Entering Link 1 = C:\G09W\l1.exe PID= 1500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Feb-2010 ****************************************** %chk=C:\Documents and Settings\ggz07\Desktop\3rd year comp lab\Module 3\gz_react _anti_2.chk %mem=250MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08431 0.87628 0.76319 H -0.71233 1.28756 1.52564 H 0.88012 1.33752 0.80824 C -0.63885 1.10652 -0.45173 H -1.55877 1.63899 -0.32878 C 0.3291 1.94479 -1.30729 H 0.66537 1.36235 -2.13951 H 1.16977 2.236 -0.71284 C -0.39686 3.20219 -1.82062 H -0.73313 3.78462 -0.9884 H -1.23753 2.91097 -2.41507 C 0.57109 4.04046 -2.67618 H 0.65426 5.0232 -2.2612 C 0.09771 4.12373 -3.94328 H -0.824 3.58513 -4.01579 H -0.06829 5.1503 -4.19526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 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) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 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) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 120.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 114.25 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -5.75 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -125.75 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -125.75 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 114.25 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -5.75 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 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) -122.14 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 117.86 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -2.14 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -122.14 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 117.86 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -2.14 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 120.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -120.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084306 0.876277 0.763191 2 1 0 -0.712332 1.287564 1.525638 3 1 0 0.880124 1.337520 0.808243 4 6 0 -0.638847 1.106516 -0.451733 5 1 0 -1.558766 1.638994 -0.328783 6 6 0 0.329103 1.944786 -1.307289 7 1 0 0.665372 1.362352 -2.139511 8 1 0 1.169775 2.236003 -0.712844 9 6 0 -0.396860 3.202191 -1.820622 10 1 0 -0.733128 3.784625 -0.988400 11 1 0 -1.237531 2.910974 -2.415067 12 6 0 0.571091 4.040461 -2.676178 13 1 0 0.654260 5.023199 -2.261199 14 6 0 0.097709 4.123733 -3.943278 15 1 0 -0.824001 3.585131 -4.015794 16 1 0 -0.068295 5.150305 -4.195259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.355200 1.987002 1.987002 0.000000 5 H 1.987002 2.068533 2.707748 1.070000 0.000000 6 C 2.366327 3.089013 2.268892 1.540000 2.148263 7 H 3.037098 3.916246 2.955671 2.148263 2.881329 8 H 2.366486 3.074519 1.790217 2.148263 2.819372 9 C 3.490509 3.868175 3.466788 2.514809 2.453405 10 H 3.456520 3.543464 3.437853 2.732978 2.391757 11 H 3.946041 4.294234 4.165326 2.732978 2.464489 12 C 4.719201 5.184677 4.420699 3.875582 3.976631 13 H 5.185497 5.492056 4.801741 4.504076 4.481580 14 C 5.721010 6.213619 5.563462 4.673007 4.688541 15 H 5.542900 5.999896 5.588124 4.345151 4.233365 16 H 6.546281 6.932836 6.361750 5.540013 5.431431 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 H 3.239182 3.662886 3.229802 2.148263 2.253648 14 C 3.427797 3.346796 3.892114 2.366327 3.088137 15 H 3.369923 3.267938 4.087146 2.268892 3.035320 16 H 4.332857 4.371836 4.706717 3.089013 3.548384 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.839727 1.070000 0.000000 14 C 2.364124 1.355200 1.987002 0.000000 15 H 1.785447 1.987002 2.707748 1.070000 0.000000 16 H 3.090437 1.987002 2.068533 1.070000 1.747303 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 -2.882370 -0.228889 0.050111 2 1 0 -3.248368 -0.076798 1.043999 3 1 0 -2.552483 -1.241062 -0.057500 4 6 0 -1.845041 0.611503 -0.182823 5 1 0 -1.665023 1.205949 0.688457 6 6 0 -0.584396 -0.208609 -0.514167 7 1 0 -0.295423 -0.024608 -1.527842 8 1 0 -0.792717 -1.250298 -0.386155 9 6 0 0.560171 0.205707 0.429183 10 1 0 0.271198 0.021706 1.442858 11 1 0 0.768492 1.247396 0.301171 12 6 0 1.820816 -0.614405 0.097839 13 1 0 2.137412 -1.149360 0.968752 14 6 0 2.809977 0.220217 -0.304077 15 1 0 2.454735 1.229353 -0.285413 16 1 0 3.647234 0.124579 0.355281 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5968484 1.4740936 1.4492242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8627070772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.483326164 A.U. after 13 cycles Convg = 0.9367D-08 -V/T = 1.9998 ********************************************************************** 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 -- -11.18378 -11.17734 -11.17645 -11.17165 -11.16590 Alpha occ. eigenvalues -- -11.16251 -1.12231 -1.08047 -0.98179 -0.85711 Alpha occ. eigenvalues -- -0.77627 -0.75625 -0.66695 -0.62971 -0.60514 Alpha occ. eigenvalues -- -0.57844 -0.54373 -0.52146 -0.50742 -0.47854 Alpha occ. eigenvalues -- -0.44107 -0.35524 -0.34972 Alpha virt. eigenvalues -- 0.10279 0.11290 0.25504 0.27466 0.28129 Alpha virt. eigenvalues -- 0.29983 0.33418 0.33637 0.37779 0.39167 Alpha virt. eigenvalues -- 0.41175 0.42814 0.45491 0.49293 0.51526 Alpha virt. eigenvalues -- 0.56046 0.58741 0.85351 0.91242 0.93663 Alpha virt. eigenvalues -- 0.95497 0.98697 1.00852 1.01521 1.05186 Alpha virt. eigenvalues -- 1.07821 1.08279 1.10313 1.12578 1.14460 Alpha virt. eigenvalues -- 1.15753 1.22746 1.24763 1.25060 1.31309 Alpha virt. eigenvalues -- 1.33771 1.35856 1.37528 1.37784 1.39120 Alpha virt. eigenvalues -- 1.41894 1.44320 1.46643 1.48228 1.52005 Alpha virt. eigenvalues -- 1.76197 1.82268 2.12243 2.34971 2.38011 Alpha virt. eigenvalues -- 2.57571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397586 0.380687 0.394399 0.426078 -0.066457 -0.129045 2 H 0.380687 0.523382 -0.039468 -0.070565 -0.006376 0.009919 3 H 0.394399 -0.039468 0.526862 -0.081065 0.007501 -0.012985 4 C 0.426078 -0.070565 -0.081065 5.516462 0.391211 0.235166 5 H -0.066457 -0.006376 0.007501 0.391211 0.504130 -0.061414 6 C -0.129045 0.009919 -0.012985 0.235166 -0.061414 5.584073 7 H 0.005171 -0.000174 0.000722 -0.049449 0.001854 0.375373 8 H -0.017515 0.000642 0.003930 -0.048148 0.003683 0.396876 9 C 0.003129 -0.000552 0.000582 -0.074229 -0.002048 0.205076 10 H 0.001325 -0.000118 0.000061 -0.000260 0.001453 -0.044671 11 H -0.000073 0.000014 -0.000010 0.000774 0.001571 -0.050177 12 C -0.000143 0.000008 -0.000005 0.004592 0.000043 -0.090096 13 H 0.000002 0.000000 0.000000 -0.000051 -0.000002 0.002099 14 C 0.000000 0.000000 0.000000 -0.000265 -0.000001 0.007776 15 H 0.000000 0.000000 0.000000 -0.000042 -0.000001 0.000806 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000168 7 8 9 10 11 12 1 C 0.005171 -0.017515 0.003129 0.001325 -0.000073 -0.000143 2 H -0.000174 0.000642 -0.000552 -0.000118 0.000014 0.000008 3 H 0.000722 0.003930 0.000582 0.000061 -0.000010 -0.000005 4 C -0.049449 -0.048148 -0.074229 -0.000260 0.000774 0.004592 5 H 0.001854 0.003683 -0.002048 0.001453 0.001571 0.000043 6 C 0.375373 0.396876 0.205076 -0.044671 -0.050177 -0.090096 7 H 0.499265 -0.025169 -0.040446 0.003349 -0.001917 -0.002678 8 H -0.025169 0.508857 -0.046527 -0.001863 0.003222 0.002463 9 C -0.040446 -0.046527 5.562145 0.383555 0.398120 0.264383 10 H 0.003349 -0.001863 0.383555 0.499009 -0.025853 -0.039744 11 H -0.001917 0.003222 0.398120 -0.025853 0.506240 -0.047905 12 C -0.002678 0.002463 0.264383 -0.039744 -0.047905 5.495525 13 H 0.000096 0.000144 -0.057122 -0.000584 0.003210 0.390283 14 C 0.000892 0.000013 -0.130615 0.002395 -0.016115 0.421378 15 H 0.000263 0.000000 -0.013678 0.000551 0.004914 -0.081269 16 H -0.000009 0.000002 0.009370 -0.000414 0.000556 -0.069313 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000051 -0.000265 -0.000042 0.000002 5 H -0.000002 -0.000001 -0.000001 0.000000 6 C 0.002099 0.007776 0.000806 -0.000168 7 H 0.000096 0.000892 0.000263 -0.000009 8 H 0.000144 0.000013 0.000000 0.000002 9 C -0.057122 -0.130615 -0.013678 0.009370 10 H -0.000584 0.002395 0.000551 -0.000414 11 H 0.003210 -0.016115 0.004914 0.000556 12 C 0.390283 0.421378 -0.081269 -0.069313 13 H 0.491944 -0.064611 0.007438 -0.006158 14 C -0.064611 5.394328 0.393645 0.381347 15 H 0.007438 0.393645 0.521642 -0.038547 16 H -0.006158 0.381347 -0.038547 0.512542 Mulliken atomic charges: 1 1 C -0.395145 2 H 0.202602 3 H 0.199478 4 C -0.250211 5 H 0.224854 6 C -0.428609 7 H 0.232859 8 H 0.219390 9 C -0.461144 10 H 0.221809 11 H 0.223428 12 C -0.247523 13 H 0.233312 14 C -0.390167 15 H 0.204277 16 H 0.210790 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006935 4 C -0.025358 6 C 0.023640 9 C -0.015907 12 C -0.014210 14 C 0.024900 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.4266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9629 Y= 0.0602 Z= 2.3663 Tot= 2.5554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0339 YY= -39.5563 ZZ= -39.6225 XY= 2.3523 XZ= 0.6818 YZ= -0.0547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2963 YY= 2.1812 ZZ= 2.1151 XY= 2.3523 XZ= 0.6818 YZ= -0.0547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.9425 YYY= 0.2530 ZZZ= 5.4871 XYY= 0.7716 XXY= -0.7732 XXZ= 20.1191 XZZ= -1.3304 YZZ= -0.3457 YYZ= 2.6523 XYZ= -2.7948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1115.9538 YYYY= -109.7093 ZZZZ= -87.8904 XXXY= 9.5807 XXXZ= 11.4446 YYYX= 10.9446 YYYZ= 0.5426 ZZZX= 0.6866 ZZZY= -0.9281 XXYY= -191.1745 XXZZ= -187.7931 YYZZ= -34.0237 XXYZ= -0.4130 YYXZ= 0.5111 ZZXY= -1.2461 N-N= 2.168627070772D+02 E-N=-9.716429992624D+02 KE= 2.315294183312D+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 -0.030289933 0.059194211 -0.025593405 2 1 -0.005246608 -0.035408010 0.028122265 3 1 0.020197595 -0.036720789 0.017822873 4 6 0.046430540 0.054277288 0.056349908 5 1 -0.030476329 -0.029112951 -0.020105049 6 6 -0.024162237 -0.025964091 -0.029620328 7 1 0.008064127 0.002144572 -0.013224242 8 1 0.007255478 0.001859716 -0.002802522 9 6 0.048189636 -0.031607646 0.012160177 10 1 -0.002805595 0.007235326 0.007117854 11 1 -0.006418140 -0.004037885 0.001687829 12 6 -0.088889519 0.022393018 -0.024591499 13 1 0.045421773 0.001341748 0.010661305 14 6 -0.022493685 0.032193738 0.059967555 15 1 0.011449171 -0.021400719 -0.038112818 16 1 0.023773727 0.003612473 -0.039839901 ------------------------------------------------------------------- Cartesian Forces: Max 0.088889519 RMS 0.031056477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098344922 RMS 0.028184963 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03685 0.03685 0.04356 0.04356 0.05410 Eigenvalues --- 0.05410 0.06779 0.06779 0.08669 0.08669 Eigenvalues --- 0.11639 0.11639 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23467 0.23467 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.78018028D-01 EMin= 2.36824078D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.10510267 RMS(Int)= 0.00531594 Iteration 2 RMS(Cart)= 0.00469861 RMS(Int)= 0.00170619 Iteration 3 RMS(Cart)= 0.00002648 RMS(Int)= 0.00170600 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00951 0.00000 0.00652 0.00652 2.02853 R2 2.02201 0.00313 0.00000 0.00214 0.00214 2.02415 R3 2.56096 0.01417 0.00000 0.00745 0.00745 2.56841 R4 2.02201 0.00940 0.00000 0.00645 0.00645 2.02846 R5 2.91018 0.02440 0.00000 0.01988 0.01988 2.93006 R6 2.02201 0.01165 0.00000 0.00799 0.00799 2.03000 R7 2.02201 0.00465 0.00000 0.00319 0.00319 2.02520 R8 2.91018 0.00772 0.00000 0.00629 0.00629 2.91647 R9 2.02201 0.01036 0.00000 0.00710 0.00710 2.02911 R10 2.02201 0.00520 0.00000 0.00357 0.00357 2.02558 R11 2.91018 0.01917 0.00000 0.01562 0.01562 2.92580 R12 2.02201 0.00890 0.00000 0.00610 0.00610 2.02811 R13 2.56096 0.01325 0.00000 0.00697 0.00697 2.56793 R14 2.02201 0.00349 0.00000 0.00240 0.00240 2.02440 R15 2.02201 0.00916 0.00000 0.00628 0.00628 2.02829 A1 1.91063 -0.00296 0.00000 0.01203 0.00616 1.91679 A2 1.91063 0.05409 0.00000 0.06807 0.06444 1.97507 A3 1.91063 0.06166 0.00000 0.07652 0.07291 1.98355 A4 1.91063 -0.01364 0.00000 0.00399 0.00113 1.91176 A5 1.91063 0.09834 0.00000 0.09598 0.09415 2.00479 A6 1.91063 -0.00391 0.00000 0.01157 0.00922 1.91985 A7 1.91063 0.00594 0.00000 0.00883 0.00884 1.91948 A8 1.91063 0.00098 0.00000 0.00228 0.00229 1.91292 A9 1.91063 0.00331 0.00000 0.00373 0.00373 1.91437 A10 1.91063 -0.00160 0.00000 -0.00335 -0.00340 1.90723 A11 1.91063 -0.00642 0.00000 -0.00824 -0.00826 1.90237 A12 1.91063 -0.00220 0.00000 -0.00325 -0.00327 1.90736 A13 1.91063 -0.00427 0.00000 -0.00432 -0.00430 1.90633 A14 1.91063 -0.00718 0.00000 -0.00674 -0.00681 1.90383 A15 1.91063 0.01875 0.00000 0.01838 0.01838 1.92901 A16 1.91063 0.00180 0.00000 -0.00022 -0.00025 1.91039 A17 1.91063 -0.00852 0.00000 -0.00922 -0.00920 1.90144 A18 1.91063 -0.00058 0.00000 0.00212 0.00212 1.91275 A19 1.91063 -0.00264 0.00000 0.01289 0.01051 1.92114 A20 1.91063 0.09446 0.00000 0.09254 0.09070 2.00133 A21 1.91063 -0.01182 0.00000 0.00605 0.00321 1.91384 A22 1.91063 0.06125 0.00000 0.07613 0.07249 1.98312 A23 1.91063 0.05472 0.00000 0.06885 0.06518 1.97582 A24 1.91063 -0.00257 0.00000 0.01261 0.00668 1.91732 D1 0.00000 0.01105 0.00000 0.01571 0.01746 0.01746 D2 2.09440 0.05813 0.00000 0.09110 0.09360 2.18799 D3 -2.09440 -0.05621 0.00000 -0.08756 -0.09006 -2.18445 D4 0.00000 -0.00913 0.00000 -0.01217 -0.01392 -0.01392 D5 1.99404 -0.01795 0.00000 -0.03132 -0.03189 1.96215 D6 -0.10036 -0.02022 0.00000 -0.03402 -0.03459 -0.13494 D7 -2.19475 -0.02015 0.00000 -0.03372 -0.03427 -2.22903 D8 -2.19475 0.02318 0.00000 0.03943 0.03998 -2.15477 D9 1.99404 0.02091 0.00000 0.03672 0.03729 2.03132 D10 -0.10036 0.02097 0.00000 0.03703 0.03760 -0.06276 D11 1.04720 -0.00250 0.00000 -0.00366 -0.00364 1.04355 D12 -1.04720 0.00230 0.00000 0.00339 0.00337 -1.04382 D13 3.14159 -0.00407 0.00000 -0.00634 -0.00633 3.13527 D14 -3.14159 0.00286 0.00000 0.00440 0.00439 -3.13721 D15 1.04720 0.00767 0.00000 0.01144 0.01140 1.05860 D16 -1.04720 0.00129 0.00000 0.00172 0.00170 -1.04549 D17 -1.04720 -0.00438 0.00000 -0.00674 -0.00672 -1.05392 D18 3.14159 0.00043 0.00000 0.00030 0.00030 -3.14130 D19 1.04720 -0.00595 0.00000 -0.00942 -0.00940 1.03780 D20 -2.13175 0.02198 0.00000 0.03870 0.03930 -2.09245 D21 2.05705 -0.01978 0.00000 -0.03327 -0.03378 2.02326 D22 -0.03735 0.02301 0.00000 0.03902 0.03956 0.00221 D23 -2.13175 -0.01874 0.00000 -0.03295 -0.03352 -2.16527 D24 2.05705 0.01964 0.00000 0.03441 0.03494 2.09198 D25 -0.03735 -0.02212 0.00000 -0.03756 -0.03814 -0.07549 D26 0.00000 -0.00858 0.00000 -0.01097 -0.01271 -0.01271 D27 2.09440 0.05929 0.00000 0.09326 0.09580 2.19019 D28 -2.09440 -0.05596 0.00000 -0.08712 -0.08966 -2.18405 D29 0.00000 0.01191 0.00000 0.01711 0.01885 0.01885 Item Value Threshold Converged? Maximum Force 0.098345 0.000450 NO RMS Force 0.028185 0.000300 NO Maximum Displacement 0.381151 0.001800 NO RMS Displacement 0.103642 0.001200 NO Predicted change in Energy=-6.248650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094132 0.820669 0.822669 2 1 0 -0.724900 1.123131 1.636884 3 1 0 0.899907 1.188562 0.977165 4 6 0 -0.607831 1.133190 -0.396231 5 1 0 -1.545312 1.640849 -0.271222 6 6 0 0.330718 1.968788 -1.304536 7 1 0 0.643002 1.381862 -2.148316 8 1 0 1.193557 2.273287 -0.746589 9 6 0 -0.415946 3.220533 -1.811964 10 1 0 -0.725999 3.812280 -0.971333 11 1 0 -1.278232 2.912352 -2.369130 12 6 0 0.507457 4.074678 -2.714678 13 1 0 0.627531 5.055407 -2.295663 14 6 0 0.100579 4.176553 -4.007217 15 1 0 -0.800419 3.636549 -4.217490 16 1 0 0.003387 5.191941 -4.341231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.071135 1.754854 0.000000 4 C 1.359145 2.036508 2.040235 0.000000 5 H 1.993795 2.140555 2.782469 1.073413 0.000000 6 C 2.454317 3.237501 2.477677 1.550521 2.166742 7 H 3.112082 4.033093 3.141973 2.167077 2.894698 8 H 2.496160 3.268682 2.057713 2.160456 2.850852 9 C 3.578297 4.048346 3.693185 2.529451 2.478862 10 H 3.545058 3.746241 3.650221 2.742669 2.424158 11 H 3.995599 4.422176 4.348958 2.739925 2.467645 12 C 4.843894 5.400595 4.702487 3.907867 4.013460 13 H 5.308276 5.723354 5.073271 4.529652 4.525352 14 C 5.884528 6.469982 5.866095 4.775261 4.805872 15 H 5.816462 6.371552 5.989005 4.572299 4.484497 16 H 6.766343 7.267976 6.716854 5.692985 5.619048 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.071688 1.750025 0.000000 9 C 1.543327 2.148306 2.150070 0.000000 10 H 2.150846 3.027604 2.470568 1.073759 0.000000 11 H 2.147649 2.466232 3.025026 1.071889 1.751762 12 C 2.540574 2.755068 2.754836 1.548267 2.151632 13 H 3.255403 3.676532 3.234225 2.165542 2.265228 14 C 3.497382 3.400005 3.930485 2.449470 3.167415 15 H 3.542062 3.383573 4.228661 2.471324 3.251762 16 H 4.440426 4.442375 4.780847 3.234112 3.713715 11 12 13 14 15 11 H 0.000000 12 C 2.158493 0.000000 13 H 2.868800 1.073229 0.000000 14 C 2.486493 1.358891 1.994864 0.000000 15 H 2.041862 2.039838 2.783095 1.071268 0.000000 16 H 3.275401 2.036673 2.143023 1.073325 1.755181 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 -2.970727 -0.195888 0.034832 2 1 0 -3.447484 0.018375 0.972430 3 1 0 -2.791347 -1.248540 -0.049295 4 6 0 -1.867124 0.564906 -0.189951 5 1 0 -1.702866 1.215446 0.647923 6 6 0 -0.575983 -0.235216 -0.501200 7 1 0 -0.277705 -0.068921 -1.519701 8 1 0 -0.756218 -1.280991 -0.351584 9 6 0 0.559891 0.225489 0.436564 10 1 0 0.267243 0.056764 1.455803 11 1 0 0.737226 1.271614 0.284511 12 6 0 1.857495 -0.568360 0.148196 13 1 0 2.164513 -1.103851 1.026155 14 6 0 2.891235 0.183035 -0.313727 15 1 0 2.651769 1.221415 -0.423446 16 1 0 3.786142 0.074902 0.268916 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1481117 1.3960321 1.3792469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7774853353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.538663530 A.U. after 12 cycles Convg = 0.7694D-08 -V/T = 2.0011 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 -0.021391438 0.061068421 -0.029997015 2 1 -0.006264910 -0.032943409 0.013823343 3 1 0.016315556 -0.031842643 0.005402847 4 6 0.040484893 0.051642808 0.062240506 5 1 -0.025205256 -0.027106675 -0.020763984 6 6 -0.021206140 -0.027646661 -0.015610173 7 1 0.005798199 0.001344015 -0.008887797 8 1 0.006829279 -0.000336333 0.001150906 9 6 0.042502869 -0.023172979 -0.000265309 10 1 -0.002027013 0.005687771 0.004263407 11 1 -0.005891161 -0.001948521 -0.001858811 12 6 -0.083469397 0.027397836 -0.029529417 13 1 0.041237512 -0.002461973 0.009863611 14 6 -0.026540741 0.023866304 0.062064066 15 1 0.013133469 -0.022152662 -0.025095195 16 1 0.025694278 -0.001395298 -0.026800985 ------------------------------------------------------------------- Cartesian Forces: Max 0.083469397 RMS 0.028848100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048839448 RMS 0.018653217 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= -5.53D-02 DEPred=-6.25D-02 R= 8.86D-01 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9707D-01 Trust test= 8.86D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18499429 RMS(Int)= 0.01830567 Iteration 2 RMS(Cart)= 0.01491693 RMS(Int)= 0.00933098 Iteration 3 RMS(Cart)= 0.00027409 RMS(Int)= 0.00932761 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00932761 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00932761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00488 0.01304 0.00000 0.01304 2.04157 R2 2.02415 0.00498 0.00429 0.00000 0.00429 2.02844 R3 2.56841 -0.01309 0.01491 0.00000 0.01491 2.58332 R4 2.02846 0.00678 0.01290 0.00000 0.01290 2.04136 R5 2.93006 0.00438 0.03976 0.00000 0.03976 2.96982 R6 2.03000 0.00793 0.01598 0.00000 0.01598 2.04598 R7 2.02520 0.00600 0.00638 0.00000 0.00638 2.03157 R8 2.91647 0.00490 0.01258 0.00000 0.01258 2.92904 R9 2.02911 0.00706 0.01421 0.00000 0.01421 2.04332 R10 2.02558 0.00627 0.00714 0.00000 0.00714 2.03271 R11 2.92580 0.00161 0.03124 0.00000 0.03124 2.95705 R12 2.02811 0.00621 0.01221 0.00000 0.01221 2.04032 R13 2.56793 -0.01333 0.01395 0.00000 0.01395 2.58188 R14 2.02440 0.00505 0.00479 0.00000 0.00479 2.02919 R15 2.02829 0.00469 0.01257 0.00000 0.01257 2.04085 A1 1.91679 -0.00062 0.01232 0.00000 -0.01787 1.89892 A2 1.97507 0.03422 0.12888 0.00000 0.10455 2.07962 A3 1.98355 0.03572 0.14583 0.00000 0.12169 2.10524 A4 1.91176 -0.00262 0.00226 0.00000 -0.01342 1.89835 A5 2.00479 0.04799 0.18831 0.00000 0.17700 2.18179 A6 1.91985 0.00173 0.01843 0.00000 0.00479 1.92464 A7 1.91948 0.00454 0.01769 0.00000 0.01776 1.93723 A8 1.91292 -0.00169 0.00457 0.00000 0.00459 1.91751 A9 1.91437 0.00239 0.00747 0.00000 0.00750 1.92187 A10 1.90723 -0.00143 -0.00680 0.00000 -0.00711 1.90012 A11 1.90237 -0.00416 -0.01653 0.00000 -0.01668 1.88569 A12 1.90736 0.00031 -0.00655 0.00000 -0.00666 1.90070 A13 1.90633 -0.00269 -0.00860 0.00000 -0.00847 1.89786 A14 1.90383 -0.00355 -0.01361 0.00000 -0.01399 1.88984 A15 1.92901 0.01358 0.03676 0.00000 0.03676 1.96577 A16 1.91039 0.00126 -0.00049 0.00000 -0.00067 1.90971 A17 1.90144 -0.00617 -0.01840 0.00000 -0.01827 1.88316 A18 1.91275 -0.00248 0.00424 0.00000 0.00422 1.91697 A19 1.92114 0.00261 0.02101 0.00000 0.00731 1.92845 A20 2.00133 0.04609 0.18140 0.00000 0.17005 2.17138 A21 1.91384 -0.00165 0.00641 0.00000 -0.00920 1.90464 A22 1.98312 0.03562 0.14497 0.00000 0.12054 2.10366 A23 1.97582 0.03467 0.13036 0.00000 0.10576 2.08158 A24 1.91732 -0.00049 0.01337 0.00000 -0.01712 1.90020 D1 0.01746 0.01170 0.03492 0.00000 0.04158 0.05904 D2 2.18799 0.04774 0.18720 0.00000 0.19615 2.38414 D3 -2.18445 -0.04706 -0.18011 0.00000 -0.18906 -2.37351 D4 -0.01392 -0.01103 -0.02784 0.00000 -0.03449 -0.04841 D5 1.96215 -0.01573 -0.06377 0.00000 -0.06634 1.89581 D6 -0.13494 -0.01574 -0.06917 0.00000 -0.07172 -0.20666 D7 -2.22903 -0.01655 -0.06855 0.00000 -0.07105 -2.30007 D8 -2.15477 0.01833 0.07997 0.00000 0.08248 -2.07229 D9 2.03132 0.01833 0.07457 0.00000 0.07710 2.10842 D10 -0.06276 0.01752 0.07519 0.00000 0.07777 0.01501 D11 1.04355 -0.00224 -0.00729 0.00000 -0.00721 1.03635 D12 -1.04382 -0.00005 0.00675 0.00000 0.00667 -1.03715 D13 3.13527 -0.00317 -0.01265 0.00000 -0.01258 3.12269 D14 -3.13721 0.00220 0.00877 0.00000 0.00871 -3.12849 D15 1.05860 0.00439 0.02281 0.00000 0.02259 1.08119 D16 -1.04549 0.00127 0.00341 0.00000 0.00334 -1.04215 D17 -1.05392 -0.00182 -0.01344 0.00000 -0.01330 -1.06722 D18 -3.14130 0.00037 0.00059 0.00000 0.00058 -3.14072 D19 1.03780 -0.00275 -0.01881 0.00000 -0.01867 1.01913 D20 -2.09245 0.01849 0.07859 0.00000 0.08131 -2.01114 D21 2.02326 -0.01614 -0.06756 0.00000 -0.06980 1.95346 D22 0.00221 0.01961 0.07911 0.00000 0.08150 0.08371 D23 -2.16527 -0.01503 -0.06704 0.00000 -0.06961 -2.23487 D24 2.09198 0.01592 0.06987 0.00000 0.07220 2.16418 D25 -0.07549 -0.01871 -0.07628 0.00000 -0.07892 -0.15441 D26 -0.01271 -0.01050 -0.02543 0.00000 -0.03202 -0.04473 D27 2.19019 0.04884 0.19159 0.00000 0.20071 2.39090 D28 -2.18405 -0.04710 -0.17931 0.00000 -0.18843 -2.37248 D29 0.01885 0.01224 0.03771 0.00000 0.04430 0.06315 Item Value Threshold Converged? Maximum Force 0.048839 0.000450 NO RMS Force 0.018653 0.000300 NO Maximum Displacement 0.650810 0.001800 NO RMS Displacement 0.181637 0.001200 NO Predicted change in Energy=-4.863978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105182 0.740465 0.935962 2 1 0 -0.756262 0.837876 1.792566 3 1 0 0.908216 0.900083 1.251780 4 6 0 -0.534307 1.190853 -0.281324 5 1 0 -1.503170 1.652700 -0.159186 6 6 0 0.337740 2.014959 -1.296310 7 1 0 0.601079 1.414727 -2.158046 8 1 0 1.239915 2.348435 -0.816066 9 6 0 -0.451809 3.251684 -1.795877 10 1 0 -0.709306 3.866553 -0.944531 11 1 0 -1.351936 2.906990 -2.273387 12 6 0 0.374304 4.131315 -2.792064 13 1 0 0.564965 5.105523 -2.367453 14 6 0 0.086817 4.270406 -4.120487 15 1 0 -0.728279 3.728336 -4.561884 16 1 0 0.140581 5.249725 -4.572580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080353 0.000000 3 H 1.073404 1.751230 0.000000 4 C 1.367034 2.115390 2.125047 0.000000 5 H 1.996470 2.243021 2.893448 1.080239 0.000000 6 C 2.608362 3.481884 2.839217 1.571564 2.193909 7 H 3.244428 4.216925 3.462095 2.204836 2.912033 8 H 2.732116 3.615449 2.546318 2.184904 2.905177 9 C 3.726837 4.335444 4.082634 2.558847 2.518108 10 H 3.697789 4.082498 4.029901 2.762216 2.479543 11 H 4.067941 4.600872 4.643572 2.753535 2.462917 12 C 5.062208 5.757061 5.203710 3.971864 4.074370 13 H 5.515013 6.104441 5.558991 4.570007 4.590818 14 C 6.169686 6.888921 6.394921 4.960707 5.007230 15 H 6.288238 6.981015 6.669019 4.979923 4.928739 16 H 7.123051 7.796397 7.309706 5.945148 5.926090 6 7 8 9 10 6 C 0.000000 7 H 1.082688 0.000000 8 H 1.075063 1.755230 0.000000 9 C 1.549982 2.148057 2.153559 0.000000 10 H 2.156028 3.033344 2.473995 1.081277 0.000000 11 H 2.146020 2.460573 3.025468 1.075666 1.760566 12 C 2.591830 2.798796 2.798663 1.564801 2.158168 13 H 3.278805 3.696908 3.234794 2.190262 2.276734 14 C 3.622979 3.502933 3.992844 2.594557 3.299031 15 H 3.838754 3.591437 4.450738 2.820360 3.620043 16 H 4.608310 4.555133 4.872105 3.471768 3.974696 11 12 13 14 15 11 H 0.000000 12 C 2.178968 0.000000 13 H 2.918373 1.079688 0.000000 14 C 2.709371 1.366273 1.999793 0.000000 15 H 2.510135 2.123757 2.895626 1.073803 0.000000 16 H 3.605870 2.115585 2.250218 1.079974 1.752043 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 -3.120871 -0.141171 0.036732 2 1 0 -3.761379 0.338432 0.762607 3 1 0 -3.214346 -1.205258 0.142459 4 6 0 -1.913491 0.425357 -0.263371 5 1 0 -1.770680 1.292418 0.364902 6 6 0 -0.562382 -0.361819 -0.420432 7 1 0 -0.252218 -0.397068 -1.457143 8 1 0 -0.681157 -1.367200 -0.058685 9 6 0 0.558236 0.335203 0.392476 10 1 0 0.265616 0.364613 1.432989 11 1 0 0.667979 1.339562 0.023319 12 6 0 1.926990 -0.417372 0.298959 13 1 0 2.214707 -0.800240 1.266615 14 6 0 3.033878 0.069396 -0.337088 15 1 0 2.996621 1.009906 -0.853912 16 1 0 4.000701 -0.032734 0.133196 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3604157 1.2732076 1.2672882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.8157921218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598550130 A.U. after 14 cycles Convg = 0.3528D-08 -V/T = 2.0030 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 -0.003870098 0.056191208 -0.031013863 2 1 -0.008438939 -0.021505967 -0.007206958 3 1 0.010866211 -0.023792583 -0.009333098 4 6 0.023206496 0.042471960 0.066323944 5 1 -0.015886216 -0.022929699 -0.021426268 6 6 -0.012318703 -0.026920450 0.000327387 7 1 0.002192634 0.000082229 -0.000658930 8 1 0.005725740 -0.002199784 0.002741478 9 6 0.028989281 -0.011895489 -0.013646355 10 1 -0.001062586 0.002578172 -0.001019733 11 1 -0.004850720 0.000405493 -0.002999281 12 6 -0.064970611 0.036040749 -0.034217233 13 1 0.033129363 -0.008695479 0.008583159 14 6 -0.030427894 0.007979158 0.055613179 15 1 0.014160497 -0.022032039 -0.008275384 16 1 0.023555544 -0.005777478 -0.003792044 ------------------------------------------------------------------- Cartesian Forces: Max 0.066323944 RMS 0.024572785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046386401 RMS 0.013481046 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 2 3 Use linear search instead of GDIIS. Linear search step of 0.755 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.28553. Iteration 1 RMS(Cart)= 0.17691206 RMS(Int)= 0.02497714 Iteration 2 RMS(Cart)= 0.02284052 RMS(Int)= 0.01425055 Iteration 3 RMS(Cart)= 0.00109705 RMS(Int)= 0.01423379 Iteration 4 RMS(Cart)= 0.00002025 RMS(Int)= 0.01423378 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.01423378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04157 -0.00257 0.01677 0.00000 0.01677 2.05834 R2 2.02844 0.00397 0.00551 0.00000 0.00551 2.03395 R3 2.58332 -0.04639 0.01917 0.00000 0.01917 2.60249 R4 2.04136 0.00202 0.01658 0.00000 0.01658 2.05794 R5 2.96982 -0.02094 0.05112 0.00000 0.05112 3.02094 R6 2.04598 0.00101 0.02055 0.00000 0.02055 2.06653 R7 2.03157 0.00535 0.00820 0.00000 0.00820 2.03977 R8 2.92904 -0.00044 0.01617 0.00000 0.01617 2.94521 R9 2.04332 0.00092 0.01826 0.00000 0.01826 2.06158 R10 2.03271 0.00526 0.00918 0.00000 0.00918 2.04189 R11 2.95705 -0.02014 0.04017 0.00000 0.04017 2.99721 R12 2.04032 0.00138 0.01569 0.00000 0.01569 2.05601 R13 2.58188 -0.04589 0.01793 0.00000 0.01793 2.59981 R14 2.02919 0.00377 0.00616 0.00000 0.00616 2.03535 R15 2.04085 -0.00248 0.01615 0.00000 0.01615 2.05701 A1 1.89892 0.00905 -0.02297 0.00000 -0.06546 1.83346 A2 2.07962 0.00559 0.13440 0.00000 0.09417 2.17379 A3 2.10524 0.00939 0.15644 0.00000 0.11637 2.22161 A4 1.89835 0.01272 -0.01725 0.00000 -0.04266 1.85568 A5 2.18179 -0.00467 0.22754 0.00000 0.20669 2.38847 A6 1.92464 0.00681 0.00616 0.00000 -0.01724 1.90740 A7 1.93723 0.00172 0.02283 0.00000 0.02296 1.96020 A8 1.91751 -0.00163 0.00590 0.00000 0.00594 1.92345 A9 1.92187 -0.00220 0.00965 0.00000 0.00970 1.93157 A10 1.90012 -0.00172 -0.00914 0.00000 -0.00974 1.89038 A11 1.88569 0.00086 -0.02144 0.00000 -0.02174 1.86395 A12 1.90070 0.00306 -0.00856 0.00000 -0.00878 1.89192 A13 1.89786 0.00098 -0.01089 0.00000 -0.01063 1.88723 A14 1.88984 0.00170 -0.01798 0.00000 -0.01871 1.87113 A15 1.96577 0.00151 0.04726 0.00000 0.04724 2.01302 A16 1.90971 -0.00056 -0.00087 0.00000 -0.00122 1.90849 A17 1.88316 -0.00220 -0.02349 0.00000 -0.02324 1.85993 A18 1.91697 -0.00146 0.00543 0.00000 0.00536 1.92234 A19 1.92845 0.00739 0.00940 0.00000 -0.01395 1.91450 A20 2.17138 -0.00489 0.21860 0.00000 0.19773 2.36912 A21 1.90464 0.01268 -0.01182 0.00000 -0.03707 1.86757 A22 2.10366 0.00932 0.15496 0.00000 0.11446 2.21812 A23 2.08158 0.00573 0.13596 0.00000 0.09532 2.17689 A24 1.90020 0.00897 -0.02201 0.00000 -0.06488 1.83532 D1 0.05904 0.00793 0.05345 0.00000 0.05870 0.11774 D2 2.38414 0.03027 0.25215 0.00000 0.25817 2.64231 D3 -2.37351 -0.03280 -0.24305 0.00000 -0.24906 -2.62257 D4 -0.04841 -0.01047 -0.04434 0.00000 -0.04959 -0.09800 D5 1.89581 -0.01256 -0.08528 0.00000 -0.08846 1.80736 D6 -0.20666 -0.01045 -0.09220 0.00000 -0.09533 -0.30199 D7 -2.30007 -0.01182 -0.09133 0.00000 -0.09439 -2.39446 D8 -2.07229 0.01219 0.10603 0.00000 0.10910 -1.96319 D9 2.10842 0.01430 0.09911 0.00000 0.10222 2.21064 D10 0.01501 0.01292 0.09997 0.00000 0.10316 0.11817 D11 1.03635 -0.00037 -0.00927 0.00000 -0.00911 1.02724 D12 -1.03715 -0.00122 0.00858 0.00000 0.00842 -1.02874 D13 3.12269 -0.00153 -0.01617 0.00000 -0.01602 3.10667 D14 -3.12849 0.00094 0.01120 0.00000 0.01108 -3.11741 D15 1.08119 0.00009 0.02904 0.00000 0.02861 1.10980 D16 -1.04215 -0.00022 0.00430 0.00000 0.00417 -1.03798 D17 -1.06722 0.00107 -0.01710 0.00000 -0.01681 -1.08403 D18 -3.14072 0.00022 0.00074 0.00000 0.00071 -3.14000 D19 1.01913 -0.00009 -0.02400 0.00000 -0.02372 0.99541 D20 -2.01114 0.01367 0.10453 0.00000 0.10803 -1.90311 D21 1.95346 -0.01134 -0.08973 0.00000 -0.09230 1.86117 D22 0.08371 0.01434 0.10478 0.00000 0.10765 0.19136 D23 -2.23487 -0.01067 -0.08948 0.00000 -0.09268 -2.32755 D24 2.16418 0.01152 0.09281 0.00000 0.09554 2.25971 D25 -0.15441 -0.01349 -0.10145 0.00000 -0.10479 -0.25920 D26 -0.04473 -0.01004 -0.04116 0.00000 -0.04620 -0.09093 D27 2.39090 0.03083 0.25802 0.00000 0.26420 2.65510 D28 -2.37248 -0.03286 -0.24223 0.00000 -0.24841 -2.62089 D29 0.06315 0.00801 0.05695 0.00000 0.06199 0.12514 Item Value Threshold Converged? Maximum Force 0.046386 0.000450 NO RMS Force 0.013481 0.000300 NO Maximum Displacement 0.637035 0.001800 NO RMS Displacement 0.186764 0.001200 NO Predicted change in Energy=-5.844302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110449 0.685288 1.070092 2 1 0 -0.808943 0.573081 1.898301 3 1 0 0.865653 0.582697 1.511869 4 6 0 -0.421577 1.261617 -0.141378 5 1 0 -1.426328 1.668639 -0.037639 6 6 0 0.356223 2.060873 -1.286709 7 1 0 0.558143 1.438807 -2.163145 8 1 0 1.297372 2.431135 -0.909546 9 6 0 -0.487538 3.274608 -1.780620 10 1 0 -0.680795 3.924099 -0.925655 11 1 0 -1.423817 2.883194 -2.151709 12 6 0 0.203981 4.176801 -2.886705 13 1 0 0.483400 5.135817 -2.455496 14 6 0 0.042832 4.375154 -4.238522 15 1 0 -0.619381 3.840998 -4.898988 16 1 0 0.284592 5.297823 -4.763035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089226 0.000000 3 H 1.076321 1.718632 0.000000 4 C 1.377176 2.187332 2.202525 0.000000 5 H 1.981308 2.308522 2.972107 1.089015 0.000000 6 C 2.768489 3.703435 3.205707 1.598614 2.211676 7 H 3.386537 4.371928 3.785923 2.253618 2.916972 8 H 2.991473 3.971515 3.076744 2.216448 2.959757 9 C 3.869540 4.575589 4.462958 2.596845 2.549205 10 H 3.846843 4.384116 4.415653 2.787669 2.536039 11 H 4.115304 4.702901 4.894462 2.770457 2.438123 12 C 5.286376 6.075286 5.718640 4.052955 4.131097 13 H 5.708733 6.437722 6.051198 4.602560 4.638363 14 C 6.466838 7.269242 6.937345 5.166854 5.208749 15 H 6.771074 7.544426 7.343088 5.415459 5.385445 16 H 7.446939 8.239684 7.870480 6.176516 6.198998 6 7 8 9 10 6 C 0.000000 7 H 1.093562 0.000000 8 H 1.079402 1.761445 0.000000 9 C 1.558536 2.147078 2.157805 0.000000 10 H 2.162725 3.040235 2.478376 1.090941 0.000000 11 H 2.143124 2.452459 3.025260 1.080523 1.771658 12 C 2.657126 2.854047 2.855173 1.586056 2.166195 13 H 3.292039 3.709304 3.219909 2.205057 2.272449 14 C 3.763949 3.632474 4.054030 2.744772 3.420844 15 H 4.143574 3.826477 4.645138 3.172128 3.974677 16 H 4.750559 4.661144 4.908462 3.685699 4.188624 11 12 13 14 15 11 H 0.000000 12 C 2.205303 0.000000 13 H 2.967165 1.087992 0.000000 14 C 2.954960 1.375762 1.987935 0.000000 15 H 3.018617 2.199994 2.977135 1.077063 0.000000 16 H 3.945645 2.187190 2.321746 1.088522 1.719880 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 -3.270835 -0.068849 0.069888 2 1 0 -4.017581 0.718781 0.161673 3 1 0 -3.647466 -0.881900 0.666179 4 6 0 -1.972793 0.130089 -0.344991 5 1 0 -1.840370 1.207679 -0.429942 6 6 0 -0.551309 -0.558822 -0.099323 7 1 0 -0.235063 -1.172172 -0.947655 8 1 0 -0.587884 -1.186531 0.778033 9 6 0 0.553423 0.519801 0.113222 10 1 0 0.271254 1.130031 0.972380 11 1 0 0.572393 1.136991 -0.773483 12 6 0 2.004103 -0.045036 0.416635 13 1 0 2.262915 0.148277 1.455563 14 6 0 3.186042 -0.150129 -0.279567 15 1 0 3.355269 0.099675 -1.313504 16 1 0 4.174757 -0.163156 0.175572 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9563427 1.1679286 1.1584907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 204.0851509893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615898241 A.U. after 14 cycles Convg = 0.3877D-08 -V/T = 2.0047 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 0.014686568 0.038356984 -0.029159404 2 1 -0.010983829 -0.002235380 -0.022013263 3 1 0.010194888 -0.011713991 -0.020199835 4 6 -0.005846737 0.028448177 0.062669082 5 1 -0.005749443 -0.016933254 -0.021299440 6 6 0.002018458 -0.022454484 0.007676951 7 1 -0.000641185 -0.000917706 0.009400894 8 1 0.003597725 -0.003650061 0.002147638 9 6 0.009881427 -0.003731490 -0.018490538 10 1 -0.000813541 -0.001597718 -0.007197717 11 1 -0.002995756 0.002891125 -0.001899380 12 6 -0.033374482 0.046547276 -0.033894776 13 1 0.022746525 -0.014401013 0.007639486 14 6 -0.026831762 -0.011958738 0.039504373 15 1 0.008978954 -0.022530181 0.006541130 16 1 0.015132190 -0.004119546 0.018574800 ------------------------------------------------------------------- Cartesian Forces: Max 0.062669082 RMS 0.020112290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.069859257 RMS 0.018006967 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01602 0.01887 Eigenvalues --- 0.02672 0.02681 0.03005 0.03758 0.04151 Eigenvalues --- 0.04364 0.05348 0.05483 0.08787 0.09531 Eigenvalues --- 0.12516 0.12943 0.14708 0.15134 0.15355 Eigenvalues --- 0.16000 0.16000 0.17116 0.18139 0.22017 Eigenvalues --- 0.22607 0.22652 0.28519 0.28521 0.29029 Eigenvalues --- 0.37182 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37274 Eigenvalues --- 0.53930 0.556981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.37877564D-02 EMin= 2.36823816D-03 Quartic linear search produced a step of -0.15398. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.15011426 RMS(Int)= 0.00559031 Iteration 2 RMS(Cart)= 0.00732824 RMS(Int)= 0.00103055 Iteration 3 RMS(Cart)= 0.00002747 RMS(Int)= 0.00103035 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 -0.00946 -0.00258 -0.01627 -0.01885 2.03949 R2 2.03395 0.00207 -0.00085 0.00344 0.00259 2.03654 R3 2.60249 -0.06986 -0.00295 -0.08172 -0.08467 2.51782 R4 2.05794 -0.00305 -0.00255 -0.00641 -0.00896 2.04898 R5 3.02094 -0.04058 -0.00787 -0.08421 -0.09208 2.92886 R6 2.06653 -0.00713 -0.00316 -0.01235 -0.01551 2.05102 R7 2.03977 0.00264 -0.00126 0.00425 0.00299 2.04276 R8 2.94521 -0.00641 -0.00249 -0.01288 -0.01537 2.92983 R9 2.06158 -0.00645 -0.00281 -0.01107 -0.01388 2.04770 R10 2.04189 0.00220 -0.00141 0.00347 0.00205 2.04394 R11 2.99721 -0.03625 -0.00618 -0.07502 -0.08121 2.91601 R12 2.05601 -0.00382 -0.00242 -0.00739 -0.00980 2.04620 R13 2.59981 -0.06874 -0.00276 -0.08026 -0.08302 2.51679 R14 2.03535 0.00164 -0.00095 0.00267 0.00172 2.03708 R15 2.05701 -0.00908 -0.00249 -0.01564 -0.01813 2.03888 A1 1.83346 0.02541 0.01008 0.09094 0.10284 1.93630 A2 2.17379 -0.01478 -0.01450 -0.03185 -0.04458 2.12921 A3 2.22161 -0.00626 -0.01792 -0.01628 -0.03243 2.18918 A4 1.85568 0.02827 0.00657 0.10199 0.11164 1.96732 A5 2.38847 -0.03919 -0.03183 -0.10772 -0.13674 2.25173 A6 1.90740 0.01110 0.00265 0.04690 0.05264 1.96004 A7 1.96020 -0.00163 -0.00354 -0.00974 -0.01313 1.94707 A8 1.92345 0.00075 -0.00091 -0.00691 -0.00771 1.91574 A9 1.93157 -0.00932 -0.00149 -0.01825 -0.01964 1.91193 A10 1.89038 -0.00222 0.00150 -0.00439 -0.00333 1.88705 A11 1.86395 0.00742 0.00335 0.02256 0.02572 1.88967 A12 1.89192 0.00557 0.00135 0.01879 0.01996 1.91188 A13 1.88723 0.00561 0.00164 0.01468 0.01612 1.90335 A14 1.87113 0.00728 0.00288 0.02369 0.02642 1.89755 A15 2.01302 -0.01361 -0.00727 -0.03114 -0.03831 1.97471 A16 1.90849 -0.00297 0.00019 -0.00581 -0.00592 1.90257 A17 1.85993 0.00203 0.00358 0.00125 0.00496 1.86488 A18 1.92234 0.00181 -0.00083 -0.00221 -0.00278 1.91956 A19 1.91450 0.01138 0.00215 0.04782 0.05282 1.96732 A20 2.36912 -0.03809 -0.03045 -0.10361 -0.13143 2.23768 A21 1.86757 0.02737 0.00571 0.09932 0.10791 1.97548 A22 2.21812 -0.00613 -0.01762 -0.01583 -0.03164 2.18648 A23 2.17689 -0.01480 -0.01468 -0.03217 -0.04504 2.13186 A24 1.83532 0.02517 0.00999 0.08998 0.10184 1.93716 D1 0.11774 0.00119 -0.00904 0.00303 -0.00588 0.11186 D2 2.64231 0.01382 -0.03975 0.13325 0.09299 2.73530 D3 -2.62257 -0.01962 0.03835 -0.16838 -0.12952 -2.75210 D4 -0.09800 -0.00698 0.00764 -0.03815 -0.03065 -0.12865 D5 1.80736 -0.00938 0.01362 -0.07490 -0.06110 1.74625 D6 -0.30199 -0.00597 0.01468 -0.05792 -0.04303 -0.34502 D7 -2.39446 -0.00741 0.01453 -0.06518 -0.05044 -2.44490 D8 -1.96319 0.00677 -0.01680 0.06844 0.05142 -1.91178 D9 2.21064 0.01018 -0.01574 0.08542 0.06949 2.28014 D10 0.11817 0.00874 -0.01589 0.07816 0.06208 0.18026 D11 1.02724 0.00223 0.00140 0.00636 0.00791 1.03515 D12 -1.02874 -0.00109 -0.00130 -0.00712 -0.00859 -1.03733 D13 3.10667 0.00019 0.00247 -0.00131 0.00121 3.10788 D14 -3.11741 -0.00060 -0.00171 -0.00205 -0.00379 -3.12120 D15 1.10980 -0.00393 -0.00440 -0.01553 -0.02029 1.08951 D16 -1.03798 -0.00264 -0.00064 -0.00972 -0.01049 -1.04847 D17 -1.08403 0.00347 0.00259 0.01406 0.01695 -1.06708 D18 -3.14000 0.00015 -0.00011 0.00058 0.00045 -3.13956 D19 0.99541 0.00144 0.00365 0.00640 0.01025 1.00566 D20 -1.90311 0.00895 -0.01663 0.08004 0.06320 -1.83991 D21 1.86117 -0.00721 0.01421 -0.06413 -0.04968 1.81149 D22 0.19136 0.00912 -0.01658 0.08031 0.06359 0.25495 D23 -2.32755 -0.00705 0.01427 -0.06385 -0.04929 -2.37684 D24 2.25971 0.00773 -0.01471 0.07291 0.05789 2.31761 D25 -0.25920 -0.00844 0.01614 -0.07125 -0.05499 -0.31418 D26 -0.09093 -0.00681 0.00711 -0.03685 -0.02980 -0.12073 D27 2.65510 0.01363 -0.04068 0.13327 0.09215 2.74725 D28 -2.62089 -0.01958 0.03825 -0.16838 -0.12970 -2.75059 D29 0.12514 0.00085 -0.00954 0.00174 -0.00775 0.11739 Item Value Threshold Converged? Maximum Force 0.069859 0.000450 NO RMS Force 0.018007 0.000300 NO Maximum Displacement 0.543110 0.001800 NO RMS Displacement 0.152425 0.001200 NO Predicted change in Energy=-4.473792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063098 0.765458 0.926587 2 1 0 -0.723544 0.572106 1.757976 3 1 0 0.968455 0.672796 1.224467 4 6 0 -0.493803 1.330434 -0.200582 5 1 0 -1.523998 1.662283 -0.135595 6 6 0 0.310645 2.115043 -1.268009 7 1 0 0.544504 1.494334 -2.127089 8 1 0 1.240942 2.463311 -0.841651 9 6 0 -0.521972 3.328039 -1.757023 10 1 0 -0.745163 3.967871 -0.911460 11 1 0 -1.449521 2.965096 -2.178692 12 6 0 0.223005 4.197503 -2.791503 13 1 0 0.578132 5.131559 -2.374502 14 6 0 0.040275 4.247624 -4.109786 15 1 0 -0.604449 3.593587 -4.674228 16 1 0 0.332955 5.103586 -4.697793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079250 0.000000 3 H 1.077692 1.776972 0.000000 4 C 1.332372 2.112769 2.145099 0.000000 5 H 2.016619 2.326977 3.006854 1.084273 0.000000 6 C 2.603328 3.550603 2.953850 1.549886 2.203013 7 H 3.197715 4.189532 3.476721 2.194624 2.876274 8 H 2.776669 3.767482 2.747551 2.168806 2.963959 9 C 3.738870 4.471131 4.261569 2.532533 2.531368 10 H 3.754874 4.319441 4.284412 2.743101 2.554268 11 H 4.050102 4.663774 4.762639 2.738326 2.424275 12 C 5.068035 5.893828 5.395116 3.930238 4.066104 13 H 5.511007 6.289701 5.743300 4.508161 4.633306 14 C 6.123824 6.965879 6.488079 4.906843 4.992507 15 H 6.297658 7.107515 6.767543 5.014739 5.017438 16 H 7.114061 7.957854 7.423538 5.928331 6.008701 6 7 8 9 10 6 C 0.000000 7 H 1.085352 0.000000 8 H 1.080983 1.753937 0.000000 9 C 1.550401 2.153322 2.166455 0.000000 10 H 2.162135 3.042924 2.492627 1.083595 0.000000 11 H 2.156412 2.478293 3.045990 1.081609 1.762826 12 C 2.581735 2.802130 2.800990 1.543084 2.127121 13 H 3.224166 3.645786 3.147777 2.200953 2.290364 14 C 3.563242 3.430152 3.912298 2.587905 3.305217 15 H 3.824371 3.494978 4.401322 2.930426 3.783954 16 H 4.549209 4.436211 4.760811 3.539999 4.097378 11 12 13 14 15 11 H 0.000000 12 C 2.166035 0.000000 13 H 2.973765 1.082804 0.000000 14 C 2.755630 1.331830 2.020356 0.000000 15 H 2.708662 2.143372 3.008752 1.077974 0.000000 16 H 3.754495 2.113531 2.336359 1.078927 1.777463 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 -3.110607 -0.143702 0.048452 2 1 0 -3.907237 0.553508 0.258358 3 1 0 -3.362391 -1.132267 0.395962 4 6 0 -1.893229 0.262344 -0.309784 5 1 0 -1.777628 1.338996 -0.254083 6 6 0 -0.539696 -0.481901 -0.182523 7 1 0 -0.242024 -0.932084 -1.124179 8 1 0 -0.622793 -1.268190 0.554613 9 6 0 0.563744 0.518378 0.248297 10 1 0 0.288925 0.960529 1.198641 11 1 0 0.634176 1.299552 -0.496476 12 6 0 1.941778 -0.147115 0.446414 13 1 0 2.207198 -0.256363 1.490485 14 6 0 2.999329 -0.108110 -0.362185 15 1 0 3.012027 0.322885 -1.350169 16 1 0 4.001829 -0.285934 -0.005175 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7479365 1.2810417 1.2724735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7702832039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.659699138 A.U. after 13 cycles Convg = 0.6140D-08 -V/T = 2.0027 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 0.007103397 0.016325086 -0.001897388 2 1 -0.005072644 -0.006168670 -0.009503358 3 1 0.002004736 -0.006483362 -0.012451360 4 6 0.002027660 0.031230451 0.031813556 5 1 -0.003185209 -0.015430891 -0.014303880 6 6 -0.005579971 -0.016645152 0.004584208 7 1 -0.000068368 -0.000419278 0.001087447 8 1 0.002193211 -0.001282406 0.000512743 9 6 0.017240523 -0.003514115 -0.013235797 10 1 -0.002183014 -0.001330718 0.000124201 11 1 -0.001316778 0.000367736 -0.000883811 12 6 -0.033755581 0.028626570 -0.008556027 13 1 0.017930031 -0.011238946 0.003675923 14 6 -0.015034197 -0.000038971 0.007757186 15 1 0.007181174 -0.010402301 0.005864434 16 1 0.010515032 -0.003595035 0.005411924 ------------------------------------------------------------------- Cartesian Forces: Max 0.033755581 RMS 0.012143261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020431562 RMS 0.007544385 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.38D-02 DEPred=-4.47D-02 R= 9.79D-01 SS= 1.41D+00 RLast= 4.69D-01 DXNew= 8.4853D-01 1.4072D+00 Trust test= 9.79D-01 RLast= 4.69D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01583 0.01883 Eigenvalues --- 0.02681 0.02712 0.02866 0.03945 0.04266 Eigenvalues --- 0.04593 0.05335 0.05446 0.08706 0.09278 Eigenvalues --- 0.12384 0.12633 0.14002 0.15106 0.15218 Eigenvalues --- 0.16000 0.16000 0.17326 0.18364 0.22068 Eigenvalues --- 0.22374 0.23388 0.28445 0.28519 0.28913 Eigenvalues --- 0.37117 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37458 Eigenvalues --- 0.53927 0.556361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76810086D-02 EMin= 2.36732409D-03 Quartic linear search produced a step of 0.73023. Iteration 1 RMS(Cart)= 0.15377706 RMS(Int)= 0.01652347 Iteration 2 RMS(Cart)= 0.02360125 RMS(Int)= 0.00332813 Iteration 3 RMS(Cart)= 0.00045345 RMS(Int)= 0.00330026 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00330026 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00330026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03949 -0.00311 -0.01377 0.00229 -0.01148 2.02801 R2 2.03654 -0.00097 0.00189 -0.00845 -0.00656 2.02998 R3 2.51782 -0.02043 -0.06183 0.02059 -0.04123 2.47658 R4 2.04898 -0.00255 -0.00654 -0.00587 -0.01242 2.03656 R5 2.92886 -0.01572 -0.06724 0.00260 -0.06464 2.86422 R6 2.05102 -0.00064 -0.01133 0.00810 -0.00323 2.04779 R7 2.04276 0.00168 0.00218 0.00154 0.00372 2.04648 R8 2.92983 -0.00124 -0.01123 0.00569 -0.00553 2.92430 R9 2.04770 -0.00024 -0.01014 0.00867 -0.00147 2.04623 R10 2.04394 0.00135 0.00150 0.00089 0.00239 2.04633 R11 2.91601 -0.01396 -0.05930 0.00324 -0.05606 2.85994 R12 2.04620 -0.00240 -0.00716 -0.00407 -0.01123 2.03497 R13 2.51679 -0.01973 -0.06062 0.02131 -0.03931 2.47748 R14 2.03708 -0.00105 0.00126 -0.00808 -0.00682 2.03025 R15 2.03888 -0.00295 -0.01324 0.00238 -0.01086 2.02802 A1 1.93630 0.01106 0.07510 0.01756 0.08799 2.02429 A2 2.12921 -0.00229 -0.03255 0.02860 -0.00861 2.12061 A3 2.18918 -0.00573 -0.02368 -0.02544 -0.05378 2.13540 A4 1.96732 0.01227 0.08152 0.03356 0.10634 2.07366 A5 2.25173 -0.01471 -0.09985 0.02829 -0.08056 2.17118 A6 1.96004 0.00643 0.03844 0.02978 0.05876 2.01880 A7 1.94707 -0.00160 -0.00959 -0.00123 -0.01092 1.93614 A8 1.91574 -0.00152 -0.00563 -0.00331 -0.00894 1.90680 A9 1.91193 0.00323 -0.01434 0.04660 0.03228 1.94421 A10 1.88705 -0.00011 -0.00243 -0.00662 -0.00952 1.87753 A11 1.88967 0.00019 0.01878 -0.01682 0.00180 1.89147 A12 1.91188 -0.00020 0.01458 -0.02006 -0.00561 1.90628 A13 1.90335 -0.00017 0.01177 -0.02011 -0.00841 1.89494 A14 1.89755 0.00197 0.01929 -0.01389 0.00519 1.90274 A15 1.97471 -0.00266 -0.02798 0.01480 -0.01309 1.96162 A16 1.90257 -0.00112 -0.00432 -0.00894 -0.01353 1.88904 A17 1.86488 0.00217 0.00362 0.03053 0.03428 1.89916 A18 1.91956 -0.00020 -0.00203 -0.00278 -0.00465 1.91491 A19 1.96732 0.00638 0.03857 0.03008 0.05784 2.02516 A20 2.23768 -0.01399 -0.09597 0.03063 -0.07570 2.16199 A21 1.97548 0.01184 0.07880 0.03522 0.10394 2.07942 A22 2.18648 -0.00576 -0.02311 -0.02649 -0.05404 2.13244 A23 2.13186 -0.00225 -0.03289 0.02872 -0.00861 2.12325 A24 1.93716 0.01098 0.07437 0.01748 0.08739 2.02455 D1 0.11186 0.00143 -0.00429 -0.03420 -0.04032 0.07154 D2 2.73530 0.01394 0.06791 0.18708 0.25714 2.99244 D3 -2.75210 -0.01478 -0.09458 -0.13624 -0.23297 -2.98507 D4 -0.12865 -0.00226 -0.02238 0.08504 0.06448 -0.06417 D5 1.74625 -0.00734 -0.04462 -0.07979 -0.12354 1.62272 D6 -0.34502 -0.00518 -0.03142 -0.06853 -0.09919 -0.44421 D7 -2.44490 -0.00600 -0.03683 -0.07085 -0.10688 -2.55179 D8 -1.91178 0.00654 0.03755 0.14165 0.17845 -1.73333 D9 2.28014 0.00871 0.05075 0.15291 0.20279 2.48293 D10 0.18026 0.00788 0.04533 0.15059 0.19510 0.37536 D11 1.03515 -0.00055 0.00578 -0.02692 -0.02107 1.01409 D12 -1.03733 -0.00024 -0.00627 0.00349 -0.00297 -1.04030 D13 3.10788 0.00039 0.00088 0.00710 0.00800 3.11588 D14 -3.12120 -0.00043 -0.00277 -0.01051 -0.01324 -3.13444 D15 1.08951 -0.00012 -0.01482 0.01990 0.00485 1.09436 D16 -1.04847 0.00051 -0.00766 0.02352 0.01582 -1.03265 D17 -1.06708 -0.00057 0.01238 -0.03932 -0.02672 -1.09379 D18 -3.13956 -0.00026 0.00033 -0.00891 -0.00862 3.13500 D19 1.00566 0.00037 0.00749 -0.00529 0.00235 1.00800 D20 -1.83991 0.00810 0.04615 0.14540 0.19077 -1.64913 D21 1.81149 -0.00606 -0.03628 -0.08658 -0.12189 1.68960 D22 0.25495 0.00775 0.04644 0.14970 0.19527 0.45022 D23 -2.37684 -0.00641 -0.03599 -0.08229 -0.11739 -2.49423 D24 2.31761 0.00755 0.04227 0.15508 0.19638 2.51399 D25 -0.31418 -0.00661 -0.04015 -0.07690 -0.11628 -0.43047 D26 -0.12073 -0.00188 -0.02176 0.09542 0.07564 -0.04509 D27 2.74725 0.01414 0.06729 0.19388 0.26346 3.01070 D28 -2.75059 -0.01476 -0.09471 -0.13622 -0.23321 -2.98380 D29 0.11739 0.00126 -0.00566 -0.03776 -0.04539 0.07200 Item Value Threshold Converged? Maximum Force 0.020432 0.000450 NO RMS Force 0.007544 0.000300 NO Maximum Displacement 0.536094 0.001800 NO RMS Displacement 0.170892 0.001200 NO Predicted change in Energy=-2.692701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001393 0.805820 0.829065 2 1 0 -0.596068 0.373039 1.608456 3 1 0 1.065043 0.764973 0.973731 4 6 0 -0.544691 1.426747 -0.187689 5 1 0 -1.614155 1.558977 -0.202009 6 6 0 0.228656 2.218399 -1.223311 7 1 0 0.481144 1.598323 -2.075388 8 1 0 1.156160 2.567345 -0.786549 9 6 0 -0.585461 3.433570 -1.728527 10 1 0 -0.833324 4.059347 -0.880314 11 1 0 -1.508870 3.080570 -2.170476 12 6 0 0.180252 4.260956 -2.738253 13 1 0 0.720891 5.105129 -2.344919 14 6 0 0.045848 4.137533 -4.036519 15 1 0 -0.599053 3.400005 -4.477442 16 1 0 0.515601 4.819897 -4.718741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073177 0.000000 3 H 1.074220 1.820928 0.000000 4 C 1.310552 2.083045 2.092387 0.000000 5 H 2.059212 2.391805 3.031651 1.077702 0.000000 6 C 2.501854 3.479141 2.763871 1.515682 2.207679 7 H 3.048618 4.028947 3.214426 2.155269 2.810938 8 H 2.654555 3.690708 2.520998 2.133657 3.005517 9 C 3.713590 4.527960 4.140987 2.530452 2.627274 10 H 3.768842 4.454114 4.230151 2.737448 2.705854 11 H 4.056184 4.737537 4.676864 2.756124 2.490219 12 C 4.969479 5.883235 5.175285 3.881194 4.117417 13 H 5.392208 6.305254 5.474379 4.448127 4.756017 14 C 5.897135 6.815366 6.124992 4.744533 4.909993 15 H 5.937116 6.797109 6.279164 4.722149 4.764362 16 H 6.866977 7.813051 7.010601 5.759177 5.964086 6 7 8 9 10 6 C 0.000000 7 H 1.083642 0.000000 8 H 1.082953 1.748072 0.000000 9 C 1.547473 2.150835 2.161230 0.000000 10 H 2.152798 3.035238 2.488555 1.082819 0.000000 11 H 2.158578 2.483194 3.046480 1.082872 1.754675 12 C 2.543508 2.760352 2.762221 1.513417 2.126010 13 H 3.135843 3.525310 3.009705 2.209209 2.377880 14 C 3.410372 3.237763 3.776320 2.494181 3.277298 15 H 3.559588 3.191042 4.170946 2.749153 3.664553 16 H 4.366711 4.167378 4.576728 3.474999 4.139028 11 12 13 14 15 11 H 0.000000 12 C 2.137479 0.000000 13 H 3.016803 1.076861 0.000000 14 C 2.648856 1.311027 2.062385 0.000000 15 H 2.500380 2.091252 3.032714 1.074364 0.000000 16 H 3.690175 2.084995 2.399694 1.073180 1.821201 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 -3.016552 -0.232090 0.011142 2 1 0 -3.917641 0.349601 0.048326 3 1 0 -3.114770 -1.269243 0.273085 4 6 0 -1.856046 0.318811 -0.248243 5 1 0 -1.802880 1.389271 -0.361069 6 6 0 -0.524472 -0.396521 -0.136422 7 1 0 -0.236004 -0.828535 -1.087437 8 1 0 -0.612972 -1.206291 0.577181 9 6 0 0.596835 0.566339 0.322101 10 1 0 0.315114 0.994452 1.275961 11 1 0 0.687013 1.370922 -0.397014 12 6 0 1.930171 -0.132982 0.475711 13 1 0 2.169677 -0.481618 1.466023 14 6 0 2.862086 -0.140056 -0.446393 15 1 0 2.722286 0.324971 -1.404759 16 1 0 3.838044 -0.544536 -0.257670 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5540960 1.3568473 1.3460265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1317422045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685154123 A.U. after 13 cycles Convg = 0.2728D-08 -V/T = 2.0015 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 0.001967018 -0.001647498 0.008633113 2 1 -0.000030681 -0.003495401 -0.001299696 3 1 0.000653514 -0.002271160 -0.001912356 4 6 -0.002037485 0.018186926 0.005118814 5 1 -0.000514415 -0.007464943 -0.005692915 6 6 -0.000584787 -0.002810086 -0.002300712 7 1 -0.000338604 -0.000949435 -0.001238707 8 1 0.001779073 -0.000611166 -0.000668410 9 6 0.006249893 -0.002085454 0.000281560 10 1 -0.002206404 0.000174182 0.001221887 11 1 -0.001021204 -0.000428911 -0.000254561 12 6 -0.014111913 0.011334072 0.005744379 13 1 0.007375360 -0.005717016 0.000796737 14 6 -0.001879361 0.002198040 -0.007827154 15 1 0.001873461 -0.002440069 0.000100247 16 1 0.002826535 -0.001972082 -0.000702226 ------------------------------------------------------------------- Cartesian Forces: Max 0.018186926 RMS 0.004926153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008797629 RMS 0.002554176 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.55D-02 DEPred=-2.69D-02 R= 9.45D-01 SS= 1.41D+00 RLast= 7.99D-01 DXNew= 1.4270D+00 2.3982D+00 Trust test= 9.45D-01 RLast= 7.99D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01315 0.01762 Eigenvalues --- 0.02681 0.02702 0.02720 0.03932 0.04013 Eigenvalues --- 0.04281 0.05352 0.05379 0.09020 0.09171 Eigenvalues --- 0.12592 0.12671 0.14599 0.15766 0.15800 Eigenvalues --- 0.16000 0.16000 0.17373 0.18760 0.22045 Eigenvalues --- 0.22061 0.23386 0.28435 0.28519 0.29253 Eigenvalues --- 0.37111 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37262 0.37467 Eigenvalues --- 0.53931 0.587591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.97164854D-03 EMin= 2.36668906D-03 Quartic linear search produced a step of 0.34459. Iteration 1 RMS(Cart)= 0.07477232 RMS(Int)= 0.00824173 Iteration 2 RMS(Cart)= 0.00832681 RMS(Int)= 0.00322729 Iteration 3 RMS(Cart)= 0.00006757 RMS(Int)= 0.00322628 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00322628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02801 0.00048 -0.00395 0.00427 0.00031 2.02832 R2 2.02998 0.00048 -0.00226 0.00325 0.00099 2.03097 R3 2.47658 0.00880 -0.01421 0.03071 0.01650 2.49308 R4 2.03656 -0.00033 -0.00428 0.00237 -0.00190 2.03466 R5 2.86422 0.00156 -0.02227 0.02373 0.00146 2.86569 R6 2.04779 0.00144 -0.00111 0.00453 0.00342 2.05121 R7 2.04648 0.00106 0.00128 0.00180 0.00308 2.04957 R8 2.92430 0.00151 -0.00191 0.00681 0.00490 2.92920 R9 2.04623 0.00156 -0.00050 0.00450 0.00399 2.05022 R10 2.04633 0.00111 0.00082 0.00239 0.00321 2.04954 R11 2.85994 0.00114 -0.01932 0.01984 0.00052 2.86046 R12 2.03497 -0.00049 -0.00387 0.00128 -0.00259 2.03238 R13 2.47748 0.00827 -0.01355 0.02884 0.01529 2.49277 R14 2.03025 0.00051 -0.00235 0.00343 0.00108 2.03134 R15 2.02802 0.00043 -0.00374 0.00395 0.00020 2.02822 A1 2.02429 0.00014 0.03032 -0.01501 0.01325 2.03753 A2 2.12061 0.00105 -0.00297 0.00286 -0.00216 2.11844 A3 2.13540 -0.00080 -0.01853 0.01227 -0.00832 2.12708 A4 2.07366 -0.00022 0.03664 -0.01140 0.01482 2.08848 A5 2.17118 0.00191 -0.02776 0.04526 0.00708 2.17825 A6 2.01880 -0.00056 0.02025 -0.01218 -0.00235 2.01645 A7 1.93614 -0.00086 -0.00376 -0.01389 -0.01771 1.91843 A8 1.90680 0.00003 -0.00308 0.01293 0.00977 1.91657 A9 1.94421 0.00144 0.01112 -0.00665 0.00441 1.94861 A10 1.87753 -0.00013 -0.00328 -0.00125 -0.00455 1.87298 A11 1.89147 -0.00014 0.00062 0.00226 0.00287 1.89434 A12 1.90628 -0.00039 -0.00193 0.00695 0.00495 1.91123 A13 1.89494 0.00014 -0.00290 0.00603 0.00322 1.89816 A14 1.90274 0.00090 0.00179 0.00480 0.00657 1.90931 A15 1.96162 -0.00205 -0.00451 -0.01435 -0.01882 1.94279 A16 1.88904 -0.00086 -0.00466 -0.00476 -0.00947 1.87957 A17 1.89916 0.00143 0.01181 0.00312 0.01495 1.91412 A18 1.91491 0.00046 -0.00160 0.00538 0.00377 1.91868 A19 2.02516 -0.00071 0.01993 -0.01353 -0.00414 2.02102 A20 2.16199 0.00187 -0.02608 0.04271 0.00607 2.16806 A21 2.07942 -0.00012 0.03582 -0.01064 0.01458 2.09400 A22 2.13244 -0.00070 -0.01862 0.01300 -0.00746 2.12497 A23 2.12325 0.00097 -0.00297 0.00205 -0.00277 2.12049 A24 2.02455 0.00010 0.03011 -0.01537 0.01290 2.03744 D1 0.07154 0.00006 -0.01389 -0.06117 -0.07633 -0.00479 D2 2.99244 0.00627 0.08861 0.05774 0.14765 3.14009 D3 -2.98507 -0.00565 -0.08028 -0.06224 -0.14382 -3.12889 D4 -0.06417 0.00057 0.02222 0.05667 0.08016 0.01599 D5 1.62272 -0.00247 -0.04257 0.04115 -0.00051 1.62221 D6 -0.44421 -0.00181 -0.03418 0.04301 0.00974 -0.43448 D7 -2.55179 -0.00226 -0.03683 0.02999 -0.00597 -2.55776 D8 -1.73333 0.00359 0.06149 0.15649 0.21710 -1.51622 D9 2.48293 0.00425 0.06988 0.15836 0.22735 2.71028 D10 0.37536 0.00380 0.06723 0.14534 0.21164 0.58700 D11 1.01409 -0.00010 -0.00726 0.00728 0.00002 1.01410 D12 -1.04030 0.00035 -0.00102 0.00688 0.00584 -1.03446 D13 3.11588 0.00050 0.00276 0.00620 0.00896 3.12484 D14 -3.13444 -0.00035 -0.00456 -0.01284 -0.01739 3.13136 D15 1.09436 0.00009 0.00167 -0.01324 -0.01156 1.08280 D16 -1.03265 0.00024 0.00545 -0.01392 -0.00844 -1.04109 D17 -1.09379 -0.00079 -0.00921 -0.00925 -0.01847 -1.11226 D18 3.13500 -0.00035 -0.00297 -0.00965 -0.01264 3.12236 D19 1.00800 -0.00020 0.00081 -0.01033 -0.00953 0.99847 D20 -1.64913 0.00383 0.06574 0.12866 0.19348 -1.45565 D21 1.68960 -0.00227 -0.04200 0.02167 -0.01931 1.67029 D22 0.45022 0.00367 0.06729 0.12923 0.19549 0.64571 D23 -2.49423 -0.00243 -0.04045 0.02223 -0.01730 -2.51154 D24 2.51399 0.00374 0.06767 0.12842 0.19512 2.70911 D25 -0.43047 -0.00236 -0.04007 0.02143 -0.01767 -0.44814 D26 -0.04509 0.00053 0.02606 0.04722 0.07459 0.02950 D27 3.01070 0.00610 0.09078 0.04188 0.13402 -3.13846 D28 -2.98380 -0.00569 -0.08036 -0.06285 -0.14456 -3.12836 D29 0.07200 -0.00013 -0.01564 -0.06819 -0.08514 -0.01314 Item Value Threshold Converged? Maximum Force 0.008798 0.000450 NO RMS Force 0.002554 0.000300 NO Maximum Displacement 0.262798 0.001800 NO RMS Displacement 0.078512 0.001200 NO Predicted change in Energy=-5.417791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019217 0.829604 0.845276 2 1 0 -0.568304 0.278401 1.554540 3 1 0 1.080597 0.854944 1.012313 4 6 0 -0.541558 1.459518 -0.169242 5 1 0 -1.610016 1.419910 -0.296130 6 6 0 0.211466 2.260727 -1.213587 7 1 0 0.446000 1.630022 -2.065299 8 1 0 1.152122 2.609536 -0.801495 9 6 0 -0.616755 3.472818 -1.711169 10 1 0 -0.862079 4.100391 -0.860849 11 1 0 -1.548366 3.120593 -2.140514 12 6 0 0.150912 4.280341 -2.735796 13 1 0 0.843796 5.001331 -2.339861 14 6 0 0.026402 4.133449 -4.040783 15 1 0 -0.665683 3.430238 -4.467400 16 1 0 0.595617 4.728807 -4.728889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073342 0.000000 3 H 1.074742 1.829013 0.000000 4 C 1.319282 2.089779 2.095941 0.000000 5 H 2.075010 2.411055 3.044767 1.076694 0.000000 6 C 2.514754 3.492876 2.772407 1.516456 2.206013 7 H 3.048648 3.994863 3.236534 2.144615 2.720534 8 H 2.676468 3.734295 2.524600 2.142624 3.049592 9 C 3.731816 4.568534 4.141451 2.537040 2.683902 10 H 3.792834 4.530785 4.220859 2.748684 2.839594 11 H 4.076872 4.763612 4.688808 2.767444 2.509557 12 C 4.974836 5.910987 5.161973 3.876048 4.151493 13 H 5.313034 6.282234 5.337197 4.378954 4.798396 14 C 5.898221 6.820756 6.115039 4.739338 4.905465 15 H 5.954570 6.797596 6.301498 4.730043 4.725745 16 H 6.826956 7.787317 6.942868 5.724666 5.955079 6 7 8 9 10 6 C 0.000000 7 H 1.085453 0.000000 8 H 1.084584 1.747929 0.000000 9 C 1.550065 2.156560 2.168339 0.000000 10 H 2.159001 3.043763 2.506627 1.084931 0.000000 11 H 2.166927 2.490975 3.057252 1.084572 1.751723 12 C 2.529748 2.749696 2.745092 1.513692 2.138681 13 H 3.029727 3.405782 2.860476 2.205633 2.430881 14 C 3.396230 3.216481 3.752672 2.505432 3.301889 15 H 3.567134 3.201047 4.173347 2.756993 3.673538 16 H 4.312348 4.088957 4.497270 3.486257 4.181091 11 12 13 14 15 11 H 0.000000 12 C 2.141709 0.000000 13 H 3.049485 1.075491 0.000000 14 C 2.667732 1.319118 2.077135 0.000000 15 H 2.507869 2.094744 3.045207 1.074937 0.000000 16 H 3.725950 2.090767 2.417296 1.073288 1.829081 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 -3.019693 -0.243941 -0.024961 2 1 0 -3.937058 0.313148 -0.037399 3 1 0 -3.099384 -1.303301 0.137757 4 6 0 -1.852688 0.350759 -0.182872 5 1 0 -1.813546 1.416346 -0.332076 6 6 0 -0.512127 -0.358113 -0.176829 7 1 0 -0.228181 -0.620850 -1.191005 8 1 0 -0.587198 -1.281652 0.386875 9 6 0 0.602052 0.530893 0.432249 10 1 0 0.316893 0.804255 1.442711 11 1 0 0.688825 1.445284 -0.144514 12 6 0 1.931568 -0.192355 0.456024 13 1 0 2.091773 -0.849901 1.291877 14 6 0 2.858844 -0.070980 -0.474298 15 1 0 2.733737 0.586752 -1.315267 16 1 0 3.786410 -0.607664 -0.414829 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1591485 1.3580536 1.3472866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7731799394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690134060 A.U. after 13 cycles Convg = 0.3293D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003195927 0.004125322 -0.002409112 2 1 0.000830510 -0.000960873 -0.000047374 3 1 -0.000220740 -0.000314713 0.000215584 4 6 0.003674252 -0.001066892 0.002037565 5 1 -0.000004470 -0.001368323 -0.000332400 6 6 -0.001138756 -0.000332007 0.002045978 7 1 -0.001086029 0.000150596 -0.000694478 8 1 0.000352079 -0.000461555 -0.000229137 9 6 0.001971605 0.001243388 -0.000958561 10 1 -0.000562799 -0.000141564 0.000104480 11 1 0.000259874 -0.000761496 -0.000249609 12 6 -0.002492082 -0.001526025 -0.002640403 13 1 0.001209943 -0.000327090 -0.000393943 14 6 -0.000409824 0.002854317 0.004563824 15 1 0.000320689 0.000146141 -0.000277068 16 1 0.000491676 -0.001259226 -0.000735346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563824 RMS 0.001578796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004183165 RMS 0.000897717 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 Update second derivatives using D2CorX and points 6 7 DE= -4.98D-03 DEPred=-5.42D-03 R= 9.19D-01 SS= 1.41D+00 RLast= 6.07D-01 DXNew= 2.4000D+00 1.8221D+00 Trust test= 9.19D-01 RLast= 6.07D-01 DXMaxT set to 1.82D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00237 0.00237 0.01261 0.02081 Eigenvalues --- 0.02681 0.02684 0.02732 0.03824 0.04087 Eigenvalues --- 0.04185 0.05350 0.05365 0.08993 0.09121 Eigenvalues --- 0.12502 0.12697 0.14605 0.15899 0.16000 Eigenvalues --- 0.16000 0.16000 0.17405 0.18713 0.21947 Eigenvalues --- 0.22001 0.23522 0.28429 0.28520 0.29254 Eigenvalues --- 0.37113 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37262 0.37453 Eigenvalues --- 0.53933 0.609631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87007767D-03 EMin= 2.18521030D-03 Quartic linear search produced a step of 0.16383. Iteration 1 RMS(Cart)= 0.13729848 RMS(Int)= 0.01173805 Iteration 2 RMS(Cart)= 0.01624023 RMS(Int)= 0.00038191 Iteration 3 RMS(Cart)= 0.00017916 RMS(Int)= 0.00035747 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02832 0.00001 0.00005 -0.00064 -0.00059 2.02773 R2 2.03097 -0.00019 0.00016 -0.00066 -0.00050 2.03047 R3 2.49308 -0.00418 0.00270 -0.01156 -0.00886 2.48422 R4 2.03466 0.00009 -0.00031 -0.00008 -0.00039 2.03426 R5 2.86569 -0.00113 0.00024 -0.00739 -0.00715 2.85854 R6 2.05121 0.00022 0.00056 0.00003 0.00059 2.05180 R7 2.04957 0.00007 0.00050 0.00015 0.00065 2.05022 R8 2.92920 -0.00005 0.00080 -0.00090 -0.00009 2.92911 R9 2.05022 0.00013 0.00065 -0.00020 0.00045 2.05068 R10 2.04954 0.00012 0.00053 0.00027 0.00079 2.05034 R11 2.86046 -0.00086 0.00009 -0.00592 -0.00583 2.85463 R12 2.03238 0.00042 -0.00042 0.00087 0.00044 2.03283 R13 2.49277 -0.00375 0.00251 -0.01058 -0.00807 2.48470 R14 2.03134 -0.00019 0.00018 -0.00069 -0.00051 2.03083 R15 2.02822 0.00003 0.00003 -0.00053 -0.00050 2.02772 A1 2.03753 -0.00086 0.00217 -0.00237 -0.00039 2.03715 A2 2.11844 0.00097 -0.00035 0.00456 0.00401 2.12246 A3 2.12708 -0.00009 -0.00136 -0.00198 -0.00353 2.12355 A4 2.08848 -0.00062 0.00243 -0.00048 0.00081 2.08929 A5 2.17825 0.00021 0.00116 -0.00348 -0.00346 2.17479 A6 2.01645 0.00041 -0.00039 0.00400 0.00248 2.01892 A7 1.91843 -0.00045 -0.00290 -0.00245 -0.00534 1.91309 A8 1.91657 -0.00046 0.00160 -0.00113 0.00046 1.91703 A9 1.94861 0.00176 0.00072 0.00819 0.00891 1.95752 A10 1.87298 0.00042 -0.00075 0.00182 0.00107 1.87405 A11 1.89434 -0.00069 0.00047 -0.00380 -0.00332 1.89101 A12 1.91123 -0.00062 0.00081 -0.00292 -0.00214 1.90909 A13 1.89816 -0.00032 0.00053 -0.00310 -0.00255 1.89561 A14 1.90931 -0.00008 0.00108 -0.00093 0.00015 1.90946 A15 1.94279 -0.00008 -0.00308 -0.00193 -0.00501 1.93779 A16 1.87957 0.00006 -0.00155 0.00097 -0.00060 1.87897 A17 1.91412 0.00032 0.00245 0.00354 0.00599 1.92010 A18 1.91868 0.00010 0.00062 0.00148 0.00209 1.92078 A19 2.02102 0.00032 -0.00068 0.00372 0.00184 2.02286 A20 2.16806 0.00053 0.00099 -0.00176 -0.00197 2.16609 A21 2.09400 -0.00085 0.00239 -0.00193 -0.00075 2.09325 A22 2.12497 -0.00011 -0.00122 -0.00198 -0.00345 2.12152 A23 2.12049 0.00102 -0.00045 0.00502 0.00431 2.12480 A24 2.03744 -0.00089 0.00211 -0.00248 -0.00061 2.03683 D1 -0.00479 0.00066 -0.01251 0.02901 0.01642 0.01163 D2 3.14009 0.00090 0.02419 0.01018 0.03446 -3.10864 D3 -3.12889 -0.00022 -0.02356 0.01437 -0.00928 -3.13817 D4 0.01599 0.00002 0.01313 -0.00446 0.00876 0.02475 D5 1.62221 0.00071 -0.00008 0.21239 0.21238 1.83458 D6 -0.43448 0.00075 0.00160 0.21231 0.21398 -0.22049 D7 -2.55776 0.00069 -0.00098 0.21131 0.21039 -2.34737 D8 -1.51622 0.00095 0.03557 0.19426 0.22976 -1.28646 D9 2.71028 0.00099 0.03725 0.19418 0.23137 2.94165 D10 0.58700 0.00092 0.03467 0.19318 0.22778 0.81478 D11 1.01410 -0.00012 0.00000 -0.01069 -0.01069 1.00341 D12 -1.03446 0.00003 0.00096 -0.00956 -0.00860 -1.04306 D13 3.12484 0.00002 0.00147 -0.00954 -0.00806 3.11678 D14 3.13136 -0.00004 -0.00285 -0.01110 -0.01395 3.11741 D15 1.08280 0.00012 -0.00189 -0.00997 -0.01186 1.07093 D16 -1.04109 0.00010 -0.00138 -0.00995 -0.01133 -1.05242 D17 -1.11226 -0.00027 -0.00303 -0.01270 -0.01573 -1.12799 D18 3.12236 -0.00012 -0.00207 -0.01157 -0.01364 3.10872 D19 0.99847 -0.00014 -0.00156 -0.01154 -0.01310 0.98537 D20 -1.45565 0.00089 0.03170 0.14699 0.17863 -1.27702 D21 1.67029 0.00044 -0.00316 0.14958 0.14649 1.81678 D22 0.64571 0.00065 0.03203 0.14422 0.17616 0.82187 D23 -2.51154 0.00020 -0.00283 0.14680 0.14402 -2.36751 D24 2.70911 0.00098 0.03197 0.14843 0.18034 2.88944 D25 -0.44814 0.00053 -0.00289 0.15102 0.14820 -0.29994 D26 0.02950 0.00011 0.01222 0.00307 0.01537 0.04487 D27 -3.13846 0.00129 0.02196 0.02914 0.05117 -3.08729 D28 -3.12836 -0.00034 -0.02368 0.00580 -0.01797 3.13686 D29 -0.01314 0.00083 -0.01395 0.03187 0.01784 0.00470 Item Value Threshold Converged? Maximum Force 0.004183 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.527332 0.001800 NO RMS Displacement 0.145492 0.001200 NO Predicted change in Energy=-1.373725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006517 0.937424 0.907020 2 1 0 -0.576238 0.342922 1.595043 3 1 0 1.016444 1.133996 1.170480 4 6 0 -0.532295 1.394822 -0.207654 5 1 0 -1.561796 1.181432 -0.438771 6 6 0 0.218037 2.202770 -1.243221 7 1 0 0.435506 1.578834 -2.104788 8 1 0 1.167197 2.533776 -0.835050 9 6 0 -0.592334 3.433447 -1.724140 10 1 0 -0.833266 4.047654 -0.862573 11 1 0 -1.527211 3.100471 -2.162705 12 6 0 0.193621 4.240291 -2.730724 13 1 0 1.011633 4.816330 -2.335473 14 6 0 -0.035302 4.228466 -4.025433 15 1 0 -0.842354 3.658855 -4.448656 16 1 0 0.578241 4.779140 -4.712239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073029 0.000000 3 H 1.074477 1.828302 0.000000 4 C 1.314593 2.087616 2.089469 0.000000 5 H 2.071131 2.410564 3.039615 1.076486 0.000000 6 C 2.505007 3.485060 2.757841 1.512672 2.204104 7 H 3.110912 4.029870 3.356003 2.137666 2.631113 8 H 2.638323 3.707392 2.450360 2.139887 3.071364 9 C 3.673733 4.535259 4.031683 2.541520 2.768321 10 H 3.672669 4.453198 4.005513 2.749003 2.987573 11 H 4.051480 4.757005 4.631126 2.778726 2.579895 12 C 4.917536 5.873195 5.054255 3.871631 4.206085 13 H 5.157159 6.162926 5.084418 4.314863 4.840713 14 C 5.929661 6.854182 6.138357 4.780374 4.947601 15 H 6.065317 6.898734 6.434651 4.817476 4.768061 16 H 6.832041 7.797092 6.934370 5.742663 5.982123 6 7 8 9 10 6 C 0.000000 7 H 1.085765 0.000000 8 H 1.084930 1.749148 0.000000 9 C 1.550016 2.154283 2.166989 0.000000 10 H 2.157250 3.041044 2.508872 1.085171 0.000000 11 H 2.167305 2.484148 3.056738 1.084992 1.751873 12 C 2.522846 2.744750 2.730132 1.510607 2.140466 13 H 2.941684 3.296439 2.735968 2.204270 2.482731 14 C 3.450845 3.306219 3.807430 2.497657 3.266975 15 H 3.676877 3.384247 4.285119 2.745234 3.607110 16 H 4.336071 4.130512 4.518973 3.479924 4.165016 11 12 13 14 15 11 H 0.000000 12 C 2.140817 0.000000 13 H 3.069161 1.075727 0.000000 14 C 2.639682 1.314845 2.073070 0.000000 15 H 2.450795 2.088685 3.040158 1.074666 0.000000 16 H 3.708232 2.089185 2.416243 1.073023 1.828279 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 -3.002728 -0.224639 -0.005753 2 1 0 -3.928678 0.296914 0.142534 3 1 0 -3.056229 -1.296001 -0.067563 4 6 0 -1.860535 0.416864 -0.115415 5 1 0 -1.843058 1.490930 -0.045434 6 6 0 -0.523811 -0.245464 -0.365747 7 1 0 -0.223555 -0.082296 -1.396333 8 1 0 -0.610666 -1.316958 -0.219356 9 6 0 0.587280 0.311849 0.560228 10 1 0 0.280279 0.173150 1.591785 11 1 0 0.697292 1.377755 0.390083 12 6 0 1.901657 -0.390486 0.313096 13 1 0 1.971814 -1.399124 0.680403 14 6 0 2.905760 0.136883 -0.352094 15 1 0 2.861923 1.140304 -0.734365 16 1 0 3.805136 -0.414716 -0.547644 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7662385 1.3575553 1.3445126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0384556968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691629962 A.U. after 13 cycles Convg = 0.7358D-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 -0.000076988 -0.000061050 0.001284495 2 1 0.000309260 0.000363341 0.000951123 3 1 -0.000044118 -0.000434521 0.000595643 4 6 0.001036603 0.000764572 -0.003007911 5 1 -0.000150678 -0.000630619 -0.000560436 6 6 -0.000185561 0.000073511 0.001240142 7 1 -0.000649881 0.000100567 -0.000570229 8 1 0.000138963 -0.000571725 0.000041569 9 6 -0.000241555 0.001721630 0.001011101 10 1 -0.000260237 0.000128893 0.000171950 11 1 0.000349891 -0.000193639 -0.000271612 12 6 -0.000510219 -0.002546772 0.001235260 13 1 0.000431043 0.000126111 0.000304372 14 6 0.000537488 0.000244443 -0.001112176 15 1 0.000112063 0.000338947 -0.000682549 16 1 -0.000796074 0.000576311 -0.000630742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007911 RMS 0.000841171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002521954 RMS 0.000666536 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 7 8 DE= -1.50D-03 DEPred=-1.37D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 6.78D-01 DXNew= 3.0644D+00 2.0346D+00 Trust test= 1.09D+00 RLast= 6.78D-01 DXMaxT set to 2.03D+00 Eigenvalues --- 0.00130 0.00237 0.00245 0.01267 0.02103 Eigenvalues --- 0.02682 0.02683 0.03000 0.03962 0.04112 Eigenvalues --- 0.04632 0.05366 0.05419 0.08956 0.09205 Eigenvalues --- 0.12475 0.12748 0.14807 0.15980 0.15993 Eigenvalues --- 0.16000 0.16012 0.17192 0.18763 0.21901 Eigenvalues --- 0.22078 0.23452 0.28446 0.28543 0.29300 Eigenvalues --- 0.37125 0.37165 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37260 0.37457 Eigenvalues --- 0.53934 0.660821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.32768688D-04. DIIS coeffs: 1.82046 -0.82046 Iteration 1 RMS(Cart)= 0.15854953 RMS(Int)= 0.08072066 Iteration 2 RMS(Cart)= 0.11087872 RMS(Int)= 0.01971672 Iteration 3 RMS(Cart)= 0.03181693 RMS(Int)= 0.00050690 Iteration 4 RMS(Cart)= 0.00068860 RMS(Int)= 0.00004683 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00004683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02773 0.00024 -0.00049 0.00138 0.00089 2.02862 R2 2.03047 0.00002 -0.00041 0.00068 0.00027 2.03074 R3 2.48422 0.00252 -0.00727 0.00940 0.00212 2.48634 R4 2.03426 0.00039 -0.00032 0.00250 0.00218 2.03644 R5 2.85854 -0.00104 -0.00587 -0.00561 -0.01147 2.84706 R6 2.05180 0.00026 0.00048 0.00114 0.00162 2.05342 R7 2.05022 -0.00004 0.00054 -0.00015 0.00039 2.05061 R8 2.92911 0.00050 -0.00008 0.00310 0.00303 2.93213 R9 2.05068 0.00027 0.00037 0.00114 0.00151 2.05218 R10 2.05034 -0.00013 0.00065 -0.00061 0.00004 2.05037 R11 2.85463 -0.00020 -0.00478 -0.00065 -0.00544 2.84920 R12 2.03283 0.00051 0.00037 0.00275 0.00311 2.03594 R13 2.48470 0.00240 -0.00662 0.00875 0.00213 2.48682 R14 2.03083 0.00000 -0.00042 0.00058 0.00016 2.03099 R15 2.02772 0.00024 -0.00041 0.00135 0.00094 2.02866 A1 2.03715 -0.00103 -0.00032 -0.01123 -0.01163 2.02552 A2 2.12246 0.00058 0.00329 0.00350 0.00671 2.12916 A3 2.12355 0.00046 -0.00290 0.00782 0.00484 2.12839 A4 2.08929 -0.00035 0.00066 -0.00273 -0.00210 2.08719 A5 2.17479 0.00102 -0.00284 0.01081 0.00793 2.18272 A6 2.01892 -0.00066 0.00203 -0.00793 -0.00593 2.01299 A7 1.91309 0.00021 -0.00438 0.00185 -0.00253 1.91056 A8 1.91703 -0.00003 0.00038 -0.00181 -0.00144 1.91559 A9 1.95752 -0.00044 0.00731 -0.00932 -0.00202 1.95550 A10 1.87405 0.00006 0.00088 0.00420 0.00507 1.87912 A11 1.89101 -0.00004 -0.00273 0.00081 -0.00192 1.88910 A12 1.90909 0.00026 -0.00175 0.00491 0.00314 1.91223 A13 1.89561 -0.00017 -0.00209 0.00096 -0.00112 1.89449 A14 1.90946 0.00006 0.00012 0.00091 0.00103 1.91049 A15 1.93779 0.00011 -0.00411 0.00073 -0.00338 1.93440 A16 1.87897 0.00009 -0.00049 0.00266 0.00216 1.88113 A17 1.92010 0.00014 0.00491 0.00029 0.00520 1.92530 A18 1.92078 -0.00024 0.00172 -0.00541 -0.00370 1.91708 A19 2.02286 -0.00104 0.00151 -0.01036 -0.00897 2.01389 A20 2.16609 0.00180 -0.00162 0.01691 0.01517 2.18126 A21 2.09325 -0.00074 -0.00062 -0.00526 -0.00600 2.08725 A22 2.12152 0.00053 -0.00283 0.00870 0.00571 2.12723 A23 2.12480 0.00048 0.00354 0.00245 0.00583 2.13064 A24 2.03683 -0.00101 -0.00050 -0.01085 -0.01151 2.02532 D1 0.01163 -0.00036 0.01347 -0.03182 -0.01835 -0.00672 D2 -3.10864 -0.00080 0.02827 -0.04071 -0.01244 -3.12107 D3 -3.13817 0.00016 -0.00761 -0.01929 -0.02691 3.11811 D4 0.02475 -0.00027 0.00719 -0.02818 -0.02100 0.00375 D5 1.83458 0.00093 0.17425 0.28679 0.46103 2.29562 D6 -0.22049 0.00075 0.17557 0.28165 0.45722 0.23673 D7 -2.34737 0.00074 0.17262 0.28299 0.45560 -1.89177 D8 -1.28646 0.00051 0.18851 0.27817 0.46668 -0.81977 D9 2.94165 0.00033 0.18983 0.27304 0.46287 -2.87866 D10 0.81478 0.00032 0.18688 0.27437 0.46125 1.27602 D11 1.00341 -0.00004 -0.00877 0.02620 0.01743 1.02084 D12 -1.04306 -0.00009 -0.00706 0.02196 0.01490 -1.02816 D13 3.11678 0.00009 -0.00662 0.02765 0.02103 3.13781 D14 3.11741 -0.00008 -0.01145 0.02316 0.01170 3.12911 D15 1.07093 -0.00013 -0.00973 0.01891 0.00918 1.08011 D16 -1.05242 0.00006 -0.00929 0.02460 0.01531 -1.03711 D17 -1.12799 0.00011 -0.01290 0.03131 0.01841 -1.10958 D18 3.10872 0.00006 -0.01119 0.02707 0.01588 3.12460 D19 0.98537 0.00024 -0.01075 0.03276 0.02202 1.00739 D20 -1.27702 0.00005 0.14656 0.09756 0.24414 -1.03289 D21 1.81678 0.00060 0.12019 0.12888 0.24908 2.06586 D22 0.82187 0.00000 0.14453 0.09943 0.24396 1.06583 D23 -2.36751 0.00055 0.11817 0.13075 0.24890 -2.11861 D24 2.88944 0.00006 0.14796 0.09956 0.24752 3.13697 D25 -0.29994 0.00061 0.12159 0.13088 0.25247 -0.04747 D26 0.04487 -0.00017 0.01261 -0.02799 -0.01539 0.02948 D27 -3.08729 -0.00104 0.04199 -0.06790 -0.02592 -3.11321 D28 3.13686 0.00040 -0.01474 0.00443 -0.01030 3.12656 D29 0.00470 -0.00047 0.01464 -0.03548 -0.02083 -0.01613 Item Value Threshold Converged? Maximum Force 0.002522 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.993807 0.001800 NO RMS Displacement 0.285578 0.001200 NO Predicted change in Energy=-1.150278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131915 1.151668 0.985001 2 1 0 -0.688323 0.540019 1.669616 3 1 0 0.722378 1.659896 1.393284 4 6 0 -0.465015 1.258427 -0.283368 5 1 0 -1.316921 0.714645 -0.657349 6 6 0 0.279214 2.074741 -1.307867 7 1 0 0.450253 1.472508 -2.196016 8 1 0 1.248313 2.362842 -0.913702 9 6 0 -0.509659 3.343695 -1.726141 10 1 0 -0.694489 3.943309 -0.839782 11 1 0 -1.471313 3.052860 -2.135879 12 6 0 0.261116 4.142109 -2.746774 13 1 0 1.232991 4.481895 -2.429374 14 6 0 -0.148671 4.397323 -3.970996 15 1 0 -1.105163 4.064162 -4.330466 16 1 0 0.450572 4.950532 -4.669072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073500 0.000000 3 H 1.074620 1.822241 0.000000 4 C 1.315717 2.092874 2.093380 0.000000 5 H 2.071845 2.416692 3.042587 1.077638 0.000000 6 C 2.505660 3.486675 2.768520 1.506600 2.195605 7 H 3.249728 4.136304 3.604475 2.131143 2.462673 8 H 2.641410 3.707664 2.468385 2.133670 3.059852 9 C 3.506845 4.407231 3.752853 2.536125 2.950575 10 H 3.382245 4.228416 3.494005 2.751517 3.293170 11 H 3.892096 4.627012 4.382650 2.768470 2.770765 12 C 4.798266 5.777628 4.849146 3.861510 4.313167 13 H 4.960981 6.002628 4.778819 4.228393 4.882037 14 C 5.924227 6.854672 6.085041 4.852973 5.089909 15 H 6.138731 6.970963 6.471608 4.965979 4.975529 16 H 6.836607 7.805682 6.903211 5.805544 6.095957 6 7 8 9 10 6 C 0.000000 7 H 1.086623 0.000000 8 H 1.085136 1.753261 0.000000 9 C 1.551618 2.154892 2.170851 0.000000 10 H 2.158413 3.042148 2.505558 1.085969 0.000000 11 H 2.169486 2.488684 3.060426 1.085012 1.753916 12 C 2.518887 2.732376 2.738704 1.507730 2.142270 13 H 2.821676 3.118260 2.605356 2.197012 2.555788 14 C 3.559456 3.473299 3.929087 2.505956 3.210692 15 H 3.874326 3.700252 4.484152 2.766985 3.516835 16 H 4.426877 4.267629 4.629831 3.487809 4.121787 11 12 13 14 15 11 H 0.000000 12 C 2.135642 0.000000 13 H 3.072709 1.077375 0.000000 14 C 2.631466 1.315971 2.071893 0.000000 15 H 2.443974 2.093054 3.042304 1.074752 0.000000 16 H 3.702954 2.093961 2.418274 1.073519 1.822256 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 -2.934326 0.233020 -0.193446 2 1 0 -3.868993 -0.239056 -0.429971 3 1 0 -2.914533 1.304821 -0.268683 4 6 0 -1.880275 -0.457976 0.184195 5 1 0 -1.948865 -1.530199 0.267495 6 6 0 -0.545441 0.133488 0.555992 7 1 0 -0.209158 -0.294259 1.496574 8 1 0 -0.645740 1.204540 0.698501 9 6 0 0.536387 -0.148419 -0.519970 10 1 0 0.199430 0.266078 -1.465476 11 1 0 0.647543 -1.220006 -0.648794 12 6 0 1.858098 0.459162 -0.123515 13 1 0 1.850161 1.526345 0.024111 14 6 0 2.965865 -0.218232 0.090425 15 1 0 3.011572 -1.284983 -0.032227 16 1 0 3.876735 0.260462 0.396385 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7997327 1.3666333 1.3512294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1948668107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692182655 A.U. after 13 cycles Convg = 0.3479D-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 0.000723449 -0.000150714 0.000789117 2 1 -0.000797171 0.000718384 -0.000148090 3 1 0.000207406 0.000306724 -0.000276228 4 6 -0.000674931 -0.004160617 -0.001088647 5 1 -0.000790368 0.001582202 0.000936130 6 6 0.001240588 -0.000332593 -0.000269758 7 1 0.000482354 0.000734095 0.000632907 8 1 -0.000318651 0.000858200 -0.000311899 9 6 -0.000892277 -0.000168548 -0.000137983 10 1 0.000447470 -0.000144475 -0.000226132 11 1 -0.000095123 0.000157306 0.000587057 12 6 0.001674597 -0.000656442 -0.001023365 13 1 -0.000662589 0.001048249 0.000327598 14 6 -0.000718559 0.000120057 -0.000618231 15 1 -0.000101799 -0.000069064 0.000309449 16 1 0.000275604 0.000157238 0.000518076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160617 RMS 0.000891584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001871561 RMS 0.000639583 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 8 9 DE= -5.53D-04 DEPred=-1.15D-03 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.28D+00 DXMaxT set to 2.03D+00 Eigenvalues --- 0.00192 0.00239 0.00249 0.01283 0.02128 Eigenvalues --- 0.02682 0.02700 0.02994 0.03983 0.04148 Eigenvalues --- 0.04561 0.05374 0.05417 0.08921 0.09220 Eigenvalues --- 0.12451 0.12733 0.14836 0.15993 0.16000 Eigenvalues --- 0.16002 0.16053 0.17228 0.18784 0.21961 Eigenvalues --- 0.22244 0.23547 0.28438 0.28553 0.29428 Eigenvalues --- 0.37135 0.37179 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37245 0.37260 0.37463 Eigenvalues --- 0.53935 0.658311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.00121229D-04. DIIS coeffs: 0.70174 0.03145 0.26682 Iteration 1 RMS(Cart)= 0.10100169 RMS(Int)= 0.00538797 Iteration 2 RMS(Cart)= 0.00675885 RMS(Int)= 0.00007034 Iteration 3 RMS(Cart)= 0.00002469 RMS(Int)= 0.00006717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02862 -0.00009 -0.00011 -0.00007 -0.00018 2.02844 R2 2.03074 0.00020 0.00005 0.00032 0.00038 2.03111 R3 2.48634 0.00031 0.00173 -0.00096 0.00077 2.48712 R4 2.03644 -0.00050 -0.00054 -0.00073 -0.00128 2.03516 R5 2.84706 0.00173 0.00533 0.00305 0.00838 2.85544 R6 2.05342 -0.00085 -0.00064 -0.00138 -0.00202 2.05140 R7 2.05061 -0.00017 -0.00029 -0.00027 -0.00056 2.05005 R8 2.93213 0.00047 -0.00088 0.00132 0.00044 2.93257 R9 2.05218 -0.00034 -0.00057 -0.00049 -0.00106 2.05113 R10 2.05037 -0.00018 -0.00022 -0.00028 -0.00051 2.04987 R11 2.84920 0.00089 0.00318 0.00147 0.00465 2.85385 R12 2.03594 -0.00017 -0.00105 0.00012 -0.00093 2.03501 R13 2.48682 0.00002 0.00152 -0.00118 0.00034 2.48717 R14 2.03099 0.00001 0.00009 -0.00005 0.00003 2.03102 R15 2.02866 -0.00010 -0.00015 -0.00008 -0.00023 2.02843 A1 2.02552 0.00056 0.00357 0.00015 0.00374 2.02925 A2 2.12916 -0.00028 -0.00307 0.00087 -0.00219 2.12698 A3 2.12839 -0.00027 -0.00050 -0.00096 -0.00144 2.12695 A4 2.08719 0.00019 0.00041 -0.00093 -0.00083 2.08636 A5 2.18272 -0.00121 -0.00144 -0.00295 -0.00470 2.17801 A6 2.01299 0.00104 0.00111 0.00482 0.00562 2.01861 A7 1.91056 0.00080 0.00218 0.00459 0.00676 1.91732 A8 1.91559 0.00106 0.00031 0.00395 0.00424 1.91983 A9 1.95550 -0.00187 -0.00177 -0.00449 -0.00626 1.94924 A10 1.87912 -0.00028 -0.00180 0.00053 -0.00128 1.87784 A11 1.88910 0.00040 0.00146 -0.00068 0.00079 1.88989 A12 1.91223 -0.00006 -0.00037 -0.00377 -0.00413 1.90810 A13 1.89449 -0.00049 0.00102 -0.00359 -0.00257 1.89192 A14 1.91049 -0.00056 -0.00035 -0.00105 -0.00143 1.90907 A15 1.93440 0.00169 0.00234 0.00650 0.00884 1.94324 A16 1.88113 0.00018 -0.00048 -0.00146 -0.00195 1.87918 A17 1.92530 -0.00068 -0.00315 -0.00261 -0.00575 1.91956 A18 1.91708 -0.00019 0.00054 0.00193 0.00247 1.91955 A19 2.01389 0.00025 0.00218 0.00141 0.00360 2.01749 A20 2.18126 -0.00035 -0.00400 0.00033 -0.00367 2.17759 A21 2.08725 0.00013 0.00199 -0.00149 0.00050 2.08775 A22 2.12723 -0.00005 -0.00078 0.00000 -0.00076 2.12647 A23 2.13064 -0.00055 -0.00289 -0.00029 -0.00317 2.12747 A24 2.02532 0.00060 0.00360 0.00030 0.00391 2.02923 D1 -0.00672 -0.00019 0.00109 0.01132 0.01236 0.00565 D2 -3.12107 -0.00152 -0.00548 -0.03231 -0.03775 3.12436 D3 3.11811 0.00071 0.01050 0.01571 0.02617 -3.13891 D4 0.00375 -0.00061 0.00393 -0.02792 -0.02395 -0.02019 D5 2.29562 0.00060 -0.19418 0.04223 -0.15191 2.14371 D6 0.23673 -0.00017 -0.19347 0.03652 -0.15694 0.07979 D7 -1.89177 0.00043 -0.19202 0.04158 -0.15042 -2.04219 D8 -0.81977 -0.00067 -0.20050 0.00032 -0.20019 -1.01997 D9 -2.87866 -0.00143 -0.19979 -0.00539 -0.20522 -3.08388 D10 1.27602 -0.00083 -0.19835 -0.00033 -0.19870 1.07732 D11 1.02084 -0.00005 -0.00235 0.00864 0.00630 1.02715 D12 -1.02816 0.00032 -0.00215 0.01304 0.01089 -1.01726 D13 3.13781 -0.00015 -0.00412 0.00713 0.00301 3.14082 D14 3.12911 0.00004 0.00023 0.01110 0.01134 3.14045 D15 1.08011 0.00041 0.00043 0.01550 0.01593 1.09604 D16 -1.03711 -0.00006 -0.00154 0.00959 0.00805 -1.02906 D17 -1.10958 -0.00010 -0.00129 0.00928 0.00798 -1.10160 D18 3.12460 0.00028 -0.00110 0.01368 0.01257 3.13717 D19 1.00739 -0.00020 -0.00307 0.00777 0.00469 1.01207 D20 -1.03289 -0.00048 -0.12048 0.02416 -0.09632 -1.12920 D21 2.06586 0.00022 -0.11338 0.03117 -0.08219 1.98367 D22 1.06583 -0.00044 -0.11977 0.02218 -0.09759 0.96823 D23 -2.11861 0.00026 -0.11267 0.02919 -0.08347 -2.20208 D24 3.13697 -0.00075 -0.12194 0.01997 -0.10199 3.03498 D25 -0.04747 -0.00005 -0.11484 0.02698 -0.08787 -0.13533 D26 0.02948 -0.00029 0.00049 -0.00864 -0.00814 0.02133 D27 -3.11321 -0.00052 -0.00592 0.00584 -0.00007 -3.11329 D28 3.12656 0.00043 0.00787 -0.00128 0.00657 3.13313 D29 -0.01613 0.00021 0.00145 0.01320 0.01464 -0.00149 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.383602 0.001800 NO RMS Displacement 0.101292 0.001200 NO Predicted change in Energy=-3.305995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089706 1.073228 0.966942 2 1 0 -0.675972 0.497746 1.657818 3 1 0 0.842877 1.456903 1.338854 4 6 0 -0.488970 1.293942 -0.267588 5 1 0 -1.431764 0.893593 -0.600313 6 6 0 0.271444 2.110243 -1.286730 7 1 0 0.470251 1.507765 -2.167596 8 1 0 1.227767 2.417622 -0.877052 9 6 0 -0.526690 3.366485 -1.726137 10 1 0 -0.727538 3.969774 -0.846468 11 1 0 -1.481321 3.059876 -2.140069 12 6 0 0.240570 4.176940 -2.743561 13 1 0 1.159365 4.615116 -2.392143 14 6 0 -0.122070 4.344431 -3.997634 15 1 0 -1.027539 3.916746 -4.387942 16 1 0 0.472663 4.910223 -4.689267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073404 0.000000 3 H 1.074819 1.824451 0.000000 4 C 1.316127 2.091909 2.093090 0.000000 5 H 2.071153 2.413933 3.041657 1.076962 0.000000 6 C 2.506964 3.488281 2.765335 1.511035 2.202799 7 H 3.213675 4.119194 3.526561 2.139126 2.539931 8 H 2.635042 3.706172 2.445682 2.140395 3.077719 9 C 3.564080 4.438818 3.862174 2.534605 2.863885 10 H 3.476387 4.281248 3.681896 2.748107 3.165346 11 H 3.941685 4.651563 4.480438 2.758526 2.658211 12 C 4.848706 5.809359 4.942417 3.869670 4.262697 13 H 5.038711 6.059982 4.898451 4.273283 4.875895 14 C 5.945488 6.862064 6.143862 4.832529 5.016510 15 H 6.135137 6.954450 6.507340 4.913906 4.863022 16 H 6.857951 7.815037 6.957063 5.792536 6.039843 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 H 1.084837 1.751335 0.000000 9 C 1.551851 2.154906 2.167812 0.000000 10 H 2.156305 3.039994 2.496664 1.085410 0.000000 11 H 2.168450 2.493680 3.057264 1.084744 1.752001 12 C 2.528744 2.740252 2.748384 1.510191 2.139885 13 H 2.878322 3.190757 2.670050 2.201233 2.523089 14 C 3.534890 3.427325 3.908028 2.505951 3.230604 15 H 3.816848 3.602291 4.433974 2.763845 3.554553 16 H 4.411081 4.235038 4.616950 3.487402 4.134250 11 12 13 14 15 11 H 0.000000 12 C 2.139379 0.000000 13 H 3.074986 1.076883 0.000000 14 C 2.635943 1.316153 2.071943 0.000000 15 H 2.448076 2.092795 3.041954 1.074770 0.000000 16 H 3.706784 2.092210 2.415662 1.073398 1.824390 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 2.967229 0.217630 0.126140 2 1 0 3.884594 -0.279870 0.377397 3 1 0 2.994259 1.292104 0.122795 4 6 0 1.871405 -0.450745 -0.164783 5 1 0 1.885846 -1.527472 -0.147548 6 6 0 0.541609 0.180369 -0.506197 7 1 0 0.210757 -0.161823 -1.481836 8 1 0 0.644508 1.259227 -0.554662 9 6 0 -0.550449 -0.185168 0.534011 10 1 0 -0.220972 0.155166 1.510603 11 1 0 -0.657229 -1.263665 0.579955 12 6 0 -1.875523 0.450256 0.186030 13 1 0 -1.897680 1.526475 0.216716 14 6 0 -2.955255 -0.212709 -0.170221 15 1 0 -2.970639 -1.286193 -0.220485 16 1 0 -3.867542 0.288255 -0.432808 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9721158 1.3599160 1.3423215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9683792996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692503480 A.U. after 12 cycles Convg = 0.3879D-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 0.000306597 0.000069765 0.000169004 2 1 0.000028901 -0.000122746 -0.000085901 3 1 -0.000144202 0.000037842 -0.000085297 4 6 0.000064362 0.001563531 -0.000127412 5 1 0.000232468 -0.000090715 -0.000504290 6 6 0.000346382 -0.001066557 0.000102656 7 1 -0.000075745 -0.000070830 -0.000168152 8 1 -0.000057503 -0.000280712 0.000272548 9 6 -0.000487502 0.000635113 0.000115320 10 1 0.000005011 0.000106187 0.000106512 11 1 0.000002532 0.000080255 -0.000167340 12 6 0.000094154 -0.001030045 0.000029389 13 1 -0.000182261 0.000171126 0.000286634 14 6 0.000121060 -0.000607942 -0.000264357 15 1 -0.000094813 0.000249716 0.000145945 16 1 -0.000159441 0.000356014 0.000174742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563531 RMS 0.000384100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001460661 RMS 0.000302682 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.21D-04 DEPred=-3.31D-04 R= 9.70D-01 SS= 1.41D+00 RLast= 4.97D-01 DXNew= 3.4217D+00 1.4914D+00 Trust test= 9.70D-01 RLast= 4.97D-01 DXMaxT set to 2.03D+00 Eigenvalues --- 0.00193 0.00242 0.00246 0.01352 0.02091 Eigenvalues --- 0.02678 0.02808 0.02994 0.03910 0.04095 Eigenvalues --- 0.04430 0.05357 0.05430 0.08985 0.09170 Eigenvalues --- 0.12517 0.12725 0.14809 0.15994 0.16000 Eigenvalues --- 0.16002 0.16188 0.17208 0.18818 0.21670 Eigenvalues --- 0.21975 0.23348 0.28457 0.28586 0.30368 Eigenvalues --- 0.37133 0.37171 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37244 0.37269 0.37464 Eigenvalues --- 0.53931 0.658341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.59268424D-05. DIIS coeffs: 0.74091 0.25432 -0.14654 0.15132 Iteration 1 RMS(Cart)= 0.01047785 RMS(Int)= 0.00005032 Iteration 2 RMS(Cart)= 0.00008283 RMS(Int)= 0.00001247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02844 -0.00001 0.00013 -0.00016 -0.00003 2.02841 R2 2.03111 -0.00014 -0.00002 -0.00022 -0.00024 2.03087 R3 2.48712 0.00006 0.00113 -0.00118 -0.00005 2.48707 R4 2.03516 -0.00001 0.00038 -0.00060 -0.00022 2.03495 R5 2.85544 -0.00146 -0.00103 -0.00196 -0.00300 2.85245 R6 2.05140 0.00016 0.00043 -0.00030 0.00012 2.05152 R7 2.05005 -0.00003 0.00005 -0.00012 -0.00007 2.04997 R8 2.93257 0.00021 -0.00011 0.00085 0.00074 2.93331 R9 2.05113 0.00014 0.00020 0.00003 0.00023 2.05136 R10 2.04987 0.00004 0.00001 0.00005 0.00007 2.04993 R11 2.85385 -0.00083 -0.00030 -0.00146 -0.00175 2.85209 R12 2.03501 0.00001 0.00016 -0.00021 -0.00005 2.03496 R13 2.48717 -0.00002 0.00112 -0.00131 -0.00019 2.48698 R14 2.03102 -0.00007 0.00007 -0.00023 -0.00016 2.03086 R15 2.02843 -0.00001 0.00013 -0.00018 -0.00005 2.02838 A1 2.02925 0.00008 -0.00085 0.00130 0.00046 2.02971 A2 2.12698 -0.00003 -0.00007 0.00021 0.00015 2.12713 A3 2.12695 -0.00005 0.00088 -0.00152 -0.00063 2.12632 A4 2.08636 0.00043 0.00010 0.00170 0.00185 2.08821 A5 2.17801 0.00004 0.00170 -0.00233 -0.00057 2.17744 A6 2.01861 -0.00047 -0.00180 0.00060 -0.00115 2.01746 A7 1.91732 0.00036 -0.00093 0.00331 0.00238 1.91970 A8 1.91983 0.00001 -0.00116 -0.00007 -0.00123 1.91860 A9 1.94924 -0.00103 0.00028 -0.00460 -0.00432 1.94491 A10 1.87784 -0.00009 0.00015 0.00117 0.00132 1.87916 A11 1.88989 0.00027 0.00031 0.00086 0.00116 1.89105 A12 1.90810 0.00051 0.00138 -0.00044 0.00093 1.90903 A13 1.89192 0.00008 0.00106 -0.00141 -0.00035 1.89156 A14 1.90907 0.00021 0.00034 0.00041 0.00076 1.90983 A15 1.94324 -0.00033 -0.00152 0.00148 -0.00003 1.94321 A16 1.87918 -0.00002 0.00058 -0.00030 0.00029 1.87947 A17 1.91956 0.00010 0.00056 -0.00080 -0.00024 1.91931 A18 1.91955 -0.00003 -0.00094 0.00053 -0.00040 1.91915 A19 2.01749 -0.00023 -0.00117 0.00077 -0.00042 2.01706 A20 2.17759 0.00001 0.00118 -0.00147 -0.00032 2.17727 A21 2.08775 0.00022 0.00001 0.00102 0.00101 2.08876 A22 2.12647 -0.00001 0.00069 -0.00101 -0.00031 2.12616 A23 2.12747 -0.00008 0.00014 -0.00035 -0.00020 2.12726 A24 2.02923 0.00009 -0.00087 0.00139 0.00053 2.02976 D1 0.00565 0.00002 -0.00560 0.00509 -0.00050 0.00515 D2 3.12436 0.00023 0.00463 0.00390 0.00852 3.13288 D3 -3.13891 -0.00004 -0.00525 0.00134 -0.00390 3.14038 D4 -0.02019 0.00017 0.00498 0.00015 0.00513 -0.01507 D5 2.14371 0.00006 0.00502 0.00791 0.01293 2.15664 D6 0.07979 -0.00006 0.00610 0.00451 0.01061 0.09041 D7 -2.04219 -0.00003 0.00496 0.00822 0.01317 -2.02902 D8 -1.01997 0.00027 0.01487 0.00678 0.02166 -0.99831 D9 -3.08388 0.00015 0.01595 0.00338 0.01934 -3.06454 D10 1.07732 0.00018 0.01481 0.00709 0.02190 1.09922 D11 1.02715 -0.00005 -0.00010 -0.00060 -0.00070 1.02645 D12 -1.01726 -0.00019 -0.00159 0.00033 -0.00126 -1.01853 D13 3.14082 -0.00008 0.00034 -0.00159 -0.00126 3.13957 D14 3.14045 -0.00006 -0.00088 0.00120 0.00032 3.14077 D15 1.09604 -0.00020 -0.00238 0.00213 -0.00024 1.09580 D16 -1.02906 -0.00009 -0.00044 0.00021 -0.00023 -1.02929 D17 -1.10160 0.00027 0.00022 0.00284 0.00307 -1.09853 D18 3.13717 0.00012 -0.00127 0.00377 0.00250 3.13968 D19 1.01207 0.00024 0.00066 0.00185 0.00251 1.01459 D20 -1.12920 -0.00010 -0.00324 -0.00381 -0.00705 -1.13626 D21 1.98367 0.00018 -0.00206 0.00914 0.00707 1.99074 D22 0.96823 -0.00015 -0.00253 -0.00515 -0.00768 0.96055 D23 -2.20208 0.00013 -0.00135 0.00780 0.00645 -2.19564 D24 3.03498 -0.00013 -0.00205 -0.00568 -0.00772 3.02726 D25 -0.13533 0.00016 -0.00087 0.00727 0.00641 -0.12893 D26 0.02133 0.00011 -0.00014 -0.00143 -0.00158 0.01976 D27 -3.11329 -0.00050 -0.00760 -0.00562 -0.01322 -3.12651 D28 3.13313 0.00040 0.00106 0.01200 0.01306 -3.13699 D29 -0.00149 -0.00022 -0.00639 0.00781 0.00142 -0.00007 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.039510 0.001800 NO RMS Displacement 0.010485 0.001200 NO Predicted change in Energy=-2.964887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095526 1.083976 0.968365 2 1 0 -0.680027 0.505989 1.658619 3 1 0 0.831602 1.477811 1.342916 4 6 0 -0.488612 1.293141 -0.270123 5 1 0 -1.423939 0.880847 -0.608911 6 6 0 0.274717 2.102628 -1.290170 7 1 0 0.470435 1.499620 -2.171445 8 1 0 1.231882 2.406456 -0.879910 9 6 0 -0.521638 3.361560 -1.726479 10 1 0 -0.718331 3.964477 -0.845466 11 1 0 -1.478184 3.058454 -2.138657 12 6 0 0.244740 4.170739 -2.744206 13 1 0 1.161898 4.611758 -2.392157 14 6 0 -0.124646 4.346425 -3.995080 15 1 0 -1.034880 3.925630 -4.381538 16 1 0 0.463876 4.921121 -4.684642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073388 0.000000 3 H 1.074691 1.824590 0.000000 4 C 1.316100 2.091959 2.092597 0.000000 5 H 2.072135 2.415702 3.041950 1.076847 0.000000 6 C 2.505137 3.486568 2.762908 1.509450 2.200521 7 H 3.217371 4.120711 3.532938 2.139493 2.532398 8 H 2.631935 3.702878 2.442040 2.138086 3.074786 9 C 3.554031 4.431508 3.847201 2.529905 2.866538 10 H 3.460513 4.270017 3.657160 2.742230 3.172162 11 H 3.932415 4.644506 4.467090 2.754451 2.661773 12 C 4.840151 5.802625 4.929588 3.865160 4.262319 13 H 5.031845 6.054652 4.886869 4.270882 4.877112 14 C 5.939714 6.857238 6.134946 4.830147 5.016426 15 H 6.130158 6.950062 6.499611 4.912447 4.863618 16 H 6.855151 7.812738 6.951480 5.792880 6.041461 6 7 8 9 10 6 C 0.000000 7 H 1.085620 0.000000 8 H 1.084799 1.752203 0.000000 9 C 1.552242 2.156159 2.168810 0.000000 10 H 2.156475 3.040873 2.496387 1.085533 0.000000 11 H 2.169376 2.495627 3.058432 1.084779 1.752312 12 C 2.528280 2.741144 2.750044 1.509263 2.138987 13 H 2.880486 3.195660 2.674911 2.200095 2.519224 14 C 3.537040 3.432793 3.912535 2.504818 3.227757 15 H 3.820331 3.610541 4.439313 2.762413 3.550424 16 H 4.416121 4.245336 4.624864 3.486288 4.129414 11 12 13 14 15 11 H 0.000000 12 C 2.138303 0.000000 13 H 3.073606 1.076855 0.000000 14 C 2.633865 1.316054 2.072428 0.000000 15 H 2.445205 2.092454 3.042079 1.074684 0.000000 16 H 3.704480 2.091982 2.416285 1.073373 1.824595 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 2.961818 0.218828 0.133931 2 1 0 3.880445 -0.275779 0.386221 3 1 0 2.984683 1.293273 0.131632 4 6 0 1.869662 -0.452823 -0.163052 5 1 0 1.886607 -1.529468 -0.150893 6 6 0 0.542875 0.174453 -0.516038 7 1 0 0.211471 -0.179931 -1.487198 8 1 0 0.648159 1.252394 -0.577272 9 6 0 -0.547618 -0.177907 0.530920 10 1 0 -0.216332 0.175514 1.502375 11 1 0 -0.654878 -1.255677 0.591351 12 6 0 -1.872487 0.452654 0.177381 13 1 0 -1.896004 1.528991 0.201109 14 6 0 -2.954648 -0.215437 -0.161115 15 1 0 -2.970914 -1.289549 -0.192139 16 1 0 -3.870843 0.281614 -0.417352 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9513248 1.3624727 1.3449040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0635277865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692527324 A.U. after 10 cycles Convg = 0.4599D-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 0.000102907 -0.000133896 0.000109555 2 1 -0.000101348 0.000146071 0.000035872 3 1 -0.000050428 0.000022023 -0.000011149 4 6 0.000399881 0.000005650 -0.000159345 5 1 -0.000012037 0.000015840 -0.000181127 6 6 -0.000040616 -0.000088078 0.000242012 7 1 -0.000139307 -0.000055167 0.000008527 8 1 0.000006459 -0.000084209 0.000018279 9 6 -0.000020653 0.000247945 -0.000080487 10 1 0.000030319 0.000024379 0.000020211 11 1 0.000040221 -0.000051145 -0.000053295 12 6 -0.000373994 0.000183492 0.000203866 13 1 0.000135029 -0.000235692 0.000019302 14 6 -0.000058344 0.000074097 -0.000164398 15 1 0.000065590 -0.000082933 -0.000019233 16 1 0.000016324 0.000011622 0.000011410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399881 RMS 0.000129719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000340625 RMS 0.000093573 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.38D-05 DEPred=-2.96D-05 R= 8.04D-01 SS= 1.41D+00 RLast= 5.12D-02 DXNew= 3.4217D+00 1.5351D-01 Trust test= 8.04D-01 RLast= 5.12D-02 DXMaxT set to 2.03D+00 Eigenvalues --- 0.00187 0.00239 0.00248 0.01678 0.02078 Eigenvalues --- 0.02684 0.02974 0.03436 0.03954 0.04267 Eigenvalues --- 0.04356 0.05322 0.05394 0.08983 0.09139 Eigenvalues --- 0.12541 0.12790 0.14817 0.15835 0.15999 Eigenvalues --- 0.16001 0.16006 0.17131 0.18648 0.21170 Eigenvalues --- 0.21974 0.23646 0.27730 0.28541 0.30013 Eigenvalues --- 0.37135 0.37171 0.37221 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37252 0.37260 0.37481 Eigenvalues --- 0.53944 0.659621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.20255598D-06. DIIS coeffs: 0.81811 0.20527 0.05651 -0.10901 0.02912 Iteration 1 RMS(Cart)= 0.01628836 RMS(Int)= 0.00011120 Iteration 2 RMS(Cart)= 0.00016956 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02841 0.00000 0.00009 -0.00007 0.00002 2.02843 R2 2.03087 -0.00004 0.00009 -0.00019 -0.00011 2.03077 R3 2.48707 0.00011 0.00046 -0.00033 0.00012 2.48719 R4 2.03495 0.00006 0.00020 -0.00010 0.00009 2.03504 R5 2.85245 -0.00034 0.00003 -0.00165 -0.00162 2.85083 R6 2.05152 0.00000 0.00004 -0.00005 -0.00001 2.05151 R7 2.04997 -0.00001 0.00001 -0.00004 -0.00003 2.04994 R8 2.93331 0.00024 0.00012 0.00090 0.00102 2.93433 R9 2.05136 0.00002 0.00004 0.00009 0.00013 2.05149 R10 2.04993 0.00000 -0.00004 0.00006 0.00002 2.04995 R11 2.85209 -0.00017 0.00016 -0.00103 -0.00086 2.85123 R12 2.03496 0.00002 0.00022 -0.00010 0.00012 2.03508 R13 2.48698 0.00016 0.00045 -0.00029 0.00016 2.48714 R14 2.03086 -0.00002 0.00006 -0.00012 -0.00006 2.03080 R15 2.02838 0.00001 0.00009 -0.00006 0.00003 2.02841 A1 2.02971 0.00002 -0.00091 0.00086 -0.00005 2.02966 A2 2.12713 -0.00002 0.00034 -0.00023 0.00011 2.12724 A3 2.12632 0.00000 0.00057 -0.00061 -0.00004 2.12628 A4 2.08821 0.00007 -0.00055 0.00123 0.00068 2.08889 A5 2.17744 0.00020 0.00073 -0.00002 0.00070 2.17814 A6 2.01746 -0.00027 -0.00021 -0.00124 -0.00145 2.01601 A7 1.91970 -0.00006 -0.00032 0.00012 -0.00020 1.91950 A8 1.91860 0.00000 0.00019 -0.00013 0.00007 1.91866 A9 1.94491 -0.00004 0.00022 -0.00175 -0.00154 1.94338 A10 1.87916 0.00002 0.00010 0.00081 0.00091 1.88007 A11 1.89105 0.00003 -0.00025 0.00039 0.00014 1.89119 A12 1.90903 0.00006 0.00005 0.00067 0.00071 1.90974 A13 1.89156 -0.00003 -0.00001 -0.00047 -0.00049 1.89108 A14 1.90983 -0.00002 -0.00009 0.00009 0.00000 1.90982 A15 1.94321 0.00003 0.00009 0.00028 0.00036 1.94357 A16 1.87947 0.00004 0.00009 0.00038 0.00047 1.87994 A17 1.91931 -0.00001 0.00015 -0.00036 -0.00021 1.91910 A18 1.91915 -0.00002 -0.00023 0.00009 -0.00014 1.91901 A19 2.01706 -0.00017 -0.00061 -0.00046 -0.00108 2.01599 A20 2.17727 0.00016 0.00124 -0.00027 0.00097 2.17824 A21 2.08876 0.00001 -0.00063 0.00068 0.00005 2.08881 A22 2.12616 0.00001 0.00060 -0.00046 0.00014 2.12629 A23 2.12726 -0.00003 0.00030 -0.00038 -0.00007 2.12719 A24 2.02976 0.00002 -0.00091 0.00084 -0.00006 2.02970 D1 0.00515 -0.00011 -0.00156 -0.00010 -0.00166 0.00348 D2 3.13288 -0.00020 -0.00443 -0.00316 -0.00760 3.12529 D3 3.14038 0.00008 -0.00056 0.00358 0.00303 -3.13978 D4 -0.01507 -0.00001 -0.00342 0.00052 -0.00291 -0.01798 D5 2.15664 0.00010 0.02474 0.00450 0.02924 2.18588 D6 0.09041 0.00011 0.02470 0.00352 0.02821 0.11862 D7 -2.02902 0.00007 0.02436 0.00393 0.02829 -2.00073 D8 -0.99831 0.00002 0.02197 0.00157 0.02355 -0.97476 D9 -3.06454 0.00003 0.02193 0.00059 0.02251 -3.04202 D10 1.09922 -0.00001 0.02159 0.00100 0.02259 1.12181 D11 1.02645 0.00004 0.00198 -0.00011 0.00186 1.02831 D12 -1.01853 0.00002 0.00193 -0.00035 0.00157 -1.01695 D13 3.13957 0.00003 0.00221 -0.00070 0.00151 3.14108 D14 3.14077 -0.00004 0.00155 -0.00080 0.00075 3.14152 D15 1.09580 -0.00007 0.00150 -0.00104 0.00046 1.09626 D16 -1.02929 -0.00005 0.00178 -0.00139 0.00039 -1.02890 D17 -1.09853 0.00003 0.00156 0.00075 0.00231 -1.09623 D18 3.13968 0.00001 0.00150 0.00051 0.00202 -3.14149 D19 1.01459 0.00002 0.00179 0.00016 0.00195 1.01654 D20 -1.13626 0.00008 0.01333 0.00043 0.01377 -1.12249 D21 1.99074 -0.00003 0.01243 -0.00293 0.00949 2.00023 D22 0.96055 0.00007 0.01348 -0.00022 0.01325 0.97381 D23 -2.19564 -0.00005 0.01257 -0.00359 0.00898 -2.18666 D24 3.02726 0.00010 0.01354 0.00008 0.01362 3.04088 D25 -0.12893 -0.00002 0.01263 -0.00329 0.00935 -0.11958 D26 0.01976 -0.00003 -0.00158 0.00141 -0.00017 0.01958 D27 -3.12651 0.00006 -0.00116 0.00241 0.00126 -3.12525 D28 -3.13699 -0.00015 -0.00252 -0.00210 -0.00462 3.14157 D29 -0.00007 -0.00006 -0.00210 -0.00109 -0.00319 -0.00326 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.057056 0.001800 NO RMS Displacement 0.016297 0.001200 NO Predicted change in Energy=-9.146113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103317 1.096403 0.970311 2 1 0 -0.690980 0.522225 1.661077 3 1 0 0.812938 1.508003 1.352283 4 6 0 -0.482422 1.284688 -0.275931 5 1 0 -1.408444 0.857568 -0.621991 6 6 0 0.280268 2.094658 -1.294804 7 1 0 0.472281 1.493526 -2.178168 8 1 0 1.238727 2.395695 -0.885556 9 6 0 -0.516412 3.356034 -1.725348 10 1 0 -0.708428 3.957041 -0.841918 11 1 0 -1.474938 3.055084 -2.134516 12 6 0 0.246478 4.166691 -2.743841 13 1 0 1.171962 4.594499 -2.397121 14 6 0 -0.131899 4.354928 -3.990281 15 1 0 -1.048378 3.944055 -4.372543 16 1 0 0.455932 4.929532 -4.680536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073399 0.000000 3 H 1.074635 1.824522 0.000000 4 C 1.316165 2.092091 2.092584 0.000000 5 H 2.072637 2.416528 3.042263 1.076897 0.000000 6 C 2.504875 3.486130 2.763145 1.508592 2.198822 7 H 3.225203 4.127517 3.546877 2.138592 2.522549 8 H 2.633152 3.703917 2.444835 2.137367 3.072917 9 C 3.541632 4.419142 3.828080 2.528327 2.873229 10 H 3.439998 4.250088 3.623101 2.740965 3.185141 11 H 3.918893 4.629955 4.448101 2.752041 2.668563 12 C 4.831558 5.793467 4.916068 3.863653 4.265127 13 H 5.020220 6.043421 4.869639 4.265124 4.875883 14 C 5.935172 6.851279 6.127045 4.831732 5.020604 15 H 6.127671 6.945590 6.494034 4.916785 4.870595 16 H 6.851110 7.807420 6.944726 5.793612 6.043888 6 7 8 9 10 6 C 0.000000 7 H 1.085615 0.000000 8 H 1.084782 1.752768 0.000000 9 C 1.552783 2.156732 2.169796 0.000000 10 H 2.156640 3.041141 2.496221 1.085600 0.000000 11 H 2.169857 2.496404 3.059195 1.084787 1.752676 12 C 2.528670 2.741676 2.752128 1.508806 2.138483 13 H 2.873921 3.186460 2.669087 2.199019 2.522078 14 C 3.541792 3.440408 3.918740 2.505107 3.225351 15 H 3.828583 3.623918 4.448297 2.763404 3.546977 16 H 4.419338 4.250677 4.629792 3.486329 4.127525 11 12 13 14 15 11 H 0.000000 12 C 2.137808 0.000000 13 H 3.073246 1.076919 0.000000 14 C 2.633859 1.316136 2.072585 0.000000 15 H 2.445606 2.092580 3.042249 1.074651 0.000000 16 H 3.704597 2.092029 2.416388 1.073391 1.824547 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 -2.955799 0.219420 -0.146195 2 1 0 -3.872598 -0.273224 -0.408806 3 1 0 -2.973862 1.293881 -0.153196 4 6 0 -1.870004 -0.454471 0.168784 5 1 0 -1.890114 -1.531164 0.162990 6 6 0 -0.543869 0.168623 0.527909 7 1 0 -0.209999 -0.200051 1.492880 8 1 0 -0.649930 1.245483 0.604575 9 6 0 0.543721 -0.169202 -0.527627 10 1 0 0.209722 0.199444 -1.492547 11 1 0 0.649770 -1.246057 -0.604427 12 6 0 1.869985 0.454461 -0.169067 13 1 0 1.889979 1.531184 -0.164360 14 6 0 2.955930 -0.218893 0.146423 15 1 0 2.974661 -1.293361 0.152958 16 1 0 3.872594 0.274234 0.408565 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8999248 1.3642045 1.3469979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1078543840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692534904 A.U. after 12 cycles Convg = 0.3823D-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 -0.000092827 0.000075837 0.000062878 2 1 -0.000004745 -0.000016723 -0.000041988 3 1 0.000064043 -0.000055863 -0.000038566 4 6 -0.000106403 -0.000039317 0.000144718 5 1 0.000004786 -0.000079173 -0.000008604 6 6 0.000117986 -0.000003066 -0.000040603 7 1 -0.000007145 0.000046772 0.000019281 8 1 0.000006668 0.000049411 -0.000078379 9 6 -0.000068701 0.000133031 0.000006594 10 1 -0.000004469 -0.000052832 0.000004773 11 1 0.000016585 -0.000043742 0.000037772 12 6 0.000079534 -0.000058861 -0.000065794 13 1 0.000002096 0.000021006 0.000003673 14 6 -0.000004685 0.000021104 -0.000053738 15 1 -0.000009713 -0.000012282 0.000016392 16 1 0.000006991 0.000014698 0.000031590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144718 RMS 0.000054907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000210190 RMS 0.000039321 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -7.58D-06 DEPred=-9.15D-06 R= 8.29D-01 SS= 1.41D+00 RLast= 7.06D-02 DXNew= 3.4217D+00 2.1169D-01 Trust test= 8.29D-01 RLast= 7.06D-02 DXMaxT set to 2.03D+00 Eigenvalues --- 0.00185 0.00241 0.00247 0.01705 0.02051 Eigenvalues --- 0.02703 0.02971 0.03565 0.03957 0.04261 Eigenvalues --- 0.04353 0.05336 0.05398 0.08971 0.09274 Eigenvalues --- 0.12544 0.12821 0.14814 0.15924 0.15999 Eigenvalues --- 0.16003 0.16020 0.16962 0.18524 0.21123 Eigenvalues --- 0.21973 0.23527 0.28134 0.28645 0.31461 Eigenvalues --- 0.37133 0.37172 0.37217 0.37228 0.37230 Eigenvalues --- 0.37231 0.37235 0.37249 0.37264 0.37539 Eigenvalues --- 0.53949 0.659891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.86937772D-07. DIIS coeffs: 0.73068 0.24464 0.04272 0.00771 -0.02574 Iteration 1 RMS(Cart)= 0.00106979 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02843 -0.00002 0.00002 -0.00004 -0.00003 2.02840 R2 2.03077 0.00002 0.00005 -0.00001 0.00003 2.03080 R3 2.48719 -0.00003 0.00004 -0.00008 -0.00004 2.48715 R4 2.03504 0.00003 0.00001 0.00006 0.00007 2.03511 R5 2.85083 0.00021 0.00037 0.00011 0.00047 2.85130 R6 2.05151 -0.00004 0.00000 -0.00008 -0.00008 2.05143 R7 2.04994 -0.00001 0.00001 -0.00003 -0.00002 2.04992 R8 2.93433 0.00001 -0.00021 0.00029 0.00008 2.93442 R9 2.05149 -0.00002 -0.00002 -0.00002 -0.00004 2.05145 R10 2.04995 -0.00002 -0.00001 -0.00002 -0.00003 2.04992 R11 2.85123 0.00008 0.00022 -0.00006 0.00016 2.85139 R12 2.03508 0.00001 0.00003 0.00000 0.00004 2.03512 R13 2.48714 0.00001 0.00002 -0.00001 0.00001 2.48715 R14 2.03080 0.00001 0.00003 -0.00001 0.00001 2.03081 R15 2.02841 -0.00001 0.00001 -0.00002 -0.00001 2.02840 A1 2.02966 0.00004 -0.00023 0.00039 0.00016 2.02982 A2 2.12724 -0.00003 0.00010 -0.00025 -0.00015 2.12709 A3 2.12628 -0.00001 0.00013 -0.00014 -0.00002 2.12626 A4 2.08889 -0.00004 -0.00030 0.00013 -0.00017 2.08872 A5 2.17814 0.00004 -0.00005 0.00029 0.00024 2.17837 A6 2.01601 0.00000 0.00037 -0.00042 -0.00006 2.01595 A7 1.91950 0.00000 0.00005 -0.00014 -0.00008 1.91941 A8 1.91866 0.00007 0.00005 0.00061 0.00066 1.91932 A9 1.94338 0.00000 0.00036 -0.00033 0.00002 1.94340 A10 1.88007 -0.00001 -0.00017 0.00008 -0.00009 1.87998 A11 1.89119 -0.00002 -0.00010 -0.00020 -0.00030 1.89089 A12 1.90974 -0.00005 -0.00021 -0.00002 -0.00022 1.90952 A13 1.89108 -0.00002 0.00006 -0.00025 -0.00018 1.89089 A14 1.90982 -0.00003 -0.00002 -0.00031 -0.00033 1.90950 A15 1.94357 -0.00004 -0.00003 -0.00011 -0.00014 1.94344 A16 1.87994 0.00000 -0.00011 0.00015 0.00003 1.87997 A17 1.91910 0.00004 0.00009 0.00024 0.00033 1.91943 A18 1.91901 0.00005 0.00000 0.00028 0.00028 1.91929 A19 2.01599 0.00000 0.00013 -0.00022 -0.00009 2.01590 A20 2.17824 0.00002 0.00007 0.00012 0.00019 2.17842 A21 2.08881 -0.00002 -0.00018 0.00010 -0.00008 2.08873 A22 2.12629 -0.00001 0.00010 -0.00012 -0.00001 2.12628 A23 2.12719 -0.00003 0.00012 -0.00024 -0.00012 2.12707 A24 2.02970 0.00003 -0.00022 0.00036 0.00013 2.02983 D1 0.00348 0.00001 0.00021 -0.00056 -0.00035 0.00314 D2 3.12529 0.00003 0.00083 -0.00021 0.00062 3.12591 D3 -3.13978 -0.00009 -0.00094 -0.00155 -0.00249 3.14092 D4 -0.01798 -0.00006 -0.00032 -0.00121 -0.00152 -0.01950 D5 2.18588 0.00000 0.00093 0.00035 0.00129 2.18717 D6 0.11862 -0.00003 0.00108 -0.00003 0.00105 0.11966 D7 -2.00073 -0.00002 0.00107 -0.00021 0.00087 -1.99987 D8 -0.97476 0.00003 0.00153 0.00069 0.00221 -0.97255 D9 -3.04202 0.00000 0.00167 0.00030 0.00198 -3.04005 D10 1.12181 0.00001 0.00167 0.00013 0.00180 1.12361 D11 1.02831 0.00001 0.00008 0.00040 0.00047 1.02878 D12 -1.01695 0.00003 0.00019 0.00053 0.00072 -1.01623 D13 3.14108 0.00002 0.00022 0.00046 0.00068 -3.14143 D14 3.14152 0.00000 0.00030 -0.00011 0.00019 -3.14148 D15 1.09626 0.00003 0.00041 0.00002 0.00043 1.09669 D16 -1.02890 0.00002 0.00044 -0.00005 0.00039 -1.02851 D17 -1.09623 -0.00005 -0.00008 -0.00014 -0.00022 -1.09645 D18 -3.14149 -0.00002 0.00003 -0.00001 0.00002 -3.14147 D19 1.01654 -0.00003 0.00006 -0.00008 -0.00002 1.01652 D20 -1.12249 -0.00001 0.00101 -0.00026 0.00075 -1.12174 D21 2.00023 0.00001 0.00220 -0.00041 0.00179 2.00202 D22 0.97381 -0.00003 0.00114 -0.00049 0.00065 0.97446 D23 -2.18666 -0.00001 0.00233 -0.00063 0.00169 -2.18497 D24 3.04088 0.00002 0.00105 0.00001 0.00107 3.04195 D25 -0.11958 0.00004 0.00224 -0.00014 0.00210 -0.11748 D26 0.01958 -0.00001 -0.00046 -0.00025 -0.00071 0.01888 D27 -3.12525 -0.00003 -0.00068 -0.00034 -0.00102 -3.12627 D28 3.14157 0.00001 0.00078 -0.00041 0.00037 -3.14124 D29 -0.00326 0.00000 0.00055 -0.00050 0.00005 -0.00321 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003253 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-5.021001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104250 1.096998 0.970978 2 1 0 -0.692018 0.522210 1.661124 3 1 0 0.812061 1.508214 1.353280 4 6 0 -0.482279 1.284549 -0.275678 5 1 0 -1.407307 0.855847 -0.622558 6 6 0 0.280728 2.094694 -1.294545 7 1 0 0.472672 1.493617 -2.177909 8 1 0 1.239246 2.396074 -0.885714 9 6 0 -0.515999 3.355973 -1.725441 10 1 0 -0.707847 3.957116 -0.842093 11 1 0 -1.474563 3.054578 -2.134150 12 6 0 0.246893 4.166062 -2.744511 13 1 0 1.172866 4.593251 -2.398273 14 6 0 -0.132436 4.355483 -3.990490 15 1 0 -1.049567 3.945567 -4.372233 16 1 0 0.455166 4.930399 -4.680671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.074653 1.824617 0.000000 4 C 1.316143 2.091974 2.092569 0.000000 5 H 2.072551 2.416228 3.042222 1.076935 0.000000 6 C 2.505235 3.486391 2.763558 1.508843 2.199039 7 H 3.225776 4.127749 3.547491 2.138720 2.521942 8 H 2.634366 3.705068 2.446196 2.138055 3.073402 9 C 3.541635 4.419279 3.828379 2.528586 2.874268 10 H 3.439742 4.250286 3.623107 2.741226 3.186740 11 H 3.918124 4.629187 4.447702 2.751644 2.669055 12 C 4.831905 5.793862 4.916855 3.863929 4.265746 13 H 5.020623 6.043995 4.870501 4.265257 4.876335 14 C 5.935881 6.851851 6.128205 4.832479 5.021526 15 H 6.128448 6.946122 6.495217 4.917784 4.871798 16 H 6.851937 7.808107 6.946027 5.794393 6.044756 6 7 8 9 10 6 C 0.000000 7 H 1.085573 0.000000 8 H 1.084772 1.752664 0.000000 9 C 1.552827 2.156518 2.169663 0.000000 10 H 2.156526 3.040864 2.495982 1.085579 0.000000 11 H 2.169645 2.496044 3.058918 1.084770 1.752667 12 C 2.528658 2.741163 2.751863 1.508891 2.138780 13 H 2.873484 3.185367 2.668301 2.199051 2.522587 14 C 3.542596 3.441204 3.919239 2.505312 3.225244 15 H 3.829827 3.625511 4.449204 2.763661 3.546660 16 H 4.420124 4.251541 4.630258 3.486455 4.127295 11 12 13 14 15 11 H 0.000000 12 C 2.138071 0.000000 13 H 3.073460 1.076938 0.000000 14 C 2.634323 1.316144 2.072559 0.000000 15 H 2.446119 2.092584 3.042239 1.074657 0.000000 16 H 3.705041 2.091962 2.416217 1.073385 1.824623 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 2.956012 -0.218958 -0.147219 2 1 0 3.872726 0.274384 -0.408759 3 1 0 2.974575 -1.293425 -0.154739 4 6 0 1.870271 0.454242 0.169325 5 1 0 1.890669 1.530980 0.166198 6 6 0 0.543990 -0.169415 0.527982 7 1 0 0.209989 0.198718 1.493067 8 1 0 0.649507 -1.246361 0.604021 9 6 0 -0.543713 0.169236 -0.527238 10 1 0 -0.209767 -0.198999 -1.492310 11 1 0 -0.649122 1.246186 -0.603352 12 6 0 -1.870116 -0.454232 -0.168497 13 1 0 -1.890122 -1.530973 -0.163515 14 6 0 -2.956427 0.219127 0.145746 15 1 0 -2.975320 1.293602 0.151665 16 1 0 -3.873242 -0.274111 0.407131 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9036570 1.3639093 1.3467009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0962064628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535263 A.U. after 13 cycles Convg = 0.3871D-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 0.000029438 -0.000031559 0.000016353 2 1 -0.000011197 0.000005674 -0.000014132 3 1 -0.000002917 0.000021437 -0.000003807 4 6 -0.000028985 -0.000017253 0.000014584 5 1 -0.000007562 0.000012701 0.000002295 6 6 0.000043855 -0.000034280 -0.000019219 7 1 0.000004340 0.000004569 0.000011420 8 1 -0.000007905 0.000006988 -0.000005454 9 6 -0.000028261 0.000026757 -0.000009559 10 1 0.000002653 -0.000004072 -0.000014956 11 1 0.000003846 -0.000001029 0.000007388 12 6 0.000007902 0.000022417 0.000013697 13 1 0.000001496 -0.000001786 -0.000001292 14 6 -0.000017461 0.000004451 -0.000019857 15 1 -0.000001859 -0.000005788 0.000010662 16 1 0.000012617 -0.000009227 0.000011880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043855 RMS 0.000015983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036118 RMS 0.000008993 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.60D-07 DEPred=-5.02D-07 R= 7.16D-01 Trust test= 7.16D-01 RLast= 6.48D-03 DXMaxT set to 2.03D+00 Eigenvalues --- 0.00203 0.00241 0.00247 0.01720 0.02056 Eigenvalues --- 0.02720 0.03170 0.03939 0.04245 0.04295 Eigenvalues --- 0.04352 0.05344 0.05399 0.08980 0.09316 Eigenvalues --- 0.12537 0.12792 0.14924 0.15891 0.15998 Eigenvalues --- 0.16005 0.16018 0.16609 0.18666 0.21239 Eigenvalues --- 0.21953 0.23267 0.28262 0.28730 0.31702 Eigenvalues --- 0.37119 0.37143 0.37221 0.37226 0.37230 Eigenvalues --- 0.37231 0.37239 0.37246 0.37282 0.37435 Eigenvalues --- 0.53988 0.659991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.51318839D-08. DIIS coeffs: 0.88093 0.09615 0.01493 0.00979 -0.00179 Iteration 1 RMS(Cart)= 0.00074831 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 -0.00001 0.00000 -0.00002 -0.00002 2.02839 R2 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 R3 2.48715 0.00000 0.00000 0.00001 0.00001 2.48716 R4 2.03511 0.00000 -0.00001 0.00002 0.00000 2.03512 R5 2.85130 0.00003 0.00002 0.00008 0.00010 2.85140 R6 2.05143 -0.00001 0.00001 -0.00003 -0.00003 2.05141 R7 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R8 2.93442 0.00004 -0.00004 0.00014 0.00010 2.93452 R9 2.05145 -0.00001 0.00000 -0.00003 -0.00004 2.05141 R10 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R11 2.85139 0.00000 0.00002 -0.00003 0.00000 2.85139 R12 2.03512 0.00000 -0.00001 0.00001 0.00000 2.03512 R13 2.48715 0.00000 0.00000 0.00001 0.00001 2.48716 R14 2.03081 0.00000 0.00000 0.00000 0.00000 2.03081 R15 2.02840 -0.00001 0.00000 -0.00002 -0.00001 2.02839 A1 2.02982 0.00002 -0.00001 0.00013 0.00012 2.02994 A2 2.12709 -0.00001 0.00001 -0.00010 -0.00009 2.12700 A3 2.12626 0.00000 0.00001 -0.00003 -0.00003 2.12624 A4 2.08872 0.00001 -0.00001 0.00005 0.00003 2.08875 A5 2.17837 -0.00001 -0.00005 0.00001 -0.00004 2.17833 A6 2.01595 0.00000 0.00006 -0.00005 0.00001 2.01596 A7 1.91941 0.00000 0.00001 0.00003 0.00004 1.91945 A8 1.91932 0.00001 -0.00006 0.00010 0.00004 1.91936 A9 1.94340 -0.00001 0.00006 -0.00008 -0.00003 1.94337 A10 1.87998 0.00000 -0.00002 0.00000 -0.00002 1.87996 A11 1.89089 0.00001 0.00002 0.00001 0.00004 1.89093 A12 1.90952 0.00000 0.00000 -0.00006 -0.00006 1.90946 A13 1.89089 0.00001 0.00003 0.00001 0.00004 1.89093 A14 1.90950 0.00000 0.00003 -0.00006 -0.00003 1.90946 A15 1.94344 0.00000 0.00002 -0.00007 -0.00004 1.94339 A16 1.87997 0.00000 -0.00002 0.00001 -0.00001 1.87997 A17 1.91943 0.00000 -0.00004 0.00003 -0.00001 1.91942 A18 1.91929 0.00001 -0.00002 0.00008 0.00006 1.91934 A19 2.01590 0.00001 0.00005 0.00000 0.00005 2.01594 A20 2.17842 -0.00002 -0.00005 -0.00004 -0.00009 2.17833 A21 2.08873 0.00001 0.00000 0.00004 0.00004 2.08877 A22 2.12628 -0.00001 0.00000 -0.00004 -0.00004 2.12624 A23 2.12707 -0.00001 0.00001 -0.00008 -0.00007 2.12700 A24 2.02983 0.00002 -0.00001 0.00013 0.00012 2.02995 D1 0.00314 0.00000 0.00011 -0.00019 -0.00008 0.00306 D2 3.12591 -0.00001 -0.00004 0.00002 -0.00001 3.12590 D3 3.14092 0.00002 0.00030 0.00012 0.00043 3.14135 D4 -0.01950 0.00001 0.00016 0.00033 0.00050 -0.01900 D5 2.18717 0.00000 -0.00120 -0.00017 -0.00137 2.18579 D6 0.11966 -0.00001 -0.00114 -0.00025 -0.00139 0.11827 D7 -1.99987 0.00000 -0.00113 -0.00019 -0.00132 -2.00119 D8 -0.97255 0.00000 -0.00134 0.00003 -0.00130 -0.97385 D9 -3.04005 -0.00001 -0.00127 -0.00005 -0.00133 -3.04137 D10 1.12361 0.00000 -0.00126 0.00001 -0.00125 1.12236 D11 1.02878 0.00000 -0.00008 -0.00007 -0.00015 1.02863 D12 -1.01623 0.00000 -0.00009 -0.00006 -0.00015 -1.01638 D13 -3.14143 0.00000 -0.00010 -0.00007 -0.00017 3.14158 D14 -3.14148 0.00000 -0.00002 -0.00008 -0.00010 -3.14158 D15 1.09669 0.00000 -0.00003 -0.00007 -0.00010 1.09659 D16 -1.02851 0.00000 -0.00004 -0.00008 -0.00012 -1.02863 D17 -1.09645 0.00000 -0.00004 -0.00010 -0.00014 -1.09659 D18 -3.14147 0.00000 -0.00005 -0.00009 -0.00014 3.14158 D19 1.01652 0.00000 -0.00005 -0.00010 -0.00016 1.01637 D20 -1.12174 0.00000 -0.00052 0.00011 -0.00041 -1.12214 D21 2.00202 -0.00001 -0.00063 0.00001 -0.00063 2.00140 D22 0.97446 0.00000 -0.00050 0.00010 -0.00040 0.97406 D23 -2.18497 0.00000 -0.00061 -0.00001 -0.00062 -2.18558 D24 3.04195 0.00000 -0.00056 0.00018 -0.00038 3.04157 D25 -0.11748 0.00000 -0.00067 0.00008 -0.00060 -0.11808 D26 0.01888 0.00000 0.00009 0.00009 0.00018 0.01905 D27 -3.12627 0.00001 0.00020 0.00013 0.00033 -3.12595 D28 -3.14124 0.00000 -0.00003 -0.00002 -0.00005 -3.14129 D29 -0.00321 0.00001 0.00008 0.00002 0.00010 -0.00311 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002356 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-3.378780D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103769 1.096339 0.970823 2 1 0 -0.691601 0.521654 1.660987 3 1 0 0.812932 1.506984 1.352819 4 6 0 -0.482503 1.284885 -0.275477 5 1 0 -1.408087 0.857093 -0.622005 6 6 0 0.280536 2.095002 -1.294422 7 1 0 0.472623 1.493868 -2.177699 8 1 0 1.238985 2.396556 -0.885581 9 6 0 -0.516301 3.356225 -1.725475 10 1 0 -0.708380 3.957371 -0.842205 11 1 0 -1.474747 3.054678 -2.134325 12 6 0 0.246717 4.166366 -2.744408 13 1 0 1.172393 4.593995 -2.397925 14 6 0 -0.132139 4.355107 -3.990639 15 1 0 -1.048958 3.944666 -4.372565 16 1 0 0.455666 4.929842 -4.680787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073376 0.000000 3 H 1.074658 1.824681 0.000000 4 C 1.316150 2.091921 2.092564 0.000000 5 H 2.072579 2.416180 3.042238 1.076937 0.000000 6 C 2.505264 3.486390 2.763529 1.508896 2.199093 7 H 3.225438 4.127485 3.546906 2.138783 2.522447 8 H 2.634348 3.705055 2.446077 2.138121 3.073501 9 C 3.542215 4.419689 3.829157 2.528653 2.873776 10 H 3.440657 4.250929 3.624488 2.741237 3.185875 11 H 3.918752 4.629678 4.448483 2.751733 2.668508 12 C 4.832271 5.794124 4.917335 3.863976 4.265472 13 H 5.021020 6.044270 4.871029 4.265404 4.876187 14 C 5.936032 6.851951 6.128418 4.832334 5.021139 15 H 6.128469 6.946111 6.495302 4.917463 4.871219 16 H 6.851963 7.808100 6.946077 5.794189 6.044383 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084762 1.752634 0.000000 9 C 1.552881 2.156582 2.169658 0.000000 10 H 2.156589 3.040914 2.496048 1.085559 0.000000 11 H 2.169663 2.496049 3.058894 1.084762 1.752640 12 C 2.528666 2.741247 2.751738 1.508890 2.138754 13 H 2.873689 3.185743 2.668399 2.199079 2.522471 14 C 3.542311 3.440810 3.918837 2.505257 3.225351 15 H 3.829332 3.624783 4.448639 2.763525 3.546773 16 H 4.419780 4.251076 4.629764 3.486381 4.127398 11 12 13 14 15 11 H 0.000000 12 C 2.138104 0.000000 13 H 3.073488 1.076937 0.000000 14 C 2.634315 1.316148 2.072585 0.000000 15 H 2.446036 2.092563 3.042241 1.074657 0.000000 16 H 3.705024 2.091917 2.416185 1.073377 1.824682 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 2.956280 -0.218951 -0.146600 2 1 0 3.872936 0.274556 -0.407997 3 1 0 2.974951 -1.293422 -0.153970 4 6 0 1.870233 0.454160 0.169113 5 1 0 1.890356 1.530903 0.165494 6 6 0 0.543921 -0.169701 0.527526 7 1 0 0.210034 0.197760 1.492892 8 1 0 0.649352 -1.246700 0.602803 9 6 0 -0.543894 0.169696 -0.527418 10 1 0 -0.210021 -0.197774 -1.492785 11 1 0 -0.649338 1.246694 -0.602694 12 6 0 -1.870211 -0.454159 -0.169040 13 1 0 -1.890273 -1.530903 -0.165238 14 6 0 -2.956320 0.218956 0.146441 15 1 0 -2.975056 1.293426 0.153575 16 1 0 -3.872993 -0.274551 0.407782 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044703 1.3638621 1.3466423 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0942596536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535298 A.U. after 8 cycles Convg = 0.4652D-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 -0.000001160 0.000008593 0.000005707 2 1 -0.000001232 -0.000002342 -0.000002567 3 1 -0.000000265 -0.000002650 -0.000004525 4 6 0.000008055 -0.000005930 -0.000000808 5 1 0.000001222 0.000003188 -0.000000786 6 6 0.000004971 -0.000007112 0.000002426 7 1 -0.000003109 0.000000200 0.000001670 8 1 -0.000002355 -0.000001182 0.000003244 9 6 -0.000007250 0.000010890 -0.000002588 10 1 0.000001545 -0.000003059 0.000000554 11 1 0.000001311 0.000000532 -0.000000904 12 6 -0.000003494 0.000000606 0.000000471 13 1 -0.000000554 -0.000001771 -0.000000757 14 6 -0.000001153 0.000000693 -0.000006068 15 1 0.000001646 -0.000000888 0.000003284 16 1 0.000001824 0.000000231 0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010890 RMS 0.000003656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010228 RMS 0.000002209 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -3.48D-08 DEPred=-3.38D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.61D-03 DXMaxT set to 2.03D+00 Eigenvalues --- 0.00192 0.00242 0.00247 0.01747 0.02130 Eigenvalues --- 0.02726 0.03212 0.03918 0.04250 0.04332 Eigenvalues --- 0.04529 0.05343 0.05413 0.08959 0.09251 Eigenvalues --- 0.12601 0.12928 0.14570 0.15601 0.15967 Eigenvalues --- 0.16001 0.16019 0.16319 0.18719 0.21444 Eigenvalues --- 0.22021 0.23317 0.27516 0.28835 0.32387 Eigenvalues --- 0.36937 0.37137 0.37221 0.37228 0.37230 Eigenvalues --- 0.37230 0.37240 0.37244 0.37296 0.37616 Eigenvalues --- 0.54007 0.659971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.97481 0.02071 0.00255 -0.00001 0.00194 Iteration 1 RMS(Cart)= 0.00012069 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R2 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03511 R5 2.85140 -0.00001 0.00000 -0.00002 -0.00002 2.85138 R6 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R7 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93452 0.00001 -0.00001 0.00005 0.00004 2.93456 R9 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R10 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R11 2.85139 0.00000 0.00000 -0.00001 0.00000 2.85139 R12 2.03512 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R14 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02994 0.00000 0.00000 0.00004 0.00003 2.02998 A2 2.12700 0.00000 0.00000 -0.00002 -0.00002 2.12698 A3 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A4 2.08875 0.00000 0.00000 0.00002 0.00001 2.08877 A5 2.17833 0.00000 0.00000 0.00001 0.00001 2.17834 A6 2.01596 0.00000 0.00001 -0.00003 -0.00002 2.01594 A7 1.91945 0.00000 0.00000 -0.00001 -0.00001 1.91944 A8 1.91936 0.00000 0.00000 -0.00002 -0.00002 1.91934 A9 1.94337 0.00000 0.00001 -0.00001 0.00000 1.94337 A10 1.87996 0.00000 0.00000 0.00003 0.00003 1.87998 A11 1.89093 0.00000 0.00000 0.00000 0.00000 1.89092 A12 1.90946 0.00000 0.00000 0.00001 0.00001 1.90947 A13 1.89093 0.00000 0.00000 -0.00002 -0.00002 1.89092 A14 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A15 1.94339 0.00000 0.00000 -0.00001 -0.00001 1.94338 A16 1.87997 0.00000 0.00000 0.00001 0.00001 1.87998 A17 1.91942 0.00000 0.00000 0.00002 0.00002 1.91944 A18 1.91934 0.00000 0.00000 0.00000 0.00000 1.91934 A19 2.01594 0.00000 0.00000 -0.00001 -0.00001 2.01594 A20 2.17833 0.00000 0.00000 0.00001 0.00001 2.17834 A21 2.08877 0.00000 0.00000 0.00000 0.00000 2.08876 A22 2.12624 0.00000 0.00000 -0.00002 -0.00002 2.12622 A23 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A24 2.02995 0.00000 0.00000 0.00004 0.00003 2.02998 D1 0.00306 0.00000 0.00001 0.00011 0.00012 0.00318 D2 3.12590 0.00000 0.00000 0.00003 0.00002 3.12592 D3 3.14135 0.00000 0.00000 -0.00003 -0.00003 3.14132 D4 -0.01900 0.00000 -0.00001 -0.00011 -0.00012 -0.01912 D5 2.18579 0.00000 -0.00005 -0.00003 -0.00008 2.18571 D6 0.11827 0.00000 -0.00004 -0.00005 -0.00009 0.11818 D7 -2.00119 0.00000 -0.00005 -0.00004 -0.00010 -2.00128 D8 -0.97385 0.00000 -0.00006 -0.00011 -0.00017 -0.97402 D9 -3.04137 0.00000 -0.00006 -0.00013 -0.00019 -3.04156 D10 1.12236 0.00000 -0.00006 -0.00012 -0.00019 1.12217 D11 1.02863 0.00000 0.00000 0.00000 0.00000 1.02863 D12 -1.01638 0.00000 0.00000 0.00000 0.00000 -1.01639 D13 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 1.09659 0.00000 0.00000 -0.00002 -0.00002 1.09657 D16 -1.02863 0.00000 0.00000 -0.00001 -0.00001 -1.02863 D17 -1.09659 0.00000 -0.00001 0.00003 0.00002 -1.09657 D18 3.14158 0.00000 -0.00001 0.00002 0.00002 -3.14159 D19 1.01637 0.00000 0.00000 0.00003 0.00003 1.01640 D20 -1.12214 0.00000 -0.00001 -0.00009 -0.00010 -1.12224 D21 2.00140 0.00000 -0.00002 -0.00014 -0.00016 2.00123 D22 0.97406 0.00000 0.00000 -0.00011 -0.00011 0.97395 D23 -2.18558 0.00000 -0.00002 -0.00015 -0.00018 -2.18576 D24 3.04157 0.00000 -0.00001 -0.00008 -0.00008 3.04149 D25 -0.11808 0.00000 -0.00002 -0.00013 -0.00015 -0.11823 D26 0.01905 0.00000 0.00000 0.00003 0.00004 0.01909 D27 -3.12595 0.00000 0.00002 0.00002 0.00004 -3.12591 D28 -3.14129 0.00000 -0.00002 -0.00002 -0.00003 -3.14132 D29 -0.00311 0.00000 0.00000 -0.00003 -0.00003 -0.00314 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.657996D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3072 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8683 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8243 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6768 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8094 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5059 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9764 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9712 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.347 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7136 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.342 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4038 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3425 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4042 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3483 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7143 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9745 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9703 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5051 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8094 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6775 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8244 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.868 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3073 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1751 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.1007 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9859 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0885 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 125.2368 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.7765 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.6595 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -55.7975 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.2578 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.3062 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.9362 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.2345 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0005 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0008 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.83 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.936 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8298 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0005 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.2335 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2941 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6715 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.8098 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2246 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2691 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.7652 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0918 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1035 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9828 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103769 1.096339 0.970823 2 1 0 -0.691601 0.521654 1.660987 3 1 0 0.812932 1.506984 1.352819 4 6 0 -0.482503 1.284885 -0.275477 5 1 0 -1.408087 0.857093 -0.622005 6 6 0 0.280536 2.095002 -1.294422 7 1 0 0.472623 1.493868 -2.177699 8 1 0 1.238985 2.396556 -0.885581 9 6 0 -0.516301 3.356225 -1.725475 10 1 0 -0.708380 3.957371 -0.842205 11 1 0 -1.474747 3.054678 -2.134325 12 6 0 0.246717 4.166366 -2.744408 13 1 0 1.172393 4.593995 -2.397925 14 6 0 -0.132139 4.355107 -3.990639 15 1 0 -1.048958 3.944666 -4.372565 16 1 0 0.455666 4.929842 -4.680787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073376 0.000000 3 H 1.074658 1.824681 0.000000 4 C 1.316150 2.091921 2.092564 0.000000 5 H 2.072579 2.416180 3.042238 1.076937 0.000000 6 C 2.505264 3.486390 2.763529 1.508896 2.199093 7 H 3.225438 4.127485 3.546906 2.138783 2.522447 8 H 2.634348 3.705055 2.446077 2.138121 3.073501 9 C 3.542215 4.419689 3.829157 2.528653 2.873776 10 H 3.440657 4.250929 3.624488 2.741237 3.185875 11 H 3.918752 4.629678 4.448483 2.751733 2.668508 12 C 4.832271 5.794124 4.917335 3.863976 4.265472 13 H 5.021020 6.044270 4.871029 4.265404 4.876187 14 C 5.936032 6.851951 6.128418 4.832334 5.021139 15 H 6.128469 6.946111 6.495302 4.917463 4.871219 16 H 6.851963 7.808100 6.946077 5.794189 6.044383 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084762 1.752634 0.000000 9 C 1.552881 2.156582 2.169658 0.000000 10 H 2.156589 3.040914 2.496048 1.085559 0.000000 11 H 2.169663 2.496049 3.058894 1.084762 1.752640 12 C 2.528666 2.741247 2.751738 1.508890 2.138754 13 H 2.873689 3.185743 2.668399 2.199079 2.522471 14 C 3.542311 3.440810 3.918837 2.505257 3.225351 15 H 3.829332 3.624783 4.448639 2.763525 3.546773 16 H 4.419780 4.251076 4.629764 3.486381 4.127398 11 12 13 14 15 11 H 0.000000 12 C 2.138104 0.000000 13 H 3.073488 1.076937 0.000000 14 C 2.634315 1.316148 2.072585 0.000000 15 H 2.446036 2.092563 3.042241 1.074657 0.000000 16 H 3.705024 2.091917 2.416185 1.073377 1.824682 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 2.956280 -0.218951 -0.146600 2 1 0 3.872936 0.274556 -0.407997 3 1 0 2.974951 -1.293422 -0.153970 4 6 0 1.870233 0.454160 0.169113 5 1 0 1.890356 1.530903 0.165494 6 6 0 0.543921 -0.169701 0.527526 7 1 0 0.210034 0.197760 1.492892 8 1 0 0.649352 -1.246700 0.602803 9 6 0 -0.543894 0.169696 -0.527418 10 1 0 -0.210021 -0.197774 -1.492785 11 1 0 -0.649338 1.246694 -0.602694 12 6 0 -1.870211 -0.454159 -0.169040 13 1 0 -1.890273 -1.530903 -0.165238 14 6 0 -2.956320 0.218956 0.146441 15 1 0 -2.975056 1.293426 0.153575 16 1 0 -3.872993 -0.274551 0.407782 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044703 1.3638621 1.3466423 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52796 -0.49669 -0.48256 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37388 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43784 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10509 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81097 1.98568 2.16364 2.22784 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195548 0.396009 0.399799 0.544571 -0.040983 -0.080089 2 H 0.396009 0.466151 -0.021671 -0.051138 -0.002115 0.002628 3 H 0.399799 -0.021671 0.469535 -0.054802 0.002310 -0.001949 4 C 0.544571 -0.051138 -0.054802 5.268825 0.398239 0.273840 5 H -0.040983 -0.002115 0.002310 0.398239 0.459306 -0.040147 6 C -0.080089 0.002628 -0.001949 0.273840 -0.040147 5.462924 7 H 0.000950 -0.000059 0.000058 -0.045505 -0.000553 0.382651 8 H 0.001784 0.000055 0.002262 -0.049626 0.002211 0.391652 9 C 0.000761 -0.000070 0.000056 -0.082169 -0.000138 0.234600 10 H 0.000918 -0.000010 0.000062 0.000960 0.000209 -0.049126 11 H 0.000182 0.000000 0.000003 -0.000105 0.001403 -0.043502 12 C -0.000055 0.000001 -0.000001 0.004459 -0.000032 -0.082164 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000761 0.000918 0.000182 -0.000055 2 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 3 H 0.000058 0.002262 0.000056 0.000062 0.000003 -0.000001 4 C -0.045505 -0.049626 -0.082169 0.000960 -0.000105 0.004459 5 H -0.000553 0.002211 -0.000138 0.000209 0.001403 -0.000032 6 C 0.382651 0.391652 0.234600 -0.049126 -0.043502 -0.082164 7 H 0.500982 -0.022578 -0.049126 0.003367 -0.001045 0.000961 8 H -0.022578 0.499273 -0.043503 -0.001045 0.002813 -0.000105 9 C -0.049126 -0.043503 5.462934 0.382651 0.391652 0.273832 10 H 0.003367 -0.001045 0.382651 0.500985 -0.022577 -0.045511 11 H -0.001045 0.002813 0.391652 -0.022577 0.499274 -0.049628 12 C 0.000961 -0.000105 0.273832 -0.045511 -0.049628 5.268830 13 H 0.000209 0.001404 -0.040150 -0.000552 0.002211 0.398238 14 C 0.000918 0.000182 -0.080088 0.000950 0.001784 0.544576 15 H 0.000062 0.000003 -0.001949 0.000058 0.002262 -0.054802 16 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051139 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000762 0.000056 -0.000070 7 H 0.000209 0.000918 0.000062 -0.000010 8 H 0.001404 0.000182 0.000003 0.000000 9 C -0.040150 -0.080088 -0.001949 0.002628 10 H -0.000552 0.000950 0.000058 -0.000059 11 H 0.002211 0.001784 0.002262 0.000055 12 C 0.398238 0.544576 -0.054802 -0.051139 13 H 0.459308 -0.040982 0.002310 -0.002115 14 C -0.040982 5.195545 0.399800 0.396009 15 H 0.002310 0.399800 0.469534 -0.021670 16 H -0.002115 0.396009 -0.021670 0.466153 Mulliken atomic charges: 1 1 C -0.419399 2 H 0.210219 3 H 0.204339 4 C -0.207462 5 H 0.220291 6 C -0.451926 7 H 0.228718 8 H 0.215217 9 C -0.451920 10 H 0.228720 11 H 0.215217 12 C -0.207459 13 H 0.220289 14 C -0.419402 15 H 0.204340 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004841 4 C 0.012828 6 C -0.007991 9 C -0.007983 12 C 0.012830 14 C -0.004844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1946 ZZ= -42.0926 XY= -0.0378 XZ= -1.6279 YZ= 0.2380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8676 ZZ= -3.0304 XY= -0.0378 XZ= -1.6279 YZ= 0.2380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0000 ZZZ= 0.0003 XYY= 0.0000 XXY= 0.0010 XXZ= -0.0024 XZZ= 0.0007 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1339 YYYY= -93.2271 ZZZZ= -87.8266 XXXY= 3.8952 XXXZ= -36.2340 YYYX= -1.7137 YYYZ= 0.1246 ZZZX= -1.0246 ZZZY= 1.3290 XXYY= -183.2042 XXZZ= -217.8909 YYZZ= -33.4080 XXYZ= -1.2385 YYXZ= -0.6185 ZZXY= -0.2031 N-N= 2.130942596536D+02 E-N=-9.643634265935D+02 KE= 2.312828039776D+02 1|1|UNPC-CH-LAPTOP-20|FOpt|RHF|3-21G|C6H10|GGZ07|17-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.1037689792,1 .0963394466,0.9708225377|H,-0.6916012051,0.5216536548,1.6609865709|H,0 .812931738,1.5069839125,1.352818838|C,-0.4825030612,1.2848854044,-0.27 54767038|H,-1.4080871805,0.8570931583,-0.622005262|C,0.2805364866,2.09 50018338,-1.2944216373|H,0.472623174,1.493868295,-2.1776994049|H,1.238 9853324,2.3965558182,-0.8855812897|C,-0.5163006023,3.3562245664,-1.725 4753209|H,-0.7083799653,3.9573709414,-0.842204555|H,-1.474747341,3.054 6781933,-2.1343250183|C,0.2467168035,4.1663655666,-2.7444083322|H,1.17 2392562,4.5939946589,-2.3979246119|C,-0.1321386371,4.3551074427,-3.990 638691|H,-1.048958047,3.9446659672,-4.3725651531|H,0.455665882,4.92984 155,-4.6807868566||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6925353| RMSD=4.652e-009|RMSF=3.656e-006|Dipole=-0.0000135,0.0000175,0.0000073| Quadrupole=0.8560196,-1.6379412,0.7819215,1.9154633,0.764246,-0.220046 7|PG=C01 [X(C6H10)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 17 17:27:37 2010.