00000 -0.00135 -0.00984 -0.01119 1.01046 D10 -3.12847 -0.00010 -0.00153 -0.01120 -0.01273 -3.14120 D11 -1.05122 0.00000 -0.00085 0.00119 0.00035 -1.05087 D12 1.00714 0.00000 -0.00108 0.00143 0.00034 1.00748 D13 3.11155 0.00004 -0.00082 0.00128 0.00046 3.11201 D14 3.10082 -0.00002 -0.00159 0.00126 -0.00033 3.10049 D15 -1.12400 -0.00003 -0.00183 0.00149 -0.00034 -1.12434 D16 0.98040 0.00002 -0.00156 0.00135 -0.00021 0.98019 D17 1.08350 -0.00002 -0.00091 0.00016 -0.00075 1.08276 D18 -3.14132 -0.00003 -0.00115 0.00039 -0.00075 3.14111 D19 -1.03692 0.00001 -0.00088 0.00025 -0.00063 -1.03755 D20 2.00385 0.00003 0.00085 -0.00606 -0.00522 1.99863 D21 -1.12287 0.00004 0.00087 -0.00574 -0.00487 -1.12774 D22 -0.11332 -0.00005 0.00099 -0.00698 -0.00599 -0.11932 D23 3.04315 -0.00004 0.00101 -0.00666 -0.00565 3.03750 D24 -2.17946 -0.00002 0.00087 -0.00649 -0.00562 -2.18508 D25 0.97701 -0.00001 0.00089 -0.00617 -0.00528 0.97174 D26 0.01381 0.00007 0.00040 0.00176 0.00217 0.01597 D27 -3.12958 0.00003 0.00018 0.00062 0.00080 -3.12878 D28 3.13995 0.00006 0.00038 0.00142 0.00180 -3.14143 D29 -0.00343 0.00002 0.00016 0.00028 0.00044 -0.00300 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.029278 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 -2.832767 2.177490 -0.513231 2 6 0 -1.628257 1.653948 -0.601706 3 1 0 -2.977648 3.241076 -0.507541 4 1 0 -3.721857 1.581558 -0.442612 5 1 0 -0.778663 2.312191 -0.668655 6 6 0 -1.278551 0.182021 -0.618222 7 1 0 -0.725313 -0.030196 -1.530444 8 1 0 -0.603037 -0.026907 0.206855 9 6 0 -2.482803 -0.779171 -0.523699 10 1 0 -3.017107 -0.603604 0.402805 11 1 0 -3.162823 -0.575588 -1.345502 12 6 0 -2.029528 -2.217762 -0.589870 13 6 0 -2.139819 -3.085507 0.393299 14 1 0 -1.575100 -2.518896 -1.518652 15 1 0 -2.587313 -2.821985 1.334085 16 1 0 -1.790435 -4.096006 0.298728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316346 0.000000 3 H 1.073424 2.085353 0.000000 4 H 1.072662 2.100883 1.819908 0.000000 5 H 2.064375 1.076837 2.392555 3.040939 0.000000 6 C 2.531503 1.512989 3.501000 2.821221 2.188620 7 H 3.217135 2.124665 4.101288 3.572170 2.496458 8 H 3.217076 2.128408 4.102298 3.568753 2.503745 9 C 2.977318 2.580000 4.050620 2.667371 3.532934 10 H 2.933869 2.834517 3.951184 2.446699 3.828906 11 H 2.895004 2.806947 3.911955 2.404372 3.805471 12 C 4.468702 3.892466 5.541175 4.161789 4.700143 13 C 5.385268 4.869719 6.445086 4.998308 5.667066 14 H 4.964739 4.272732 6.013881 4.751857 4.969528 15 H 5.335502 4.970016 6.348596 4.882114 5.800168 16 H 6.411122 5.822289 7.476117 6.042740 6.559307 6 7 8 9 10 6 C 0.000000 7 H 1.087776 0.000000 8 H 1.086610 1.741600 0.000000 9 C 1.543712 2.159461 2.152470 0.000000 10 H 2.163858 3.052633 2.489720 1.083842 0.000000 11 H 2.157172 2.504618 3.043578 1.085925 1.754592 12 C 2.514702 2.714977 2.733037 1.509762 2.136872 13 C 3.527279 3.877698 3.428045 2.505536 2.632407 14 H 2.862458 2.629811 3.183126 2.200114 3.072413 15 H 3.814239 4.412104 3.608388 2.763219 2.444017 16 H 4.405035 4.583794 4.239802 3.486711 3.703030 11 12 13 14 15 11 H 0.000000 12 C 2.133559 0.000000 13 C 3.220196 1.315967 0.000000 14 H 2.515411 1.076950 2.072562 0.000000 15 H 3.543684 2.092323 1.074604 3.042129 0.000000 16 H 4.120714 2.091548 1.073369 2.415887 1.824859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536970 -0.726380 -0.003669 2 6 0 1.998349 0.461491 -0.181475 3 1 0 3.595009 -0.877634 -0.103243 4 1 0 1.959339 -1.595092 0.245904 5 1 0 2.638331 1.290604 -0.431622 6 6 0 0.531429 0.816692 -0.076054 7 1 0 0.419674 1.600186 0.670207 8 1 0 0.205373 1.243028 -1.020853 9 6 0 -0.403607 -0.358153 0.282408 10 1 0 -0.330448 -1.126981 -0.478029 11 1 0 -0.083145 -0.789668 1.225982 12 6 0 -1.833921 0.109914 0.402813 13 6 0 -2.813380 -0.256403 -0.396087 14 1 0 -2.029365 0.803753 1.202944 15 1 0 -2.656905 -0.946488 -1.204834 16 1 0 -3.812903 0.115331 -0.274073 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5527587 1.5419841 1.4521610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3763586529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970355 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 -0.000119943 0.000058917 0.000005791 2 6 0.000131570 0.000026787 0.000073530 3 1 -0.000010812 -0.000009046 -0.000029257 4 1 0.000004769 0.000021276 0.000020302 5 1 -0.000004959 0.000008145 -0.000006420 6 6 -0.000005399 -0.000088683 0.000021557 7 1 -0.000008246 -0.000032402 0.000049183 8 1 0.000016251 0.000035532 -0.000050212 9 6 -0.000024977 -0.000031412 -0.000058037 10 1 0.000018296 0.000062144 -0.000002877 11 1 -0.000010287 -0.000044181 0.000026671 12 6 0.000018371 0.000046934 -0.000153304 13 6 -0.000043254 -0.000059286 0.000066122 14 1 0.000013524 0.000001741 0.000007902 15 1 0.000009990 -0.000000092 0.000011185 16 1 0.000015106 0.000003625 0.000017864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153304 RMS 0.000047463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000143368 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 9.2066D-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=-1.67496046D-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 2.48753 0.00014 0.00008 0.00013 0.00021 2.48775 R2 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02846 R3 2.02704 -0.00001 -0.00001 -0.00002 -0.00003 2.02701 R4 2.03493 0.00000 -0.00002 0.00003 0.00001 2.03493 R5 2.85914 0.00010 -0.00004 0.00036 0.00032 2.85946 R6 2.05560 -0.00004 0.00000 -0.00009 -0.00010 2.05550 R7 2.05340 -0.00003 0.00004 -0.00015 -0.00011 2.05329 R8 2.91719 0.00001 0.00014 -0.00017 -0.00003 2.91716 R9 2.04816 0.00000 -0.00003 0.00003 0.00000 2.04816 R10 2.05210 -0.00002 -0.00003 -0.00001 -0.00005 2.05205 R11 2.85304 0.00001 0.00005 -0.00003 0.00003 2.85306 R12 2.48682 0.00011 0.00008 0.00008 0.00016 2.48698 R13 2.03514 0.00000 0.00001 -0.00002 -0.00001 2.03513 R14 2.03071 0.00001 0.00000 0.00001 0.00001 2.03072 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A1 2.11524 0.00000 -0.00001 0.00002 0.00001 2.11525 A2 2.14350 0.00001 0.00005 0.00000 0.00004 2.14354 A3 2.02445 -0.00002 -0.00004 -0.00002 -0.00006 2.02439 A4 2.07488 -0.00002 -0.00008 0.00002 -0.00005 2.07482 A5 2.21325 0.00003 -0.00002 0.00008 0.00006 2.21331 A6 1.99506 0.00000 0.00009 -0.00010 0.00000 1.99505 A7 1.89284 0.00002 -0.00007 0.00032 0.00025 1.89309 A8 1.89912 -0.00005 -0.00003 -0.00018 -0.00021 1.89892 A9 2.00951 0.00006 0.00018 0.00000 0.00018 2.00969 A10 1.85780 -0.00001 -0.00003 -0.00032 -0.00035 1.85745 A11 1.90353 -0.00005 -0.00022 0.00006 -0.00016 1.90337 A12 1.89521 0.00004 0.00016 0.00008 0.00024 1.89545 A13 1.91352 -0.00005 -0.00014 -0.00023 -0.00037 1.91315 A14 1.90227 0.00006 0.00017 0.00016 0.00033 1.90261 A15 1.93521 -0.00003 -0.00014 0.00007 -0.00007 1.93514 A16 1.88372 -0.00001 0.00000 -0.00004 -0.00004 1.88368 A17 1.91752 0.00006 0.00016 0.00005 0.00021 1.91773 A18 1.91078 -0.00002 -0.00005 -0.00001 -0.00006 1.91073 A19 2.17780 -0.00005 -0.00002 -0.00018 -0.00020 2.17760 A20 2.01631 0.00003 0.00010 -0.00002 0.00008 2.01639 A21 2.08898 0.00002 -0.00008 0.00019 0.00011 2.08909 A22 2.12618 0.00000 0.00000 -0.00001 -0.00001 2.12617 A23 2.12665 0.00001 0.00002 0.00003 0.00005 2.12670 A24 2.03035 -0.00001 -0.00002 -0.00001 -0.00003 2.03031 D1 0.00057 0.00002 0.00005 0.00021 0.00026 0.00083 D2 3.13942 0.00003 0.00035 0.00082 0.00117 3.14059 D3 -3.14052 0.00001 -0.00009 0.00009 0.00001 -3.14051 D4 -0.00167 0.00003 0.00022 0.00071 0.00092 -0.00075 D5 2.14060 0.00000 0.00171 -0.00087 0.00084 2.14143 D6 -2.12849 -0.00003 0.00162 -0.00117 0.00045 -2.12804 D7 0.00303 0.00002 0.00193 -0.00120 0.00073 0.00376 D8 -1.00364 0.00002 0.00200 -0.00028 0.00172 -1.00192 D9 1.01046 -0.00001 0.00191 -0.00058 0.00133 1.01179 D10 -3.14120 0.00003 0.00222 -0.00061 0.00161 -3.13959 D11 -1.05087 0.00002 0.00009 0.00079 0.00088 -1.04999 D12 1.00748 0.00002 0.00011 0.00070 0.00081 1.00829 D13 3.11201 0.00001 0.00007 0.00084 0.00091 3.11292 D14 3.10049 -0.00001 0.00023 0.00032 0.00055 3.10104 D15 -1.12434 -0.00001 0.00025 0.00023 0.00048 -1.12386 D16 0.98019 -0.00002 0.00021 0.00037 0.00058 0.98077 D17 1.08276 0.00002 0.00030 0.00062 0.00092 1.08368 D18 3.14111 0.00001 0.00032 0.00053 0.00085 -3.14122 D19 -1.03755 0.00000 0.00029 0.00067 0.00095 -1.03659 D20 1.99863 -0.00003 0.00134 -0.00178 -0.00044 1.99819 D21 -1.12774 -0.00002 0.00124 -0.00081 0.00044 -1.12730 D22 -0.11932 0.00001 0.00150 -0.00157 -0.00007 -0.11939 D23 3.03750 0.00003 0.00140 -0.00059 0.00081 3.03831 D24 -2.18508 0.00000 0.00143 -0.00153 -0.00011 -2.18519 D25 0.97174 0.00002 0.00133 -0.00056 0.00077 0.97251 D26 0.01597 0.00000 -0.00049 0.00085 0.00036 0.01633 D27 -3.12878 0.00002 -0.00019 0.00126 0.00106 -3.12771 D28 -3.14143 -0.00002 -0.00039 -0.00017 -0.00056 3.14119 D29 -0.00300 0.00001 -0.00010 0.00024 0.00015 -0.00285 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004238 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-2.378033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832728 2.177757 -0.512129 2 6 0 -1.628275 1.653939 -0.601405 3 1 0 -2.977474 3.241355 -0.507137 4 1 0 -3.721855 1.582045 -0.440369 5 1 0 -0.778675 2.312065 -0.669484 6 6 0 -1.278762 0.181798 -0.618531 7 1 0 -0.725311 -0.030322 -1.530584 8 1 0 -0.603244 -0.027332 0.206416 9 6 0 -2.482997 -0.779452 -0.524669 10 1 0 -3.017722 -0.603436 0.401507 11 1 0 -3.162680 -0.576315 -1.346828 12 6 0 -2.029460 -2.218006 -0.590166 13 6 0 -2.140043 -3.085279 0.393503 14 1 0 -1.573908 -2.519256 -1.518351 15 1 0 -2.588211 -2.821363 1.333863 16 1 0 -1.789674 -4.095534 0.300000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316458 0.000000 3 H 1.073414 2.085453 0.000000 4 H 1.072647 2.100995 1.819855 0.000000 5 H 2.064445 1.076840 2.392625 3.041009 0.000000 6 C 2.531794 1.513159 3.501274 2.821548 2.188772 7 H 3.217774 2.124960 4.101653 3.573174 2.496221 8 H 3.217036 2.128365 4.102493 3.568496 2.504148 9 C 2.977844 2.580278 4.051137 2.668060 3.533153 10 H 2.933255 2.834102 3.950908 2.445585 3.828903 11 H 2.896637 2.807862 3.913310 2.406837 3.805919 12 C 4.469235 3.892690 5.541683 4.162574 4.700245 13 C 5.385120 4.869490 6.445055 4.998138 5.666974 14 H 4.965787 4.273091 6.014748 4.753566 4.969370 15 H 5.334667 4.969413 6.348020 4.880886 5.799992 16 H 6.411060 5.821943 7.476114 6.042878 6.558914 6 7 8 9 10 6 C 0.000000 7 H 1.087725 0.000000 8 H 1.086553 1.741286 0.000000 9 C 1.543695 2.159288 2.152590 0.000000 10 H 2.163573 3.052308 2.489912 1.083842 0.000000 11 H 2.157383 2.504525 3.043791 1.085900 1.754544 12 C 2.514640 2.714987 2.732707 1.509776 2.137034 13 C 3.527011 3.877672 3.427505 2.505493 2.632476 14 H 2.862252 2.629651 3.182248 2.200174 3.072592 15 H 3.813853 4.411957 3.608025 2.763080 2.443966 16 H 4.404577 4.583651 4.238708 3.486714 3.703128 11 12 13 14 15 11 H 0.000000 12 C 2.133512 0.000000 13 C 3.220161 1.316053 0.000000 14 H 2.515678 1.076943 2.072698 0.000000 15 H 3.543495 2.092398 1.074608 3.042237 0.000000 16 H 4.120933 2.091651 1.073367 2.416115 1.824841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537164 -0.726460 -0.003862 2 6 0 1.998331 0.461410 -0.181873 3 1 0 3.595318 -0.877416 -0.102546 4 1 0 1.959624 -1.595354 0.245219 5 1 0 2.638326 1.290673 -0.431501 6 6 0 0.531246 0.816599 -0.076269 7 1 0 0.419419 1.600839 0.669122 8 1 0 0.205109 1.242210 -1.021302 9 6 0 -0.403754 -0.357810 0.283637 10 1 0 -0.329955 -1.127558 -0.475808 11 1 0 -0.083803 -0.788131 1.227900 12 6 0 -1.834161 0.110344 0.402757 13 6 0 -2.813079 -0.257083 -0.396438 14 1 0 -2.029966 0.805728 1.201449 15 1 0 -2.655999 -0.948338 -1.204074 16 1 0 -3.812553 0.115348 -0.276173 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480654 1.5419443 1.4521385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3687100596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970545 A.U. after 8 cycles Convg = 0.4175D-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 0.000017612 -0.000016199 -0.000007506 2 6 0.000002091 0.000001779 -0.000039998 3 1 0.000000872 -0.000000729 0.000011558 4 1 -0.000001336 0.000001360 0.000000727 5 1 -0.000004159 -0.000000625 0.000007038 6 6 -0.000005254 -0.000008387 0.000026835 7 1 -0.000004677 0.000019504 -0.000003855 8 1 0.000009053 -0.000002088 0.000009131 9 6 -0.000048742 -0.000010525 -0.000011607 10 1 -0.000001646 0.000006724 -0.000000699 11 1 -0.000000327 0.000006314 0.000007683 12 6 0.000051491 0.000009170 0.000010218 13 6 0.000009475 0.000008247 -0.000007988 14 1 -0.000009524 -0.000008047 0.000000443 15 1 -0.000000460 0.000000209 -0.000000636 16 1 -0.000014470 -0.000006705 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051491 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=-1.39207368D-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 2.48775 -0.00002 -0.00003 0.00002 -0.00001 2.48774 R2 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 R3 2.02701 0.00000 0.00000 -0.00001 0.00000 2.02701 R4 2.03493 0.00000 -0.00001 0.00000 -0.00001 2.03493 R5 2.85946 -0.00002 -0.00010 0.00008 -0.00002 2.85944 R6 2.05550 0.00000 0.00003 -0.00004 -0.00001 2.05549 R7 2.05329 0.00001 0.00004 -0.00002 0.00002 2.05331 R8 2.91716 0.00001 0.00005 -0.00003 0.00002 2.91718 R9 2.04816 0.00000 -0.00001 0.00001 0.00000 2.04817 R10 2.05205 0.00000 0.00000 -0.00002 -0.00001 2.05204 R11 2.85306 0.00001 0.00001 0.00001 0.00002 2.85309 R12 2.48698 -0.00001 -0.00002 0.00002 0.00000 2.48698 R13 2.03513 0.00000 0.00001 -0.00001 0.00000 2.03512 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A1 2.11525 0.00000 -0.00001 0.00001 0.00000 2.11525 A2 2.14354 0.00000 0.00000 0.00002 0.00002 2.14356 A3 2.02439 0.00000 0.00001 -0.00003 -0.00001 2.02438 A4 2.07482 0.00000 -0.00001 0.00001 0.00000 2.07482 A5 2.21331 -0.00001 -0.00002 -0.00001 -0.00003 2.21328 A6 1.99505 0.00001 0.00003 0.00000 0.00003 1.99508 A7 1.89309 -0.00002 -0.00010 -0.00004 -0.00014 1.89295 A8 1.89892 0.00000 0.00005 -0.00002 0.00003 1.89894 A9 2.00969 0.00001 0.00001 0.00003 0.00003 2.00972 A10 1.85745 0.00000 0.00010 -0.00009 0.00000 1.85745 A11 1.90337 0.00001 -0.00002 0.00002 0.00000 1.90337 A12 1.89545 0.00000 -0.00002 0.00009 0.00007 1.89552 A13 1.91315 0.00000 0.00006 -0.00012 -0.00006 1.91309 A14 1.90261 0.00001 -0.00004 0.00008 0.00005 1.90266 A15 1.93514 -0.00003 -0.00002 -0.00009 -0.00011 1.93503 A16 1.88368 -0.00001 0.00002 -0.00004 -0.00002 1.88366 A17 1.91773 0.00001 -0.00001 0.00008 0.00007 1.91780 A18 1.91073 0.00001 -0.00001 0.00008 0.00008 1.91081 A19 2.17760 -0.00001 0.00005 -0.00009 -0.00004 2.17756 A20 2.01639 0.00001 0.00001 0.00004 0.00005 2.01644 A21 2.08909 0.00000 -0.00006 0.00005 -0.00001 2.08908 A22 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12616 A23 2.12670 0.00001 -0.00001 0.00005 0.00003 2.12673 A24 2.03031 0.00000 0.00001 -0.00003 -0.00002 2.03029 D1 0.00083 -0.00001 -0.00005 0.00004 -0.00001 0.00082 D2 3.14059 -0.00001 -0.00025 -0.00013 -0.00038 3.14022 D3 -3.14051 0.00000 0.00001 0.00020 0.00021 -3.14030 D4 -0.00075 0.00000 -0.00018 0.00002 -0.00016 -0.00091 D5 2.14143 0.00001 0.00028 -0.00003 0.00025 2.14168 D6 -2.12804 0.00000 0.00037 -0.00017 0.00020 -2.12785 D7 0.00376 0.00000 0.00039 -0.00005 0.00034 0.00410 D8 -1.00192 0.00000 0.00010 -0.00020 -0.00010 -1.00202 D9 1.01179 -0.00001 0.00018 -0.00034 -0.00016 1.01164 D10 -3.13959 0.00000 0.00020 -0.00022 -0.00002 -3.13960 D11 -1.04999 -0.00001 -0.00014 -0.00001 -0.00015 -1.05014 D12 1.00829 -0.00001 -0.00011 -0.00007 -0.00018 1.00811 D13 3.11292 -0.00001 -0.00015 0.00003 -0.00012 3.11280 D14 3.10104 0.00001 0.00001 0.00000 0.00001 3.10105 D15 -1.12386 0.00001 0.00004 -0.00006 -0.00002 -1.12388 D16 0.98077 0.00001 -0.00001 0.00004 0.00004 0.98081 D17 1.08368 0.00000 -0.00009 0.00006 -0.00003 1.08364 D18 -3.14122 0.00000 -0.00005 -0.00001 -0.00006 -3.14129 D19 -1.03659 0.00000 -0.00010 0.00010 -0.00001 -1.03660 D20 1.99819 0.00000 0.00057 -0.00046 0.00012 1.99830 D21 -1.12730 -0.00001 0.00030 -0.00081 -0.00051 -1.12781 D22 -0.11939 0.00001 0.00052 -0.00030 0.00021 -0.11917 D23 3.03831 0.00000 0.00024 -0.00066 -0.00042 3.03790 D24 -2.18519 0.00000 0.00051 -0.00035 0.00016 -2.18504 D25 0.97251 -0.00001 0.00024 -0.00071 -0.00047 0.97203 D26 0.01633 -0.00001 -0.00027 -0.00005 -0.00032 0.01601 D27 -3.12771 -0.00002 -0.00036 -0.00028 -0.00064 -3.12836 D28 3.14119 0.00001 0.00001 0.00032 0.00033 3.14152 D29 -0.00285 -0.00001 -0.00007 0.00009 0.00001 -0.00284 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.905134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0726 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5132 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0838 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1948 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.816 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.9892 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.8785 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.8134 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.308 -DE/DX = 0.0 ! ! A7 A(2,6,7) 108.4661 -DE/DX = 0.0 ! ! A8 A(2,6,8) 108.7999 -DE/DX = 0.0 ! ! A9 A(2,6,9) 115.1467 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4241 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0551 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6012 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6152 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0113 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.8756 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9268 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8779 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4767 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.767 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5305 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6961 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8207 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8508 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3284 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0476 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.9428 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9382 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.0429 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 122.6951 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -121.9278 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 0.2156 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -57.4056 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 57.9715 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -179.885 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -60.1602 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 57.7708 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 178.3573 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.6766 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.3924 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.194 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.0901 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9789 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.3924 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 114.4877 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -64.5895 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -6.8405 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 174.0824 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -125.2022 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 55.7206 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 0.9357 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -179.2047 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 179.9771 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -0.1634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832728 2.177757 -0.512129 2 6 0 -1.628275 1.653939 -0.601405 3 1 0 -2.977474 3.241355 -0.507137 4 1 0 -3.721855 1.582045 -0.440369 5 1 0 -0.778675 2.312065 -0.669484 6 6 0 -1.278762 0.181798 -0.618531 7 1 0 -0.725311 -0.030322 -1.530584 8 1 0 -0.603244 -0.027332 0.206416 9 6 0 -2.482997 -0.779452 -0.524669 10 1 0 -3.017722 -0.603436 0.401507 11 1 0 -3.162680 -0.576315 -1.346828 12 6 0 -2.029460 -2.218006 -0.590166 13 6 0 -2.140043 -3.085279 0.393503 14 1 0 -1.573908 -2.519256 -1.518351 15 1 0 -2.588211 -2.821363 1.333863 16 1 0 -1.789674 -4.095534 0.300000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316458 0.000000 3 H 1.073414 2.085453 0.000000 4 H 1.072647 2.100995 1.819855 0.000000 5 H 2.064445 1.076840 2.392625 3.041009 0.000000 6 C 2.531794 1.513159 3.501274 2.821548 2.188772 7 H 3.217774 2.124960 4.101653 3.573174 2.496221 8 H 3.217036 2.128365 4.102493 3.568496 2.504148 9 C 2.977844 2.580278 4.051137 2.668060 3.533153 10 H 2.933255 2.834102 3.950908 2.445585 3.828903 11 H 2.896637 2.807862 3.913310 2.406837 3.805919 12 C 4.469235 3.892690 5.541683 4.162574 4.700245 13 C 5.385120 4.869490 6.445055 4.998138 5.666974 14 H 4.965787 4.273091 6.014748 4.753566 4.969370 15 H 5.334667 4.969413 6.348020 4.880886 5.799992 16 H 6.411060 5.821943 7.476114 6.042878 6.558914 6 7 8 9 10 6 C 0.000000 7 H 1.087725 0.000000 8 H 1.086553 1.741286 0.000000 9 C 1.543695 2.159288 2.152590 0.000000 10 H 2.163573 3.052308 2.489912 1.083842 0.000000 11 H 2.157383 2.504525 3.043791 1.085900 1.754544 12 C 2.514640 2.714987 2.732707 1.509776 2.137034 13 C 3.527011 3.877672 3.427505 2.505493 2.632476 14 H 2.862252 2.629651 3.182248 2.200174 3.072592 15 H 3.813853 4.411957 3.608025 2.763080 2.443966 16 H 4.404577 4.583651 4.238708 3.486714 3.703128 11 12 13 14 15 11 H 0.000000 12 C 2.133512 0.000000 13 C 3.220161 1.316053 0.000000 14 H 2.515678 1.076943 2.072698 0.000000 15 H 3.543495 2.092398 1.074608 3.042237 0.000000 16 H 4.120933 2.091651 1.073367 2.416115 1.824841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537164 -0.726460 -0.003862 2 6 0 1.998331 0.461410 -0.181873 3 1 0 3.595318 -0.877416 -0.102546 4 1 0 1.959624 -1.595354 0.245219 5 1 0 2.638326 1.290673 -0.431501 6 6 0 0.531246 0.816599 -0.076269 7 1 0 0.419419 1.600839 0.669122 8 1 0 0.205109 1.242210 -1.021302 9 6 0 -0.403754 -0.357810 0.283637 10 1 0 -0.329955 -1.127558 -0.475808 11 1 0 -0.083803 -0.788131 1.227900 12 6 0 -1.834161 0.110344 0.402757 13 6 0 -2.813079 -0.257083 -0.396438 14 1 0 -2.029966 0.805728 1.201449 15 1 0 -2.655999 -0.948338 -1.204074 16 1 0 -3.812553 0.115348 -0.276173 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5480654 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 5.208904 0.546099 0.397240 0.398955 -0.044311 -0.070843 2 C 0.546099 5.243182 -0.051177 -0.051095 0.403689 0.270232 3 H 0.397240 -0.051177 0.465267 -0.022202 -0.002687 0.002538 4 H 0.398955 -0.051095 -0.022202 0.464364 0.002226 -0.002890 5 H -0.044311 0.403689 -0.002687 0.002226 0.461668 -0.041555 6 C -0.070843 0.270232 0.002538 -0.002890 -0.041555 5.454833 7 H 0.001085 -0.048967 -0.000052 0.000055 -0.000779 0.384064 8 H 0.000891 -0.046846 -0.000050 0.000057 -0.000703 0.381403 9 C -0.005000 -0.065714 0.000052 0.000925 0.002252 0.243080 10 H 0.000923 -0.000166 -0.000016 0.000386 -0.000008 -0.042660 11 H 0.000795 0.000399 -0.000017 0.000507 -0.000012 -0.049091 12 C -0.000019 0.003910 0.000000 0.000034 -0.000037 -0.087214 13 C 0.000000 -0.000027 0.000000 -0.000001 0.000000 0.000863 14 H 0.000000 -0.000039 0.000000 0.000000 0.000000 -0.000212 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000070 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001085 0.000891 -0.005000 0.000923 0.000795 -0.000019 2 C -0.048967 -0.046846 -0.065714 -0.000166 0.000399 0.003910 3 H -0.000052 -0.000050 0.000052 -0.000016 -0.000017 0.000000 4 H 0.000055 0.000057 0.000925 0.000386 0.000507 0.000034 5 H -0.000779 -0.000703 0.002252 -0.000008 -0.000012 -0.000037 6 C 0.384064 0.381403 0.243080 -0.042660 -0.049091 -0.087214 7 H 0.515681 -0.027958 -0.044984 0.003087 -0.001965 -0.000281 8 H -0.027958 0.503683 -0.043927 -0.002019 0.003379 0.000279 9 C -0.044984 -0.043927 5.442610 0.391872 0.385750 0.281977 10 H 0.003087 -0.002019 0.391872 0.492997 -0.024286 -0.048445 11 H -0.001965 0.003379 0.385750 -0.024286 0.505950 -0.046805 12 C -0.000281 0.000279 0.281977 -0.048445 -0.046805 5.262769 13 C 0.000221 0.000936 -0.080881 0.001749 0.001046 0.545348 14 H 0.001523 0.000202 -0.040232 0.002180 -0.000628 0.398014 15 H 0.000004 0.000070 -0.001941 0.002215 0.000060 -0.054686 16 H 0.000000 -0.000011 0.002644 0.000056 -0.000061 -0.051236 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000027 -0.000039 -0.000002 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000863 -0.000212 0.000070 -0.000070 7 H 0.000221 0.001523 0.000004 0.000000 8 H 0.000936 0.000202 0.000070 -0.000011 9 C -0.080881 -0.040232 -0.001941 0.002644 10 H 0.001749 0.002180 0.002215 0.000056 11 H 0.001046 -0.000628 0.000060 -0.000061 12 C 0.545348 0.398014 -0.054686 -0.051236 13 C 5.195995 -0.041041 0.399758 0.395945 14 H -0.041041 0.459703 0.002308 -0.002104 15 H 0.399758 0.002308 0.468377 -0.021589 16 H 0.395945 -0.002104 -0.021589 0.466397 Mulliken atomic charges: 1 1 C -0.434719 2 C -0.203479 3 H 0.211103 4 H 0.208679 5 H 0.220257 6 C -0.442546 7 H 0.219268 8 H 0.230613 9 C -0.468484 10 H 0.222135 11 H 0.224979 12 C -0.203607 13 C -0.419911 14 H 0.220325 15 H 0.205358 16 H 0.210029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014937 2 C 0.016778 6 C 0.007334 9 C -0.021369 12 C 0.016718 13 C -0.004524 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= 2.153687100596D+02 E-N=-9.689047184215D+02 KE= 2.312796858187D+02 1|1|UNPC-CHWS-109|FOpt|RHF|3-21G|C6H10|LKB110|01-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||anti_opt4_321G||0,1|C,-2.8327275743,2.1777567 238,-0.5121289891|C,-1.6282747888,1.6539390825,-0.6014046129|H,-2.9774 741231,3.2413552338,-0.5071367912|H,-3.7218554839,1.5820445391,-0.4403 694|H,-0.7786746043,2.3120652985,-0.6694841532|C,-1.2787622017,0.18179 82855,-0.618530556|H,-0.7253106574,-0.0303219712,-1.530583796|H,-0.603 2436414,-0.0273320366,0.2064162533|C,-2.4829973207,-0.7794523403,-0.52 46691685|H,-3.0177217676,-0.6034357846,0.4015067808|H,-3.1626801404,-0 .5763154282,-1.34682832|C,-2.0294601914,-2.2180061558,-0.5901661186|C, -2.1400433941,-3.0852786834,0.3935030637|H,-1.5739083306,-2.5192564653 ,-1.5183514251|H,-2.5882111678,-2.8213631095,1.3338630433|H,-1.7896738 924,-4.0955341483,0.3000004896||Version=EM64W-G09RevC.01|State=1-A|HF= -231.6909705|RMSD=4.175e-009|RMSF=1.450e-005|Dipole=0.1052615,0.007783 3,-0.0490763|Quadrupole=0.1439853,0.3613502,-0.5053354,-0.321149,-0.90 7942,-0.073089|PG=C01 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 13:19:51 2013.