Entering Link 1 = C:\G09W\l1.exe PID= 5804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %mem=250MB %chk=H:\Thirdyearlabs\ComputationalPhysical\Cope\Antiplanarperp.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ Anti 4 ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.79279 0.26303 0.28886 H 1.93811 1.14539 0.8764 C 0.36876 -0.26069 0.02532 H 0.09209 -0.94638 0.79874 H 0.34179 -0.76015 -0.92057 C -0.61826 0.92133 0.01001 H -0.34159 1.60702 -0.76341 H -0.59129 1.42079 0.9559 C -2.04229 0.39761 -0.25353 C 2.86188 -0.39365 -0.22338 H 3.8513 -0.02977 -0.04028 H 2.71655 -1.27602 -0.81093 H -2.75397 1.01486 -0.7609 C -2.39407 -0.84503 0.15715 H -3.38349 -1.20892 -0.02596 H -1.68239 -1.46228 0.66451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,13) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,13) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(13,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(1,10,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 30.0 estimate D2E/DX2 ! ! D4 D(10,1,3,4) 90.0 estimate D2E/DX2 ! ! D5 D(10,1,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(10,1,3,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,10,11) -0.0001 estimate D2E/DX2 ! ! D8 D(2,1,10,12) 179.9998 estimate D2E/DX2 ! ! D9 D(3,1,10,11) 179.9999 estimate D2E/DX2 ! ! D10 D(3,1,10,12) -0.0002 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) -60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,13) -150.0 estimate D2E/DX2 ! ! D21 D(3,6,9,14) 30.0 estimate D2E/DX2 ! ! D22 D(7,6,9,13) -30.0 estimate D2E/DX2 ! ! D23 D(7,6,9,14) 150.0 estimate D2E/DX2 ! ! D24 D(8,6,9,13) 90.0 estimate D2E/DX2 ! ! D25 D(8,6,9,14) -90.0 estimate D2E/DX2 ! ! D26 D(6,9,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(6,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,9,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,9,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792790 0.263027 0.288857 2 1 0 1.938115 1.145392 0.876404 3 6 0 0.368758 -0.260692 0.025317 4 1 0 0.092091 -0.946385 0.798738 5 1 0 0.341786 -0.760152 -0.920575 6 6 0 -0.618258 0.921326 0.010007 7 1 0 -0.341590 1.607019 -0.763414 8 1 0 -0.591285 1.420786 0.955899 9 6 0 -2.042290 0.397607 -0.253533 10 6 0 2.861878 -0.393654 -0.223383 11 1 0 3.851302 -0.029771 -0.040276 12 1 0 2.716553 -1.276021 -0.810928 13 1 0 -2.753969 1.014855 -0.760897 14 6 0 -2.394066 -0.845035 0.157151 15 1 0 -3.383490 -1.208918 -0.025960 16 1 0 -1.682387 -1.462282 0.664515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.845902 2.148263 3.024610 2.468846 8 H 2.732978 2.545589 2.148263 2.468846 3.024610 9 C 3.875582 4.204707 2.514809 2.732978 2.732978 10 C 1.355200 2.105120 2.509019 3.003658 2.640315 11 H 2.105120 2.425200 3.490808 3.959267 3.691218 12 H 2.105120 3.052261 2.691159 3.096367 2.432625 13 H 4.726546 4.971262 3.463607 3.791962 3.572092 14 C 4.333003 4.821506 2.827019 2.569607 2.941697 15 H 5.390696 5.888677 3.870547 3.581719 3.857383 16 H 3.898034 4.466867 2.461624 1.852819 2.665102 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 C 3.727598 3.815302 4.075197 4.967682 0.000000 11 H 4.569910 4.558767 4.778395 5.912914 1.070000 12 H 4.077159 4.203143 4.619117 5.075264 1.070000 13 H 2.272510 2.483995 2.790944 1.070000 5.814684 14 C 2.509019 3.327561 3.003658 1.355200 5.288998 15 H 3.490808 4.210284 3.959267 2.105120 6.301448 16 H 2.691159 3.641061 3.096368 2.105120 4.751913 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 H 6.726079 5.931039 0.000000 14 C 6.301449 5.219325 2.105120 0.000000 15 H 7.330267 6.150708 2.425200 1.070000 0.000000 16 H 5.759387 4.643522 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792790 0.263027 0.288857 2 1 0 1.938115 1.145392 0.876404 3 6 0 0.368758 -0.260692 0.025317 4 1 0 0.092091 -0.946385 0.798738 5 1 0 0.341786 -0.760152 -0.920575 6 6 0 -0.618258 0.921326 0.010007 7 1 0 -0.341590 1.607019 -0.763414 8 1 0 -0.591285 1.420786 0.955899 9 6 0 -2.042290 0.397607 -0.253533 10 6 0 2.861878 -0.393654 -0.223383 11 1 0 3.851302 -0.029771 -0.040276 12 1 0 2.716553 -1.276021 -0.810928 13 1 0 -2.753969 1.014855 -0.760897 14 6 0 -2.394066 -0.845035 0.157151 15 1 0 -3.383490 -1.208918 -0.025960 16 1 0 -1.682387 -1.462282 0.664515 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9734592 1.5850096 1.4496750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1870970279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.676370016 A.U. after 12 cycles Convg = 0.4885D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17835 -11.17674 -11.16667 -11.16492 -11.15935 Alpha occ. eigenvalues -- -11.15903 -1.09750 -1.04005 -0.96499 -0.87029 Alpha occ. eigenvalues -- -0.76443 -0.74750 -0.66032 -0.62459 -0.61722 Alpha occ. eigenvalues -- -0.58828 -0.55706 -0.50884 -0.50667 -0.48819 Alpha occ. eigenvalues -- -0.46275 -0.35731 -0.34811 Alpha virt. eigenvalues -- 0.17239 0.18823 0.28897 0.29316 0.30447 Alpha virt. eigenvalues -- 0.30666 0.32399 0.36349 0.36613 0.38506 Alpha virt. eigenvalues -- 0.39322 0.42754 0.44251 0.48811 0.52535 Alpha virt. eigenvalues -- 0.57025 0.59447 0.88521 0.91175 0.94075 Alpha virt. eigenvalues -- 0.96429 0.98326 0.99131 1.02199 1.05295 Alpha virt. eigenvalues -- 1.07058 1.10075 1.10129 1.10844 1.14414 Alpha virt. eigenvalues -- 1.17038 1.20100 1.30387 1.33586 1.34664 Alpha virt. eigenvalues -- 1.38493 1.39554 1.40207 1.41954 1.45299 Alpha virt. eigenvalues -- 1.45749 1.55040 1.56113 1.62207 1.68388 Alpha virt. eigenvalues -- 1.75209 1.78797 2.02527 2.05519 2.17086 Alpha virt. eigenvalues -- 2.59719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282184 0.397980 0.272857 -0.048421 -0.042722 -0.080433 2 H 0.397980 0.447491 -0.032551 0.001068 0.001674 -0.002174 3 C 0.272857 -0.032551 5.457134 0.384190 0.391281 0.245789 4 H -0.048421 0.001068 0.384190 0.499943 -0.023026 -0.046155 5 H -0.042722 0.001674 0.391281 -0.023026 0.474860 -0.043675 6 C -0.080433 -0.002174 0.245789 -0.046155 -0.043675 5.448676 7 H -0.001053 0.000435 -0.042307 0.003261 -0.001717 0.385909 8 H 0.000065 0.001733 -0.046408 -0.001967 0.003068 0.385192 9 C 0.004818 0.000015 -0.076482 -0.002173 0.000466 0.275600 10 C 0.540960 -0.038723 -0.085469 -0.000918 -0.000290 0.002982 11 H -0.051101 -0.001325 0.002657 -0.000061 0.000064 -0.000072 12 H -0.054246 0.001986 -0.001481 0.000269 0.001585 0.000026 13 H -0.000028 -0.000001 0.002025 -0.000009 0.000001 -0.030937 14 C 0.000225 -0.000003 -0.015897 -0.003166 0.001991 -0.084871 15 H -0.000001 0.000000 0.000215 0.000042 -0.000044 0.002501 16 H 0.000121 -0.000002 -0.001222 0.002530 -0.000202 -0.002230 7 8 9 10 11 12 1 C -0.001053 0.000065 0.004818 0.540960 -0.051101 -0.054246 2 H 0.000435 0.001733 0.000015 -0.038723 -0.001325 0.001986 3 C -0.042307 -0.046408 -0.076482 -0.085469 0.002657 -0.001481 4 H 0.003261 -0.001967 -0.002173 -0.000918 -0.000061 0.000269 5 H -0.001717 0.003068 0.000466 -0.000290 0.000064 0.001585 6 C 0.385909 0.385192 0.275600 0.002982 -0.000072 0.000026 7 H 0.496924 -0.024720 -0.044020 0.000155 -0.000003 0.000007 8 H -0.024720 0.495507 -0.043581 0.000054 0.000001 0.000001 9 C -0.044020 -0.043581 5.279225 -0.000079 0.000000 -0.000001 10 C 0.000155 0.000054 -0.000079 5.213583 0.393831 0.400378 11 H -0.000003 0.000001 0.000000 0.393831 0.465545 -0.019003 12 H 0.000007 0.000001 -0.000001 0.400378 -0.019003 0.463029 13 H -0.001618 0.000649 0.402481 0.000000 0.000000 0.000000 14 C 0.002730 -0.000627 0.532715 -0.000001 0.000000 0.000000 15 H -0.000039 -0.000065 -0.048973 0.000000 0.000000 0.000000 16 H 0.000051 0.000176 -0.053773 -0.000005 0.000000 0.000000 13 14 15 16 1 C -0.000028 0.000225 -0.000001 0.000121 2 H -0.000001 -0.000003 0.000000 -0.000002 3 C 0.002025 -0.015897 0.000215 -0.001222 4 H -0.000009 -0.003166 0.000042 0.002530 5 H 0.000001 0.001991 -0.000044 -0.000202 6 C -0.030937 -0.084871 0.002501 -0.002230 7 H -0.001618 0.002730 -0.000039 0.000051 8 H 0.000649 -0.000627 -0.000065 0.000176 9 C 0.402481 0.532715 -0.048973 -0.053773 10 C 0.000000 -0.000001 0.000000 -0.000005 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.442208 -0.039914 -0.001488 0.001856 14 C -0.039914 5.244900 0.394556 0.399307 15 H -0.001488 0.394556 0.459104 -0.018584 16 H 0.001856 0.399307 -0.018584 0.460743 Mulliken atomic charges: 1 1 C -0.221206 2 H 0.222398 3 C -0.454331 4 H 0.234594 5 H 0.236685 6 C -0.456130 7 H 0.226006 8 H 0.230923 9 C -0.226238 10 C -0.426459 11 H 0.209468 12 H 0.207450 13 H 0.224772 14 C -0.431945 15 H 0.212777 16 H 0.211234 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001192 3 C 0.016949 6 C 0.000799 9 C -0.001466 10 C -0.009541 14 C -0.007934 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 843.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1257 Y= 0.2582 Z= 0.0006 Tot= 0.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8492 YY= -37.6939 ZZ= -40.5788 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1914 YY= 1.3467 ZZ= -1.5382 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1780 YYY= 0.1771 ZZZ= 0.0842 XYY= -1.3480 XXY= 0.4411 XXZ= -4.6547 XZZ= 0.1968 YZZ= 0.9995 YYZ= 0.2998 XYZ= 6.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2397 YYYY= -160.2073 ZZZZ= -72.0122 XXXY= 10.3842 XXXZ= 15.8391 YYYX= 0.1434 YYYZ= 0.1179 ZZZX= 0.6724 ZZZY= 1.4253 XXYY= -178.5089 XXZZ= -183.4738 YYZZ= -35.4621 XXYZ= 4.5532 YYXZ= -0.9545 ZZXY= -2.1200 N-N= 2.151870970279D+02 E-N=-9.684523392177D+02 KE= 2.311437171849D+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 0.029035163 -0.043117892 -0.028770274 2 1 -0.003106138 0.002127427 0.002890451 3 6 0.022057141 0.031378291 0.010055948 4 1 0.002454445 -0.004528855 0.005888399 5 1 -0.000418850 -0.005739895 -0.005997669 6 6 -0.021621412 -0.020409660 -0.011220215 7 1 0.003554130 0.007827676 -0.005361838 8 1 0.000537094 0.007913684 0.008418113 9 6 0.001977006 -0.044798767 0.022699353 10 6 -0.037396488 0.032000547 0.023205905 11 1 0.004020267 -0.003577985 -0.002163154 12 1 0.004404022 -0.001833541 -0.002234911 13 1 -0.000118001 0.003705956 -0.000717177 14 6 0.004250310 0.048455979 -0.018506117 15 1 -0.000808342 -0.004474696 0.002178544 16 1 -0.008820347 -0.004928268 -0.000365357 ------------------------------------------------------------------- Cartesian Forces: Max 0.048455979 RMS 0.017618837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042848605 RMS 0.011172873 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.78745632D-02 EMin= 2.36824107D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.20476708 RMS(Int)= 0.01175348 Iteration 2 RMS(Cart)= 0.01690159 RMS(Int)= 0.00062645 Iteration 3 RMS(Cart)= 0.00016983 RMS(Int)= 0.00061924 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00292 0.00000 0.00714 0.00714 2.02915 R2 2.91018 -0.00892 0.00000 -0.02791 -0.02791 2.88227 R3 2.56096 -0.04285 0.00000 -0.07398 -0.07398 2.48698 R4 2.02201 0.00652 0.00000 0.01596 0.01596 2.03797 R5 2.02201 0.00799 0.00000 0.01956 0.01956 2.04156 R6 2.91018 0.00837 0.00000 0.02618 0.02618 2.93636 R7 2.02201 0.00981 0.00000 0.02401 0.02401 2.04601 R8 2.02201 0.01115 0.00000 0.02728 0.02728 2.04929 R9 2.91018 0.00304 0.00000 0.00952 0.00952 2.91970 R10 2.02201 0.00256 0.00000 0.00626 0.00626 2.02826 R11 2.56096 -0.03947 0.00000 -0.06815 -0.06815 2.49281 R12 2.02201 0.00213 0.00000 0.00521 0.00521 2.02722 R13 2.02201 0.00214 0.00000 0.00524 0.00524 2.02725 R14 2.02201 0.00190 0.00000 0.00464 0.00464 2.02665 R15 2.02201 -0.00320 0.00000 -0.00782 -0.00782 2.01418 A1 2.09440 -0.01124 0.00000 -0.04898 -0.04898 2.04541 A2 2.09440 -0.00397 0.00000 -0.01109 -0.01109 2.08331 A3 2.09440 0.01521 0.00000 0.06007 0.06007 2.15446 A4 1.91063 -0.00513 0.00000 -0.02767 -0.02817 1.88246 A5 1.91063 -0.00254 0.00000 -0.01202 -0.01221 1.89843 A6 1.91063 0.00856 0.00000 0.03673 0.03669 1.94732 A7 1.91063 0.00053 0.00000 -0.00788 -0.00818 1.90246 A8 1.91063 0.00096 0.00000 0.01665 0.01686 1.92750 A9 1.91063 -0.00237 0.00000 -0.00582 -0.00570 1.90494 A10 1.91063 -0.01035 0.00000 -0.04476 -0.04424 1.86639 A11 1.91063 -0.00747 0.00000 -0.01290 -0.01549 1.89515 A12 1.91063 0.03499 0.00000 0.15134 0.15038 2.06102 A13 1.91063 0.00299 0.00000 -0.03108 -0.03308 1.87755 A14 1.91063 -0.01069 0.00000 -0.04292 -0.04225 1.86838 A15 1.91063 -0.00947 0.00000 -0.01968 -0.02269 1.88794 A16 2.09440 -0.02100 0.00000 -0.08634 -0.08645 2.00795 A17 2.09440 0.03661 0.00000 0.14461 0.14451 2.23890 A18 2.09440 -0.01561 0.00000 -0.05827 -0.05838 2.03601 A19 2.09440 0.00403 0.00000 0.02101 0.02101 2.11540 A20 2.09440 0.00281 0.00000 0.01467 0.01467 2.10906 A21 2.09440 -0.00684 0.00000 -0.03568 -0.03568 2.05872 A22 2.09440 -0.00019 0.00000 -0.00100 -0.00103 2.09336 A23 2.09440 0.00978 0.00000 0.05098 0.05095 2.14535 A24 2.09440 -0.00959 0.00000 -0.04998 -0.05001 2.04438 D1 -1.57080 -0.00158 0.00000 0.00721 0.00754 -1.56325 D2 2.61799 0.00247 0.00000 0.04116 0.04093 2.65893 D3 0.52360 0.00169 0.00000 0.03315 0.03299 0.55659 D4 1.57080 -0.00172 0.00000 0.00385 0.00422 1.57501 D5 -0.52360 0.00233 0.00000 0.03780 0.03761 -0.48599 D6 -2.61799 0.00155 0.00000 0.02980 0.02967 -2.58833 D7 0.00000 0.00030 0.00000 0.00497 0.00495 0.00495 D8 3.14159 0.00045 0.00000 0.00759 0.00757 -3.13403 D9 3.14159 0.00044 0.00000 0.00833 0.00835 -3.13325 D10 0.00000 0.00059 0.00000 0.01094 0.01096 0.01096 D11 1.04720 -0.00353 0.00000 -0.05382 -0.05346 0.99373 D12 -1.04720 0.00372 0.00000 0.01956 0.01964 -1.02756 D13 3.14159 -0.00154 0.00000 -0.04112 -0.04196 3.09964 D14 3.14159 -0.00399 0.00000 -0.05502 -0.05435 3.08724 D15 1.04720 0.00325 0.00000 0.01837 0.01876 1.06596 D16 -1.04720 -0.00200 0.00000 -0.04231 -0.04284 -1.09004 D17 -1.04720 -0.00421 0.00000 -0.05803 -0.05758 -1.10478 D18 3.14159 0.00304 0.00000 0.01535 0.01552 -3.12607 D19 1.04720 -0.00222 0.00000 -0.04533 -0.04608 1.00112 D20 -2.61799 0.00135 0.00000 0.01986 0.02043 -2.59756 D21 0.52360 0.00251 0.00000 0.04826 0.04867 0.57227 D22 -0.52360 0.00356 0.00000 0.03144 0.03091 -0.49268 D23 2.61799 0.00472 0.00000 0.05984 0.05915 2.67715 D24 1.57080 -0.00513 0.00000 -0.04496 -0.04477 1.52603 D25 -1.57080 -0.00397 0.00000 -0.01656 -0.01653 -1.58732 D26 -3.14159 -0.00100 0.00000 -0.02166 -0.02178 3.11982 D27 0.00000 -0.00016 0.00000 -0.00667 -0.00679 -0.00679 D28 0.00000 0.00016 0.00000 0.00673 0.00685 0.00685 D29 -3.14159 0.00100 0.00000 0.02172 0.02184 -3.11976 Item Value Threshold Converged? Maximum Force 0.042849 0.000450 NO RMS Force 0.011173 0.000300 NO Maximum Displacement 0.898632 0.001800 NO RMS Displacement 0.207534 0.001200 NO Predicted change in Energy=-1.563318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879256 0.265325 0.250619 2 1 0 1.950719 1.165926 0.830979 3 6 0 0.489216 -0.333051 0.060708 4 1 0 0.308964 -1.015928 0.875716 5 1 0 0.471388 -0.882658 -0.869221 6 6 0 -0.606530 0.768033 0.022978 7 1 0 -0.341473 1.449539 -0.775485 8 1 0 -0.570174 1.323814 0.953456 9 6 0 -2.068431 0.331433 -0.220669 10 6 0 2.972717 -0.266288 -0.253089 11 1 0 3.934044 0.181216 -0.090599 12 1 0 2.927914 -1.161700 -0.842216 13 1 0 -2.675621 1.047096 -0.741383 14 6 0 -2.660809 -0.786076 0.154007 15 1 0 -3.697319 -0.944081 -0.071475 16 1 0 -2.157923 -1.555498 0.693594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073781 0.000000 3 C 1.525232 2.230749 0.000000 4 H 2.120890 2.730906 1.078448 0.000000 5 H 2.134011 3.045619 1.080349 1.757541 0.000000 6 C 2.546304 2.711218 1.553856 2.178946 2.163956 7 H 2.717884 2.813415 2.137029 3.037773 2.471573 8 H 2.759364 2.528800 2.159748 2.500664 3.045575 9 C 3.976269 4.237441 2.657493 2.944393 2.888826 10 C 1.316051 2.066620 2.504137 2.988602 2.648807 11 H 2.084624 2.398445 3.486288 3.938036 3.705141 12 H 2.080955 3.028586 2.729318 3.135513 2.472471 13 H 4.726747 4.887684 3.544622 3.972256 3.693772 14 C 4.661219 5.053196 3.183801 3.064840 3.296510 15 H 5.715295 6.096464 4.232954 4.117358 4.244796 16 H 4.450892 4.930107 2.983666 2.531765 3.131834 6 7 8 9 10 6 C 0.000000 7 H 1.082704 0.000000 8 H 1.084437 1.748527 0.000000 9 C 1.545037 2.130813 2.146663 0.000000 10 C 3.735912 3.768397 4.066479 5.076563 0.000000 11 H 4.579745 4.511958 4.762726 6.005763 1.072759 12 H 4.118825 4.184724 4.651756 5.251593 1.072773 13 H 2.223345 2.368832 2.716976 1.073310 5.819547 14 C 2.579241 3.352797 3.075957 1.319136 5.672082 15 H 3.534577 4.181716 3.996607 2.074240 6.706845 16 H 2.873211 3.806301 3.298320 2.098665 5.374173 11 12 13 14 15 11 H 0.000000 12 H 1.838654 0.000000 13 H 6.697830 6.023997 0.000000 14 C 6.669900 5.689233 2.040211 0.000000 15 H 7.713907 6.673463 2.336114 1.072456 0.000000 16 H 6.383039 5.327244 3.016730 1.065860 1.824528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878807 0.225558 0.273143 2 1 0 1.966755 1.117885 0.863925 3 6 0 0.476129 -0.334822 0.061481 4 1 0 0.269245 -1.021344 0.867048 5 1 0 0.454736 -0.874005 -0.874455 6 6 0 -0.590554 0.794432 0.023538 7 1 0 -0.299122 1.477228 -0.764565 8 1 0 -0.550489 1.339305 0.960294 9 6 0 -2.060314 0.398179 -0.240903 10 6 0 2.963912 -0.328708 -0.224176 11 1 0 3.934490 0.092177 -0.046284 12 1 0 2.902845 -1.216443 -0.823374 13 1 0 -2.643049 1.134653 -0.760539 14 6 0 -2.685320 -0.707582 0.115157 15 1 0 -3.722924 -0.836486 -0.123429 16 1 0 -2.208439 -1.495308 0.651935 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7960965 1.4249659 1.3358237 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3076932450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685300784 A.U. after 13 cycles Convg = 0.1933D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003646933 -0.002197604 -0.003832457 2 1 -0.001746937 0.000903164 0.002496725 3 6 -0.001693843 0.006893442 0.000379355 4 1 -0.004178837 -0.003858200 0.002741470 5 1 -0.001596457 -0.003570304 -0.000164294 6 6 -0.007631310 -0.003927960 -0.004472426 7 1 0.000288772 0.003116173 0.000508165 8 1 -0.000187435 0.002339477 0.000771878 9 6 0.009463218 -0.004520280 0.003278097 10 6 -0.002563857 0.002973216 0.001121714 11 1 0.001253575 -0.002034398 -0.000859290 12 1 0.003108021 -0.000792809 -0.001403905 13 1 0.002398856 0.004492150 -0.001557750 14 6 0.004729320 0.007627063 -0.001985511 15 1 -0.000612542 -0.002297229 0.000968012 16 1 0.002616389 -0.005145899 0.002010216 ------------------------------------------------------------------- Cartesian Forces: Max 0.009463218 RMS 0.003450153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018066534 RMS 0.004207053 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.93D-03 DEPred=-1.56D-02 R= 5.71D-01 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0455D+00 Trust test= 5.71D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01238 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02685 0.03483 Eigenvalues --- 0.04117 0.05271 0.05361 0.09115 0.10033 Eigenvalues --- 0.12638 0.13315 0.15111 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21171 0.22007 Eigenvalues --- 0.22028 0.25830 0.28333 0.28519 0.34737 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38662 Eigenvalues --- 0.52799 0.54526 RFO step: Lambda=-3.50643240D-03 EMin= 2.35980349D-03 Quartic linear search produced a step of -0.22375. Iteration 1 RMS(Cart)= 0.09315112 RMS(Int)= 0.00289773 Iteration 2 RMS(Cart)= 0.00450972 RMS(Int)= 0.00013611 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00013582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02915 0.00199 -0.00160 0.00658 0.00498 2.03413 R2 2.88227 -0.00404 0.00624 -0.02020 -0.01396 2.86831 R3 2.48698 0.00187 0.01655 -0.02367 -0.00711 2.47986 R4 2.03797 0.00521 -0.00357 0.01629 0.01272 2.05069 R5 2.04156 0.00198 -0.00438 0.01085 0.00648 2.04804 R6 2.93636 -0.00660 -0.00586 -0.00898 -0.01484 2.92152 R7 2.04601 0.00166 -0.00537 0.01172 0.00634 2.05236 R8 2.04929 0.00186 -0.00610 0.01326 0.00715 2.05644 R9 2.91970 -0.01807 -0.00213 -0.04542 -0.04755 2.87215 R10 2.02826 0.00239 -0.00140 0.00711 0.00571 2.03397 R11 2.49281 -0.00290 0.01525 -0.02842 -0.01317 2.47964 R12 2.02722 0.00014 -0.00117 0.00210 0.00093 2.02815 R13 2.02725 0.00130 -0.00117 0.00450 0.00333 2.03058 R14 2.02665 0.00073 -0.00104 0.00310 0.00207 2.02871 R15 2.01418 0.00597 0.00175 0.00963 0.01138 2.02556 A1 2.04541 -0.00382 0.01096 -0.03130 -0.02037 2.02504 A2 2.08331 0.00037 0.00248 -0.00003 0.00242 2.08572 A3 2.15446 0.00345 -0.01344 0.03130 0.01783 2.17229 A4 1.88246 0.00304 0.00630 0.01094 0.01733 1.89980 A5 1.89843 0.00197 0.00273 0.01173 0.01448 1.91291 A6 1.94732 -0.00323 -0.00821 0.00328 -0.00489 1.94243 A7 1.90246 -0.00161 0.00183 -0.01634 -0.01463 1.88783 A8 1.92750 -0.00088 -0.00377 -0.00778 -0.01160 1.91589 A9 1.90494 0.00076 0.00127 -0.00198 -0.00076 1.90417 A10 1.86639 0.00620 0.00990 0.02041 0.03053 1.89692 A11 1.89515 0.00493 0.00346 -0.00096 0.00230 1.89745 A12 2.06102 -0.01719 -0.03365 -0.01612 -0.04970 2.01131 A13 1.87755 -0.00333 0.00740 -0.00597 0.00172 1.87927 A14 1.86838 0.00524 0.00945 0.01241 0.02226 1.89064 A15 1.88794 0.00485 0.00508 -0.00884 -0.00372 1.88422 A16 2.00795 -0.00013 0.01934 -0.03387 -0.01469 1.99326 A17 2.23890 -0.00941 -0.03233 0.01394 -0.01856 2.22034 A18 2.03601 0.00955 0.01306 0.02064 0.03353 2.06954 A19 2.11540 0.00116 -0.00470 0.01183 0.00713 2.12253 A20 2.10906 0.00269 -0.00328 0.01718 0.01390 2.12296 A21 2.05872 -0.00385 0.00798 -0.02900 -0.02103 2.03769 A22 2.09336 0.00292 0.00023 0.01366 0.01378 2.10714 A23 2.14535 -0.00084 -0.01140 0.01140 -0.00012 2.14523 A24 2.04438 -0.00207 0.01119 -0.02473 -0.01365 2.03073 D1 -1.56325 0.00162 -0.00169 0.06498 0.06324 -1.50001 D2 2.65893 0.00077 -0.00916 0.07191 0.06272 2.72165 D3 0.55659 0.00054 -0.00738 0.06459 0.05720 0.61379 D4 1.57501 0.00129 -0.00094 0.04997 0.04903 1.62405 D5 -0.48599 0.00043 -0.00841 0.05690 0.04852 -0.43748 D6 -2.58833 0.00021 -0.00664 0.04958 0.04299 -2.54533 D7 0.00495 0.00030 -0.00111 0.00422 0.00307 0.00802 D8 -3.13403 0.00015 -0.00169 0.00000 -0.00173 -3.13576 D9 -3.13325 0.00065 -0.00187 0.01960 0.01778 -3.11547 D10 0.01096 0.00049 -0.00245 0.01538 0.01297 0.02393 D11 0.99373 0.00047 0.01196 0.05174 0.06378 1.05752 D12 -1.02756 -0.00133 -0.00440 0.04856 0.04418 -0.98337 D13 3.09964 0.00081 0.00939 0.07363 0.08300 -3.10055 D14 3.08724 0.00159 0.01216 0.06248 0.07463 -3.12131 D15 1.06596 -0.00021 -0.00420 0.05930 0.05503 1.12099 D16 -1.09004 0.00193 0.00959 0.08437 0.09385 -0.99619 D17 -1.10478 -0.00045 0.01288 0.03634 0.04932 -1.05546 D18 -3.12607 -0.00225 -0.00347 0.03316 0.02972 -3.09636 D19 1.00112 -0.00011 0.01031 0.05823 0.06854 1.06966 D20 -2.59756 -0.00136 -0.00457 -0.11340 -0.11805 -2.71561 D21 0.57227 -0.00180 -0.01089 -0.14557 -0.15614 0.41614 D22 -0.49268 -0.00055 -0.00692 -0.08738 -0.09442 -0.58710 D23 2.67715 -0.00098 -0.01324 -0.11956 -0.13251 2.54464 D24 1.52603 0.00067 0.01002 -0.09238 -0.08278 1.44325 D25 -1.58732 0.00023 0.00370 -0.12456 -0.12087 -1.70819 D26 3.11982 0.00015 0.00487 0.01625 0.02141 3.14123 D27 -0.00679 -0.00086 0.00152 -0.01033 -0.00851 -0.01530 D28 0.00685 -0.00015 -0.00153 -0.01562 -0.01745 -0.01060 D29 -3.11976 -0.00116 -0.00489 -0.04219 -0.04737 3.11606 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.358089 0.001800 NO RMS Displacement 0.092611 0.001200 NO Predicted change in Energy=-2.177240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837020 0.238289 0.265495 2 1 0 1.906728 1.116492 0.884022 3 6 0 0.440329 -0.315609 0.050302 4 1 0 0.197483 -0.982868 0.870911 5 1 0 0.413912 -0.887912 -0.869668 6 6 0 -0.607318 0.818517 -0.029155 7 1 0 -0.359521 1.462988 -0.867477 8 1 0 -0.543705 1.416802 0.877617 9 6 0 -2.047719 0.360260 -0.188119 10 6 0 2.930437 -0.291118 -0.230753 11 1 0 3.898735 0.125823 -0.029680 12 1 0 2.900201 -1.164158 -0.856462 13 1 0 -2.694933 1.089230 -0.644414 14 6 0 -2.553881 -0.800378 0.156130 15 1 0 -3.593400 -1.014945 -0.004711 16 1 0 -1.968431 -1.584309 0.593886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076418 0.000000 3 C 1.517846 2.212765 0.000000 4 H 2.132096 2.707213 1.085176 0.000000 5 H 2.140599 3.053124 1.083777 1.756552 0.000000 6 C 2.529480 2.691302 1.546001 2.168596 2.158998 7 H 2.758316 2.885081 2.155339 3.051959 2.474860 8 H 2.726067 2.468775 2.157318 2.511538 3.046595 9 C 3.913035 4.166416 2.589214 2.822493 2.842898 10 C 1.312286 2.066899 2.506038 3.026751 2.664071 11 H 2.085772 2.405072 3.487381 3.967307 3.725216 12 H 2.087104 3.036057 2.755581 3.212689 2.501624 13 H 4.700067 4.848932 3.505149 3.867282 3.691171 14 C 4.513403 4.909303 3.035045 2.848547 3.141293 15 H 5.579702 5.965256 4.094273 3.890827 4.101565 16 H 4.232158 4.732373 2.776186 2.264875 2.881409 6 7 8 9 10 6 C 0.000000 7 H 1.086062 0.000000 8 H 1.088222 1.755394 0.000000 9 C 1.519877 2.127804 2.124649 0.000000 10 C 3.713171 3.782344 4.026803 5.020772 0.000000 11 H 4.558984 4.541217 4.714349 5.953182 1.073252 12 H 4.113165 4.186622 4.639922 5.220388 1.074535 13 H 2.193163 2.375626 2.655496 1.076331 5.807001 14 C 2.538555 3.314485 3.078512 1.312169 5.521483 15 H 3.504121 4.164432 3.999067 2.077007 6.567760 16 H 2.830968 3.743019 3.334219 2.097419 5.133350 11 12 13 14 15 11 H 0.000000 12 H 1.828849 0.000000 13 H 6.691973 6.035582 0.000000 14 C 6.521398 5.559199 2.057033 0.000000 15 H 7.578526 6.550924 2.375714 1.073549 0.000000 16 H 6.143046 5.097413 3.034634 1.071882 1.822915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835094 0.210281 0.284318 2 1 0 1.913595 1.074133 0.921712 3 6 0 0.431521 -0.315839 0.045492 4 1 0 0.170432 -0.995942 0.849793 5 1 0 0.404013 -0.868336 -0.886476 6 6 0 -0.596682 0.836867 -0.019202 7 1 0 -0.330857 1.494478 -0.841647 8 1 0 -0.531442 1.414997 0.900437 9 6 0 -2.042899 0.405907 -0.200184 10 6 0 2.924121 -0.326684 -0.213463 11 1 0 3.897262 0.069906 0.004671 12 1 0 2.885233 -1.185878 -0.857588 13 1 0 -2.673979 1.154830 -0.646660 14 6 0 -2.571047 -0.753121 0.115253 15 1 0 -3.612449 -0.947070 -0.059029 16 1 0 -2.002452 -1.555578 0.541509 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3117719 1.4914388 1.3853401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2449081935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688041559 A.U. after 11 cycles Convg = 0.6879D-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 -0.005180399 0.000202037 0.001557345 2 1 -0.000430670 -0.000450594 0.001209033 3 6 0.000554698 0.003688656 -0.000674996 4 1 -0.000544254 0.000545374 0.000360050 5 1 -0.000549560 -0.001688741 0.001128763 6 6 -0.002313831 -0.003155519 0.000766550 7 1 0.000759363 0.000370768 0.001758155 8 1 0.000805492 0.001817032 -0.001484922 9 6 0.004168132 0.004919433 -0.004641250 10 6 0.003493389 -0.000915969 -0.002251844 11 1 0.000377276 -0.000480593 -0.000606095 12 1 0.000990348 -0.000018401 -0.000273279 13 1 -0.000647559 0.000904868 0.001709527 14 6 -0.001483456 -0.004281040 -0.000152533 15 1 0.000068617 -0.000843614 0.000874714 16 1 -0.000067586 -0.000613698 0.000720782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005180399 RMS 0.001971951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006026078 RMS 0.001346971 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-03 DEPred=-2.18D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1912D+00 Trust test= 1.26D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00245 0.01254 0.01301 Eigenvalues --- 0.02678 0.02681 0.02682 0.02746 0.03773 Eigenvalues --- 0.04106 0.05277 0.05389 0.09013 0.09651 Eigenvalues --- 0.12617 0.13025 0.15366 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.16339 0.21299 0.22004 Eigenvalues --- 0.22199 0.24543 0.28218 0.28540 0.31071 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37840 Eigenvalues --- 0.53963 0.57751 RFO step: Lambda=-2.07140477D-03 EMin= 1.91962275D-03 Quartic linear search produced a step of 0.19729. Iteration 1 RMS(Cart)= 0.10937845 RMS(Int)= 0.00392604 Iteration 2 RMS(Cart)= 0.00700536 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00008541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03413 0.00030 0.00098 0.00122 0.00220 2.03633 R2 2.86831 -0.00135 -0.00275 -0.00641 -0.00917 2.85915 R3 2.47986 0.00581 -0.00140 0.00857 0.00717 2.48703 R4 2.05069 0.00006 0.00251 0.00093 0.00344 2.05412 R5 2.04804 -0.00005 0.00128 0.00071 0.00199 2.05003 R6 2.92152 -0.00150 -0.00293 -0.00475 -0.00768 2.91384 R7 2.05236 -0.00096 0.00125 -0.00179 -0.00054 2.05182 R8 2.05644 -0.00019 0.00141 0.00064 0.00205 2.05849 R9 2.87215 -0.00180 -0.00938 -0.00676 -0.01614 2.85601 R10 2.03397 0.00028 0.00113 0.00112 0.00224 2.03622 R11 2.47964 0.00603 -0.00260 0.00923 0.00664 2.48628 R12 2.02815 0.00004 0.00018 0.00035 0.00053 2.02868 R13 2.03058 0.00015 0.00066 0.00067 0.00133 2.03191 R14 2.02871 -0.00003 0.00041 0.00012 0.00053 2.02925 R15 2.02556 0.00071 0.00225 0.00182 0.00406 2.02963 A1 2.02504 -0.00113 -0.00402 -0.00861 -0.01265 2.01239 A2 2.08572 0.00005 0.00048 0.00091 0.00136 2.08709 A3 2.17229 0.00108 0.00352 0.00789 0.01139 2.18368 A4 1.89980 -0.00009 0.00342 -0.00101 0.00243 1.90223 A5 1.91291 0.00003 0.00286 0.00513 0.00794 1.92086 A6 1.94243 0.00099 -0.00096 0.00862 0.00763 1.95006 A7 1.88783 -0.00030 -0.00289 -0.00929 -0.01223 1.87560 A8 1.91589 -0.00054 -0.00229 -0.00535 -0.00766 1.90824 A9 1.90417 -0.00013 -0.00015 0.00139 0.00115 1.90532 A10 1.89692 0.00082 0.00602 -0.00039 0.00573 1.90264 A11 1.89745 0.00077 0.00045 0.00489 0.00524 1.90269 A12 2.01131 -0.00280 -0.00981 -0.00491 -0.01470 1.99661 A13 1.87927 -0.00150 0.00034 -0.02041 -0.02012 1.85915 A14 1.89064 0.00111 0.00439 0.00460 0.00911 1.89974 A15 1.88422 0.00161 -0.00073 0.01475 0.01391 1.89812 A16 1.99326 0.00122 -0.00290 0.00287 -0.00038 1.99288 A17 2.22034 -0.00233 -0.00366 -0.00577 -0.00979 2.21056 A18 2.06954 0.00112 0.00661 0.00335 0.00962 2.07916 A19 2.12253 0.00045 0.00141 0.00390 0.00529 2.12782 A20 2.12296 0.00080 0.00274 0.00601 0.00874 2.13170 A21 2.03769 -0.00125 -0.00415 -0.00989 -0.01405 2.02364 A22 2.10714 0.00122 0.00272 0.00840 0.01100 2.11814 A23 2.14523 -0.00015 -0.00002 0.00097 0.00083 2.14606 A24 2.03073 -0.00106 -0.00269 -0.00899 -0.01179 2.01893 D1 -1.50001 0.00067 0.01248 0.17662 0.18910 -1.31091 D2 2.72165 0.00106 0.01237 0.18547 0.19788 2.91953 D3 0.61379 0.00056 0.01128 0.17475 0.18602 0.79981 D4 1.62405 0.00082 0.00967 0.18912 0.19878 1.82283 D5 -0.43748 0.00121 0.00957 0.19797 0.20756 -0.22992 D6 -2.54533 0.00071 0.00848 0.18724 0.19570 -2.34964 D7 0.00802 -0.00008 0.00061 0.00008 0.00070 0.00872 D8 -3.13576 0.00018 -0.00034 0.01037 0.01004 -3.12572 D9 -3.11547 -0.00023 0.00351 -0.01274 -0.00924 -3.12471 D10 0.02393 0.00004 0.00256 -0.00245 0.00010 0.02403 D11 1.05752 -0.00046 0.01258 -0.07800 -0.06538 0.99214 D12 -0.98337 0.00045 0.00872 -0.05617 -0.04744 -1.03081 D13 -3.10055 -0.00032 0.01638 -0.07569 -0.05935 3.12329 D14 -3.12131 -0.00029 0.01472 -0.07725 -0.06251 3.09937 D15 1.12099 0.00062 0.01086 -0.05541 -0.04457 1.07641 D16 -0.99619 -0.00015 0.01852 -0.07493 -0.05648 -1.05267 D17 -1.05546 -0.00105 0.00973 -0.09084 -0.08107 -1.13653 D18 -3.09636 -0.00014 0.00586 -0.06901 -0.06313 3.12370 D19 1.06966 -0.00091 0.01352 -0.08853 -0.07504 0.99462 D20 -2.71561 -0.00089 -0.02329 -0.15277 -0.17600 -2.89160 D21 0.41614 -0.00018 -0.03080 -0.09783 -0.12861 0.28752 D22 -0.58710 -0.00089 -0.01863 -0.15313 -0.17177 -0.75887 D23 2.54464 -0.00018 -0.02614 -0.09819 -0.12438 2.42026 D24 1.44325 -0.00122 -0.01633 -0.16692 -0.18325 1.26000 D25 -1.70819 -0.00051 -0.02385 -0.11198 -0.13586 -1.84405 D26 3.14123 -0.00079 0.00422 -0.04458 -0.04038 3.10085 D27 -0.01530 0.00002 -0.00168 -0.01257 -0.01427 -0.02957 D28 -0.01060 -0.00005 -0.00344 0.01248 0.00906 -0.00154 D29 3.11606 0.00076 -0.00935 0.04449 0.03516 -3.13197 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.358197 0.001800 NO RMS Displacement 0.109973 0.001200 NO Predicted change in Energy=-1.591982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830084 0.213850 0.313951 2 1 0 1.940504 1.050935 0.983487 3 6 0 0.419616 -0.312772 0.164271 4 1 0 0.156591 -0.877667 1.054928 5 1 0 0.363561 -0.991537 -0.680119 6 6 0 -0.597739 0.828604 -0.035287 7 1 0 -0.305931 1.415199 -0.901122 8 1 0 -0.552265 1.498588 0.822408 9 6 0 -2.025578 0.367585 -0.216590 10 6 0 2.889529 -0.275823 -0.294209 11 1 0 3.871320 0.129497 -0.138405 12 1 0 2.824577 -1.100453 -0.981162 13 1 0 -2.690240 1.127307 -0.593544 14 6 0 -2.510234 -0.820570 0.073944 15 1 0 -3.552070 -1.046130 -0.055722 16 1 0 -1.905788 -1.619511 0.461092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077582 0.000000 3 C 1.512996 2.200889 0.000000 4 H 2.130970 2.628108 1.086994 0.000000 5 H 2.142854 3.070183 1.084831 1.751054 0.000000 6 C 2.528679 2.744087 1.541939 2.160774 2.157040 7 H 2.735361 2.954811 2.155774 3.049145 2.507875 8 H 2.754027 2.537762 2.158407 2.490608 3.049106 9 C 3.895027 4.199638 2.566498 2.815896 2.787482 10 C 1.316078 2.072062 2.512377 3.106660 2.653618 11 H 2.092459 2.415727 3.493061 4.029594 3.722169 12 H 2.096122 3.044651 2.777823 3.363547 2.481751 13 H 4.700136 4.892510 3.509888 3.852509 3.717888 14 C 4.468332 4.913133 2.974901 2.842102 2.975993 15 H 5.540017 5.970428 4.044811 3.875060 3.965478 16 H 4.164084 4.711490 2.683872 2.270766 2.616611 6 7 8 9 10 6 C 0.000000 7 H 1.085778 0.000000 8 H 1.089306 1.743040 0.000000 9 C 1.511334 2.126797 2.128223 0.000000 10 C 3.667129 3.665905 4.030051 4.957648 0.000000 11 H 4.524585 4.436686 4.729236 5.902220 1.073533 12 H 4.040816 4.016838 4.627196 5.124813 1.075239 13 H 2.186191 2.421243 2.591082 1.077519 5.761266 14 C 2.527715 3.287608 3.126074 1.315680 5.439644 15 H 3.499017 4.160560 4.030575 2.086780 6.491875 16 H 2.819690 3.691156 3.418350 2.102892 5.036967 11 12 13 14 15 11 H 0.000000 12 H 1.821727 0.000000 13 H 6.652581 5.960400 0.000000 14 C 6.455381 5.445346 2.066922 0.000000 15 H 7.516359 6.443680 2.399132 1.073831 0.000000 16 H 6.065756 4.972511 3.045099 1.074033 1.818270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829438 0.187766 0.317050 2 1 0 1.954714 1.023153 0.986091 3 6 0 0.409364 -0.311702 0.165135 4 1 0 0.133822 -0.870640 1.055764 5 1 0 0.341824 -0.990000 -0.678790 6 6 0 -0.585422 0.848897 -0.037314 7 1 0 -0.280731 1.428999 -0.903086 8 1 0 -0.528655 1.518632 0.819902 9 6 0 -2.021539 0.415328 -0.220940 10 6 0 2.880389 -0.322770 -0.288686 11 1 0 3.869516 0.063686 -0.131359 12 1 0 2.800845 -1.146597 -0.975069 13 1 0 -2.670722 1.187389 -0.599794 14 6 0 -2.529555 -0.763010 0.069671 15 1 0 -3.575300 -0.968560 -0.061783 16 1 0 -1.941352 -1.573113 0.458637 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8265981 1.5236417 1.4163748 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9036587600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689680477 A.U. after 11 cycles Convg = 0.5876D-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 -0.001047420 0.000289977 0.000585119 2 1 0.000515089 -0.000985790 0.000747718 3 6 0.001731952 -0.001002096 -0.000885691 4 1 0.000212491 0.001327677 0.000169213 5 1 0.000594691 -0.000075187 0.000719335 6 6 0.002008102 -0.000737614 -0.000552475 7 1 0.000511138 -0.000520277 -0.000207367 8 1 -0.000636025 -0.000068560 -0.000812972 9 6 -0.001913022 0.003121110 0.001923876 10 6 0.000106190 0.000251065 -0.001750067 11 1 -0.000299442 0.000420329 0.000293480 12 1 -0.000620129 0.000019543 0.000710764 13 1 -0.000404170 -0.001064614 0.000292972 14 6 -0.000769219 -0.002173892 0.000349949 15 1 0.000326976 0.000271452 -0.000884635 16 1 -0.000317201 0.000926874 -0.000699220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121110 RMS 0.001000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003210359 RMS 0.000787542 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.64D-03 DEPred=-1.59D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 6.45D-01 DXNew= 1.4270D+00 1.9361D+00 Trust test= 1.03D+00 RLast= 6.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00228 0.00254 0.01264 0.01536 Eigenvalues --- 0.02680 0.02682 0.02709 0.02931 0.03841 Eigenvalues --- 0.04025 0.05303 0.05449 0.09089 0.09580 Eigenvalues --- 0.12678 0.13018 0.15879 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16358 0.21731 0.22000 Eigenvalues --- 0.22373 0.25687 0.28053 0.28553 0.33800 Eigenvalues --- 0.37111 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.39422 Eigenvalues --- 0.54320 0.57107 RFO step: Lambda=-1.37869427D-03 EMin= 1.17433210D-03 Quartic linear search produced a step of 0.49380. Iteration 1 RMS(Cart)= 0.11429698 RMS(Int)= 0.01726113 Iteration 2 RMS(Cart)= 0.02471737 RMS(Int)= 0.00028904 Iteration 3 RMS(Cart)= 0.00036841 RMS(Int)= 0.00011174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03633 -0.00025 0.00109 -0.00005 0.00104 2.03737 R2 2.85915 -0.00120 -0.00453 -0.00724 -0.01177 2.84738 R3 2.48703 -0.00057 0.00354 -0.00426 -0.00072 2.48631 R4 2.05412 -0.00060 0.00170 0.00000 0.00170 2.05582 R5 2.05003 -0.00054 0.00098 -0.00049 0.00050 2.05053 R6 2.91384 0.00068 -0.00379 0.00187 -0.00192 2.91192 R7 2.05182 0.00002 -0.00026 0.00152 0.00126 2.05308 R8 2.05849 -0.00071 0.00101 -0.00074 0.00027 2.05876 R9 2.85601 0.00246 -0.00797 0.00494 -0.00304 2.85297 R10 2.03622 -0.00060 0.00111 -0.00112 -0.00001 2.03620 R11 2.48628 0.00089 0.00328 -0.00165 0.00163 2.48790 R12 2.02868 -0.00007 0.00026 0.00000 0.00026 2.02894 R13 2.03191 -0.00043 0.00066 -0.00087 -0.00021 2.03169 R14 2.02925 -0.00027 0.00026 -0.00049 -0.00023 2.02901 R15 2.02963 -0.00112 0.00201 -0.00246 -0.00045 2.02917 A1 2.01239 0.00084 -0.00625 0.00183 -0.00443 2.00796 A2 2.08709 0.00012 0.00067 -0.00007 0.00059 2.08768 A3 2.18368 -0.00096 0.00563 -0.00177 0.00385 2.18753 A4 1.90223 -0.00003 0.00120 -0.00256 -0.00136 1.90088 A5 1.92086 -0.00008 0.00392 -0.00048 0.00341 1.92426 A6 1.95006 -0.00059 0.00377 -0.00478 -0.00104 1.94902 A7 1.87560 0.00016 -0.00604 0.00453 -0.00151 1.87409 A8 1.90824 0.00009 -0.00378 -0.00131 -0.00510 1.90313 A9 1.90532 0.00046 0.00057 0.00494 0.00546 1.91078 A10 1.90264 -0.00122 0.00283 -0.00391 -0.00112 1.90152 A11 1.90269 -0.00054 0.00259 -0.00166 0.00095 1.90364 A12 1.99661 0.00321 -0.00726 0.01675 0.00948 2.00610 A13 1.85915 0.00047 -0.00994 -0.00218 -0.01212 1.84703 A14 1.89974 -0.00068 0.00450 0.00036 0.00483 1.90458 A15 1.89812 -0.00140 0.00687 -0.01061 -0.00374 1.89438 A16 1.99288 0.00058 -0.00019 0.00171 0.00104 1.99391 A17 2.21056 0.00090 -0.00483 0.00706 0.00174 2.21229 A18 2.07916 -0.00146 0.00475 -0.00650 -0.00224 2.07693 A19 2.12782 -0.00030 0.00261 -0.00095 0.00164 2.12947 A20 2.13170 -0.00057 0.00432 -0.00239 0.00191 2.13361 A21 2.02364 0.00088 -0.00694 0.00342 -0.00353 2.02011 A22 2.11814 -0.00045 0.00543 -0.00191 0.00333 2.12147 A23 2.14606 -0.00009 0.00041 0.00076 0.00098 2.14704 A24 2.01893 0.00055 -0.00582 0.00156 -0.00445 2.01448 D1 -1.31091 0.00077 0.09338 0.15957 0.25295 -1.05796 D2 2.91953 0.00063 0.09771 0.15588 0.25361 -3.11005 D3 0.79981 0.00049 0.09186 0.15315 0.24501 1.04482 D4 1.82283 0.00078 0.09816 0.15773 0.25587 2.07870 D5 -0.22992 0.00064 0.10249 0.15404 0.25654 0.02662 D6 -2.34964 0.00050 0.09664 0.15131 0.24793 -2.10171 D7 0.00872 -0.00007 0.00035 -0.00230 -0.00194 0.00678 D8 -3.12572 -0.00037 0.00496 -0.01621 -0.01124 -3.13696 D9 -3.12471 -0.00009 -0.00456 -0.00040 -0.00497 -3.12968 D10 0.02403 -0.00038 0.00005 -0.01430 -0.01426 0.00977 D11 0.99214 -0.00026 -0.03228 0.00629 -0.02599 0.96615 D12 -1.03081 0.00015 -0.02342 0.01195 -0.01146 -1.04227 D13 3.12329 0.00016 -0.02930 0.01540 -0.01391 3.10939 D14 3.09937 -0.00061 -0.03087 -0.00089 -0.03176 3.06761 D15 1.07641 -0.00020 -0.02201 0.00478 -0.01723 1.05918 D16 -1.05267 -0.00019 -0.02789 0.00822 -0.01968 -1.07234 D17 -1.13653 -0.00009 -0.04003 0.00665 -0.03338 -1.16992 D18 3.12370 0.00032 -0.03117 0.01231 -0.01886 3.10484 D19 0.99462 0.00033 -0.03705 0.01576 -0.02130 0.97332 D20 -2.89160 -0.00004 -0.08691 -0.09662 -0.18351 -3.07512 D21 0.28752 -0.00076 -0.06351 -0.16841 -0.23199 0.05554 D22 -0.75887 0.00008 -0.08482 -0.08988 -0.17465 -0.93352 D23 2.42026 -0.00065 -0.06142 -0.16167 -0.22312 2.19713 D24 1.26000 -0.00049 -0.09049 -0.09802 -0.18845 1.07155 D25 -1.84405 -0.00122 -0.06709 -0.16981 -0.23693 -2.08098 D26 3.10085 0.00110 -0.01994 0.06830 0.04830 -3.13404 D27 -0.02957 0.00014 -0.00705 0.02242 0.01531 -0.01426 D28 -0.00154 0.00029 0.00447 -0.00684 -0.00231 -0.00385 D29 -3.13197 -0.00066 0.01736 -0.05272 -0.03529 3.11593 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.435813 0.001800 NO RMS Displacement 0.134367 0.001200 NO Predicted change in Energy=-1.312566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831824 0.189316 0.376059 2 1 0 2.000049 0.955916 1.115241 3 6 0 0.415118 -0.317075 0.293208 4 1 0 0.138066 -0.748167 1.252848 5 1 0 0.340577 -1.104643 -0.449496 6 6 0 -0.573502 0.812544 -0.054681 7 1 0 -0.252083 1.291568 -0.975323 8 1 0 -0.520097 1.581844 0.714881 9 6 0 -2.011911 0.377491 -0.199543 10 6 0 2.835162 -0.232472 -0.363174 11 1 0 3.828483 0.159465 -0.251508 12 1 0 2.714394 -0.991416 -1.115047 13 1 0 -2.682971 1.162886 -0.505916 14 6 0 -2.492708 -0.832234 -0.002863 15 1 0 -3.535231 -1.051181 -0.137239 16 1 0 -1.879234 -1.666739 0.280476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078131 0.000000 3 C 1.506769 2.192773 0.000000 4 H 2.125195 2.527809 1.087892 0.000000 5 H 2.140021 3.073785 1.085094 1.751017 0.000000 6 C 2.521813 2.830625 1.540920 2.156798 2.160329 7 H 2.717326 3.091152 2.154545 3.045896 2.523800 8 H 2.754172 2.627396 2.158316 2.480229 3.051842 9 C 3.891148 4.261345 2.572100 2.828241 2.791666 10 C 1.315697 2.072533 2.508905 3.186189 2.644067 11 H 2.093174 2.417748 3.489249 4.087305 3.715192 12 H 2.096773 3.045748 2.779314 3.507644 2.467952 13 H 4.702031 4.960007 3.525201 3.834531 3.779777 14 C 4.459678 4.963114 2.967912 2.916307 2.881179 15 H 5.532412 6.019674 4.040972 3.939196 3.888733 16 H 4.150425 4.756468 2.661918 2.420491 2.403408 6 7 8 9 10 6 C 0.000000 7 H 1.086442 0.000000 8 H 1.089449 1.735765 0.000000 9 C 1.509728 2.129406 2.124181 0.000000 10 C 3.578577 3.496928 3.963799 4.888042 0.000000 11 H 4.454516 4.296112 4.676239 5.844693 1.073671 12 H 3.897295 3.745868 4.520203 5.005000 1.075125 13 H 2.185455 2.479137 2.518709 1.077511 5.693610 14 C 2.528108 3.236760 3.199081 1.316542 5.373615 15 H 3.500304 4.119456 4.092672 2.089375 6.426759 16 H 2.822075 3.602254 3.548133 2.104020 4.969601 11 12 13 14 15 11 H 0.000000 12 H 1.819731 0.000000 13 H 6.593224 5.843254 0.000000 14 C 6.403338 5.326932 2.066341 0.000000 15 H 7.463444 6.325938 2.400909 1.073708 0.000000 16 H 6.016316 4.848192 3.044863 1.073793 1.815413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834398 0.155998 0.359804 2 1 0 2.026848 0.932891 1.082138 3 6 0 0.404015 -0.312945 0.293115 4 1 0 0.119593 -0.716235 1.262635 5 1 0 0.304623 -1.113436 -0.432670 6 6 0 -0.554895 0.835900 -0.074422 7 1 0 -0.224638 1.286688 -1.006128 8 1 0 -0.477011 1.619272 0.678679 9 6 0 -2.005302 0.437560 -0.204513 10 6 0 2.822491 -0.308431 -0.374387 11 1 0 3.826652 0.058340 -0.274835 12 1 0 2.677633 -1.079238 -1.109755 13 1 0 -2.656002 1.234535 -0.524596 14 6 0 -2.518115 -0.754169 0.019291 15 1 0 -3.566829 -0.947175 -0.106388 16 1 0 -1.926425 -1.599123 0.317597 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4167404 1.5447528 1.4462608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3408996451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690703502 A.U. after 12 cycles Convg = 0.4092D-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 0.000860479 0.001628125 0.001719115 2 1 0.000533017 -0.000518760 -0.000428777 3 6 -0.001003540 -0.003755108 0.000075225 4 1 -0.000380062 0.000731373 -0.000744955 5 1 0.001105714 0.000937879 -0.000029286 6 6 0.002114066 0.002764099 0.001348178 7 1 -0.000392869 -0.001193353 -0.000922101 8 1 -0.000240173 -0.000821294 -0.000123073 9 6 -0.001748066 0.000014484 -0.001270878 10 6 0.000883529 -0.000547861 -0.001524590 11 1 -0.000489827 0.000787750 0.000340807 12 1 -0.001013745 -0.000074120 0.000699736 13 1 -0.000189888 -0.000425935 0.001168608 14 6 0.000040573 -0.001973101 -0.001215483 15 1 -0.000077439 0.001129820 0.000136984 16 1 -0.000001769 0.001316001 0.000770490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003755108 RMS 0.001152854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001904928 RMS 0.000703401 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.02D-03 DEPred=-1.31D-03 R= 7.79D-01 SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.4000D+00 2.4185D+00 Trust test= 7.79D-01 RLast= 8.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00227 0.00326 0.01266 0.01599 Eigenvalues --- 0.02680 0.02682 0.02687 0.03170 0.03846 Eigenvalues --- 0.04044 0.05289 0.05458 0.09087 0.09682 Eigenvalues --- 0.12692 0.13080 0.15893 0.15999 0.16000 Eigenvalues --- 0.16004 0.16032 0.16270 0.21621 0.21944 Eigenvalues --- 0.22346 0.25404 0.28264 0.28552 0.32748 Eigenvalues --- 0.37050 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37352 0.38284 Eigenvalues --- 0.54205 0.57136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.58030424D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07931 -0.07931 Iteration 1 RMS(Cart)= 0.08596399 RMS(Int)= 0.00273126 Iteration 2 RMS(Cart)= 0.00493697 RMS(Int)= 0.00005819 Iteration 3 RMS(Cart)= 0.00001188 RMS(Int)= 0.00005786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03737 -0.00058 0.00008 -0.00110 -0.00102 2.03636 R2 2.84738 0.00120 -0.00093 0.00138 0.00044 2.84782 R3 2.48631 -0.00025 -0.00006 -0.00174 -0.00180 2.48451 R4 2.05582 -0.00085 0.00013 -0.00116 -0.00103 2.05479 R5 2.05053 -0.00074 0.00004 -0.00141 -0.00137 2.04916 R6 2.91192 0.00094 -0.00015 0.00253 0.00238 2.91430 R7 2.05308 0.00014 0.00010 0.00128 0.00138 2.05446 R8 2.05876 -0.00068 0.00002 -0.00115 -0.00113 2.05763 R9 2.85297 0.00190 -0.00024 0.00358 0.00334 2.85631 R10 2.03620 -0.00052 0.00000 -0.00107 -0.00107 2.03514 R11 2.48790 -0.00047 0.00013 -0.00215 -0.00202 2.48588 R12 2.02894 -0.00013 0.00002 -0.00022 -0.00020 2.02875 R13 2.03169 -0.00032 -0.00002 -0.00069 -0.00070 2.03099 R14 2.02901 -0.00017 -0.00002 -0.00035 -0.00036 2.02865 R15 2.02917 -0.00082 -0.00004 -0.00175 -0.00179 2.02739 A1 2.00796 0.00142 -0.00035 0.00523 0.00480 2.01276 A2 2.08768 0.00018 0.00005 -0.00003 -0.00007 2.08762 A3 2.18753 -0.00160 0.00031 -0.00510 -0.00488 2.18266 A4 1.90088 0.00084 -0.00011 0.00645 0.00633 1.90720 A5 1.92426 -0.00017 0.00027 -0.00489 -0.00463 1.91964 A6 1.94902 -0.00147 -0.00008 -0.00931 -0.00941 1.93962 A7 1.87409 0.00017 -0.00012 0.00661 0.00649 1.88058 A8 1.90313 -0.00006 -0.00040 -0.00188 -0.00228 1.90085 A9 1.91078 0.00075 0.00043 0.00369 0.00409 1.91487 A10 1.90152 -0.00065 -0.00009 -0.00387 -0.00396 1.89757 A11 1.90364 -0.00046 0.00008 -0.00034 -0.00026 1.90337 A12 2.00610 0.00163 0.00075 0.00692 0.00768 2.01378 A13 1.84703 0.00082 -0.00096 0.00633 0.00536 1.85239 A14 1.90458 -0.00072 0.00038 -0.00503 -0.00465 1.89993 A15 1.89438 -0.00067 -0.00030 -0.00392 -0.00422 1.89016 A16 1.99391 0.00020 0.00008 -0.00031 -0.00037 1.99355 A17 2.21229 0.00051 0.00014 0.00354 0.00354 2.21583 A18 2.07693 -0.00070 -0.00018 -0.00294 -0.00326 2.07367 A19 2.12947 -0.00042 0.00013 -0.00168 -0.00155 2.12791 A20 2.13361 -0.00096 0.00015 -0.00491 -0.00476 2.12884 A21 2.02011 0.00137 -0.00028 0.00660 0.00632 2.02643 A22 2.12147 -0.00090 0.00026 -0.00438 -0.00433 2.11714 A23 2.14704 -0.00032 0.00008 -0.00093 -0.00107 2.14597 A24 2.01448 0.00124 -0.00035 0.00603 0.00547 2.01995 D1 -1.05796 0.00035 0.02006 0.10549 0.12554 -0.93242 D2 -3.11005 -0.00026 0.02011 0.09646 0.11658 -2.99346 D3 1.04482 -0.00010 0.01943 0.10153 0.12093 1.16574 D4 2.07870 0.00064 0.02029 0.12900 0.14931 2.22801 D5 0.02662 0.00003 0.02035 0.11997 0.14035 0.16696 D6 -2.10171 0.00020 0.01966 0.12504 0.14469 -1.95702 D7 0.00678 -0.00021 -0.00015 -0.00156 -0.00173 0.00504 D8 -3.13696 -0.00012 -0.00089 0.00039 -0.00052 -3.13748 D9 -3.12968 -0.00052 -0.00039 -0.02607 -0.02645 3.12706 D10 0.00977 -0.00043 -0.00113 -0.02412 -0.02523 -0.01546 D11 0.96615 0.00020 -0.00206 0.09494 0.09287 1.05902 D12 -1.04227 -0.00017 -0.00091 0.08970 0.08878 -0.95349 D13 3.10939 -0.00009 -0.00110 0.09024 0.08912 -3.08467 D14 3.06761 0.00027 -0.00252 0.09584 0.09333 -3.12225 D15 1.05918 -0.00010 -0.00137 0.09061 0.08925 1.14843 D16 -1.07234 -0.00001 -0.00156 0.09115 0.08959 -0.98276 D17 -1.16992 0.00087 -0.00265 0.10482 0.10218 -1.06774 D18 3.10484 0.00050 -0.00150 0.09958 0.09809 -3.08025 D19 0.97332 0.00058 -0.00169 0.10012 0.09843 1.07175 D20 -3.07512 -0.00022 -0.01455 -0.07521 -0.08978 3.11829 D21 0.05554 0.00023 -0.01840 -0.04237 -0.06076 -0.00523 D22 -0.93352 -0.00046 -0.01385 -0.07928 -0.09314 -1.02666 D23 2.19713 -0.00001 -0.01770 -0.04644 -0.06413 2.13301 D24 1.07155 -0.00023 -0.01495 -0.07656 -0.09151 0.98004 D25 -2.08098 0.00022 -0.01879 -0.04372 -0.06250 -2.14347 D26 -3.13404 -0.00057 0.00383 -0.02752 -0.02367 3.12548 D27 -0.01426 0.00063 0.00121 0.01450 0.01572 0.00146 D28 -0.00385 -0.00010 -0.00018 0.00674 0.00655 0.00270 D29 3.11593 0.00110 -0.00280 0.04875 0.04594 -3.12131 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.274260 0.001800 NO RMS Displacement 0.087531 0.001200 NO Predicted change in Energy=-3.011495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829327 0.154489 0.429524 2 1 0 1.990857 0.846347 1.239737 3 6 0 0.419209 -0.359001 0.291848 4 1 0 0.094103 -0.774535 1.242618 5 1 0 0.384374 -1.153474 -0.445347 6 6 0 -0.546921 0.771766 -0.115922 7 1 0 -0.230609 1.171703 -1.076101 8 1 0 -0.457579 1.589985 0.596915 9 6 0 -2.003468 0.378218 -0.206510 10 6 0 2.829511 -0.163537 -0.362338 11 1 0 3.813509 0.243308 -0.225328 12 1 0 2.710199 -0.846284 -1.183749 13 1 0 -2.664041 1.186810 -0.470398 14 6 0 -2.516625 -0.811944 0.018543 15 1 0 -3.572854 -0.987617 -0.058625 16 1 0 -1.923053 -1.659130 0.303054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077593 0.000000 3 C 1.507004 2.195777 0.000000 4 H 2.129604 2.494984 1.087348 0.000000 5 H 2.136365 3.069134 1.084370 1.754160 0.000000 6 C 2.514975 2.878141 1.542180 2.155828 2.163881 7 H 2.746810 3.225504 2.153277 3.044624 2.486463 8 H 2.705292 2.638381 2.158789 2.512417 3.053156 9 C 3.891646 4.273805 2.580933 2.797966 2.846913 10 C 1.314745 2.071196 2.505139 3.229808 2.639234 11 H 2.091339 2.414981 3.485903 4.126118 3.709228 12 H 2.092876 3.042324 2.768297 3.568805 2.459485 13 H 4.697436 4.970770 3.532277 3.793238 3.843227 14 C 4.471040 4.955668 2.983115 2.883689 2.957640 15 H 5.543127 6.000338 4.056421 3.896820 3.979537 16 H 4.169600 4.740621 2.678928 2.394620 2.477905 6 7 8 9 10 6 C 0.000000 7 H 1.087173 0.000000 8 H 1.088853 1.739384 0.000000 9 C 1.511494 2.128106 2.122179 0.000000 10 C 3.512237 3.414184 3.847072 4.865744 0.000000 11 H 4.393699 4.235637 4.553220 5.818571 1.073567 12 H 3.790406 3.568222 4.375042 4.967199 1.074753 13 H 2.186347 2.507728 2.483986 1.076947 5.658112 14 C 2.530999 3.218536 3.216124 1.315472 5.398766 15 H 3.500712 4.107131 4.096182 2.085749 6.462323 16 H 2.824631 3.574920 3.576412 2.101645 5.026570 11 12 13 14 15 11 H 0.000000 12 H 1.822929 0.000000 13 H 6.550489 5.790061 0.000000 14 C 6.422120 5.363430 2.062962 0.000000 15 H 7.490081 6.384563 2.392412 1.073515 0.000000 16 H 6.066845 4.933390 3.040834 1.072846 1.817576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831939 0.078031 0.418525 2 1 0 2.022131 0.712629 1.268417 3 6 0 0.404150 -0.377693 0.261059 4 1 0 0.070687 -0.839853 1.187092 5 1 0 0.337482 -1.123472 -0.523306 6 6 0 -0.524886 0.808320 -0.068460 7 1 0 -0.200806 1.255800 -1.004772 8 1 0 -0.403072 1.577435 0.692608 9 6 0 -1.994655 0.470910 -0.171171 10 6 0 2.815745 -0.224330 -0.399556 11 1 0 3.813994 0.139556 -0.245830 12 1 0 2.667992 -0.850585 -1.260409 13 1 0 -2.628553 1.316266 -0.379404 14 6 0 -2.547155 -0.712728 -0.015572 15 1 0 -3.609260 -0.847256 -0.094759 16 1 0 -1.981422 -1.595575 0.211419 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6770782 1.5383563 1.4522798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4263881939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690892894 A.U. after 12 cycles Convg = 0.4379D-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 -0.000031475 0.002181749 0.001486440 2 1 0.000133402 -0.000232389 -0.000318516 3 6 -0.001448976 -0.002767815 0.000836071 4 1 0.000218456 0.000323056 -0.000843999 5 1 -0.000131633 0.000365556 -0.000051085 6 6 0.000912298 0.002255898 -0.000366081 7 1 0.000057504 -0.000445972 0.000181581 8 1 -0.000073444 -0.000664846 -0.000165795 9 6 -0.000553660 0.001117842 0.001133990 10 6 0.001496103 -0.000664988 -0.001468786 11 1 -0.000206129 0.000125864 0.000203406 12 1 -0.000332269 -0.000180697 0.000214096 13 1 0.000135938 -0.000225056 -0.000905009 14 6 -0.000641700 -0.001522706 0.001393211 15 1 0.000029468 0.000241032 -0.000578179 16 1 0.000436118 0.000093473 -0.000751346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767815 RMS 0.000913685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001535868 RMS 0.000475993 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.89D-04 DEPred=-3.01D-04 R= 6.29D-01 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 4.0363D+00 1.4309D+00 Trust test= 6.29D-01 RLast= 4.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00228 0.00338 0.01255 0.01678 Eigenvalues --- 0.02641 0.02683 0.02690 0.03622 0.03940 Eigenvalues --- 0.04092 0.05269 0.05310 0.08990 0.09756 Eigenvalues --- 0.12545 0.13119 0.14875 0.15994 0.16000 Eigenvalues --- 0.16001 0.16035 0.16267 0.20702 0.21957 Eigenvalues --- 0.22182 0.25745 0.27997 0.28551 0.32799 Eigenvalues --- 0.36846 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37417 0.38043 Eigenvalues --- 0.54220 0.57863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98864408D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73022 0.26102 0.00877 Iteration 1 RMS(Cart)= 0.02774864 RMS(Int)= 0.00030460 Iteration 2 RMS(Cart)= 0.00043553 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03636 -0.00037 0.00027 -0.00144 -0.00117 2.03518 R2 2.84782 0.00142 -0.00002 0.00576 0.00575 2.85357 R3 2.48451 0.00154 0.00049 0.00250 0.00299 2.48750 R4 2.05479 -0.00093 0.00026 -0.00290 -0.00263 2.05216 R5 2.04916 -0.00023 0.00036 -0.00141 -0.00105 2.04811 R6 2.91430 0.00045 -0.00063 0.00239 0.00176 2.91606 R7 2.05446 -0.00031 -0.00038 -0.00063 -0.00101 2.05345 R8 2.05763 -0.00061 0.00030 -0.00215 -0.00185 2.05579 R9 2.85631 0.00063 -0.00087 0.00432 0.00345 2.85976 R10 2.03514 -0.00003 0.00029 -0.00068 -0.00039 2.03474 R11 2.48588 0.00115 0.00053 0.00171 0.00225 2.48813 R12 2.02875 -0.00012 0.00005 -0.00041 -0.00036 2.02839 R13 2.03099 -0.00001 0.00019 -0.00041 -0.00022 2.03077 R14 2.02865 -0.00003 0.00010 -0.00027 -0.00017 2.02848 R15 2.02739 -0.00003 0.00049 -0.00090 -0.00041 2.02697 A1 2.01276 0.00066 -0.00126 0.00570 0.00446 2.01722 A2 2.08762 0.00027 0.00001 0.00061 0.00065 2.08826 A3 2.18266 -0.00092 0.00128 -0.00640 -0.00510 2.17756 A4 1.90720 0.00046 -0.00170 0.00545 0.00376 1.91097 A5 1.91964 0.00027 0.00122 -0.00270 -0.00149 1.91814 A6 1.93962 -0.00096 0.00255 -0.00739 -0.00484 1.93477 A7 1.88058 -0.00006 -0.00174 0.00429 0.00256 1.88314 A8 1.90085 0.00022 0.00066 0.00107 0.00173 1.90258 A9 1.91487 0.00010 -0.00115 -0.00029 -0.00144 1.91342 A10 1.89757 -0.00001 0.00108 -0.00377 -0.00271 1.89485 A11 1.90337 0.00014 0.00006 0.00106 0.00112 1.90449 A12 2.01378 -0.00079 -0.00215 -0.00136 -0.00353 2.01025 A13 1.85239 0.00010 -0.00134 0.00580 0.00447 1.85686 A14 1.89993 0.00027 0.00121 -0.00284 -0.00165 1.89828 A15 1.89016 0.00036 0.00117 0.00180 0.00298 1.89313 A16 1.99355 0.00026 0.00009 0.00181 0.00187 1.99542 A17 2.21583 -0.00053 -0.00097 -0.00142 -0.00242 2.21341 A18 2.07367 0.00029 0.00090 -0.00018 0.00068 2.07435 A19 2.12791 -0.00013 0.00040 -0.00173 -0.00132 2.12659 A20 2.12884 -0.00033 0.00127 -0.00403 -0.00277 2.12608 A21 2.02643 0.00046 -0.00167 0.00576 0.00409 2.03051 A22 2.11714 -0.00020 0.00114 -0.00328 -0.00214 2.11500 A23 2.14597 -0.00034 0.00028 -0.00245 -0.00217 2.14380 A24 2.01995 0.00055 -0.00144 0.00586 0.00443 2.02438 D1 -0.93242 0.00006 -0.03609 0.00194 -0.03414 -0.96656 D2 -2.99346 -0.00031 -0.03368 -0.00495 -0.03863 -3.03209 D3 1.16574 0.00002 -0.03477 0.00216 -0.03260 1.13314 D4 2.22801 0.00000 -0.04252 0.00779 -0.03474 2.19327 D5 0.16696 -0.00037 -0.04011 0.00089 -0.03923 0.12774 D6 -1.95702 -0.00004 -0.04121 0.00801 -0.03320 -1.99022 D7 0.00504 -0.00005 0.00048 -0.00273 -0.00224 0.00280 D8 -3.13748 -0.00019 0.00024 -0.00492 -0.00468 3.14103 D9 3.12706 0.00001 0.00718 -0.00876 -0.00158 3.12547 D10 -0.01546 -0.00013 0.00693 -0.01095 -0.00402 -0.01948 D11 1.05902 -0.00006 -0.02483 0.00115 -0.02367 1.03535 D12 -0.95349 -0.00026 -0.02385 -0.00426 -0.02810 -0.98159 D13 -3.08467 -0.00028 -0.02392 -0.00648 -0.03039 -3.11506 D14 -3.12225 0.00005 -0.02490 0.00399 -0.02091 3.14002 D15 1.14843 -0.00014 -0.02393 -0.00142 -0.02535 1.12308 D16 -0.98276 -0.00017 -0.02400 -0.00364 -0.02763 -1.01039 D17 -1.06774 0.00016 -0.02727 0.00964 -0.01764 -1.08539 D18 -3.08025 -0.00003 -0.02630 0.00423 -0.02208 -3.10233 D19 1.07175 -0.00005 -0.02637 0.00201 -0.02436 1.04739 D20 3.11829 0.00039 0.02583 0.00864 0.03447 -3.13043 D21 -0.00523 -0.00019 0.01843 -0.00545 0.01297 0.00775 D22 -1.02666 0.00003 0.02666 0.00050 0.02717 -0.99950 D23 2.13301 -0.00056 0.01926 -0.01358 0.00567 2.13868 D24 0.98004 0.00048 0.02634 0.00681 0.03316 1.01320 D25 -2.14347 -0.00011 0.01894 -0.00727 0.01166 -2.13181 D26 3.12548 0.00074 0.00596 0.01294 0.01889 -3.13881 D27 0.00146 -0.00033 -0.00438 0.00394 -0.00044 0.00102 D28 0.00270 0.00013 -0.00175 -0.00174 -0.00348 -0.00078 D29 -3.12131 -0.00094 -0.01208 -0.01074 -0.02282 3.13906 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.086965 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-7.864572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831386 0.166291 0.420384 2 1 0 2.000598 0.881964 1.207181 3 6 0 0.417545 -0.350784 0.302383 4 1 0 0.104106 -0.769093 1.254260 5 1 0 0.374120 -1.140319 -0.438835 6 6 0 -0.551278 0.783886 -0.091441 7 1 0 -0.230306 1.198096 -1.043382 8 1 0 -0.471779 1.588839 0.636024 9 6 0 -2.005376 0.379531 -0.202014 10 6 0 2.826032 -0.181335 -0.368639 11 1 0 3.811581 0.227341 -0.251114 12 1 0 2.696389 -0.892304 -1.163975 13 1 0 -2.667589 1.178946 -0.487977 14 6 0 -2.509548 -0.818288 0.009253 15 1 0 -3.561041 -1.005545 -0.098166 16 1 0 -1.908901 -1.660121 0.293979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076973 0.000000 3 C 1.510045 2.200995 0.000000 4 H 2.133960 2.514932 1.085955 0.000000 5 H 2.137548 3.073179 1.083815 1.754220 0.000000 6 C 2.514056 2.864980 1.543111 2.156893 2.163241 7 H 2.730898 3.184636 2.151702 3.043160 2.489777 8 H 2.715642 2.634111 2.159711 2.504736 3.052731 9 C 3.892762 4.276225 2.580373 2.808913 2.833378 10 C 1.316329 2.072476 2.505951 3.223064 2.633715 11 H 2.091844 2.415537 3.487129 4.123640 3.704305 12 H 2.092617 3.042126 2.763436 3.547248 2.445460 13 H 4.700145 4.975312 3.533101 3.809534 3.825363 14 C 4.470138 4.966619 2.978651 2.895454 2.935988 15 H 5.542595 6.016514 4.051950 3.913857 3.952178 16 H 4.164313 4.751875 2.669605 2.401723 2.453445 6 7 8 9 10 6 C 0.000000 7 H 1.086639 0.000000 8 H 1.087875 1.741089 0.000000 9 C 1.513318 2.128103 2.125241 0.000000 10 C 3.523452 3.420425 3.875361 4.866708 0.000000 11 H 4.401112 4.231655 4.581252 5.819156 1.073376 12 H 3.808843 3.598591 4.408328 4.964830 1.074636 13 H 2.189084 2.499839 2.500594 1.076738 5.660785 14 C 2.532177 3.220060 3.215525 1.316660 5.386736 15 H 3.501540 4.104054 4.100414 2.085501 6.445710 16 H 2.822208 3.574300 3.569041 2.101308 5.004544 11 12 13 14 15 11 H 0.000000 12 H 1.824985 0.000000 13 H 6.552962 5.789587 0.000000 14 C 6.412317 5.337015 2.064257 0.000000 15 H 7.476561 6.348560 2.392114 1.073425 0.000000 16 H 6.048435 4.891204 3.040948 1.072627 1.819839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834336 0.104092 0.405909 2 1 0 2.031870 0.788903 1.213303 3 6 0 0.403422 -0.362064 0.281739 4 1 0 0.081866 -0.799267 1.222352 5 1 0 0.329416 -1.126238 -0.483256 6 6 0 -0.529459 0.815719 -0.070044 7 1 0 -0.200511 1.248580 -1.010900 8 1 0 -0.418970 1.594532 0.681431 9 6 0 -1.996819 0.463266 -0.183021 10 6 0 2.812216 -0.251432 -0.400364 11 1 0 3.811478 0.120600 -0.277062 12 1 0 2.654334 -0.932585 -1.216419 13 1 0 -2.633771 1.292648 -0.439502 14 6 0 -2.539267 -0.723249 -0.005466 15 1 0 -3.597017 -0.872227 -0.111354 16 1 0 -1.965263 -1.592933 0.248890 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5519398 1.5415378 1.4527497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3644627913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690967959 A.U. after 11 cycles Convg = 0.2093D-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 0.000227204 0.000035142 -0.000318031 2 1 -0.000116720 -0.000022681 0.000000398 3 6 0.000197575 -0.000234671 0.000426829 4 1 0.000080821 0.000005058 -0.000011322 5 1 0.000001966 0.000045504 -0.000076283 6 6 -0.000226614 0.000364638 -0.000303901 7 1 -0.000038097 -0.000015897 0.000027746 8 1 0.000023110 -0.000126122 0.000006211 9 6 0.000010869 -0.000380169 -0.000004944 10 6 -0.000303993 -0.000043859 0.000247265 11 1 0.000004437 -0.000046676 0.000019012 12 1 -0.000000493 0.000066370 -0.000033258 13 1 -0.000001407 0.000110609 0.000075047 14 6 0.000115353 0.000232400 -0.000143695 15 1 -0.000000807 0.000003992 0.000059409 16 1 0.000026795 0.000006362 0.000029517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426829 RMS 0.000156382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360016 RMS 0.000086452 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.51D-05 DEPred=-7.86D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9875D-01 Trust test= 9.54D-01 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00227 0.00338 0.01275 0.01689 Eigenvalues --- 0.02682 0.02690 0.02700 0.03782 0.03975 Eigenvalues --- 0.04050 0.05146 0.05314 0.08954 0.09690 Eigenvalues --- 0.12587 0.13104 0.14881 0.15996 0.16000 Eigenvalues --- 0.16033 0.16035 0.16288 0.20480 0.21949 Eigenvalues --- 0.22238 0.25545 0.27996 0.28858 0.32820 Eigenvalues --- 0.36715 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37374 0.38085 Eigenvalues --- 0.54231 0.58985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.18480000D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92760 0.05230 0.02090 -0.00079 Iteration 1 RMS(Cart)= 0.00756188 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03518 -0.00003 0.00011 -0.00020 -0.00010 2.03509 R2 2.85357 -0.00019 -0.00043 -0.00008 -0.00051 2.85306 R3 2.48750 -0.00036 -0.00018 -0.00058 -0.00077 2.48674 R4 2.05216 -0.00004 0.00021 -0.00033 -0.00012 2.05204 R5 2.04811 0.00002 0.00010 -0.00001 0.00009 2.04821 R6 2.91606 0.00027 -0.00018 0.00117 0.00099 2.91705 R7 2.05345 -0.00004 0.00005 -0.00009 -0.00004 2.05341 R8 2.05579 -0.00009 0.00016 -0.00034 -0.00018 2.05560 R9 2.85976 -0.00014 -0.00032 -0.00010 -0.00042 2.85933 R10 2.03474 0.00006 0.00005 0.00013 0.00018 2.03492 R11 2.48813 -0.00028 -0.00012 -0.00054 -0.00066 2.48746 R12 2.02839 -0.00001 0.00003 -0.00005 -0.00002 2.02836 R13 2.03077 -0.00002 0.00003 -0.00006 -0.00003 2.03074 R14 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R15 2.02697 0.00002 0.00007 -0.00003 0.00003 2.02700 A1 2.01722 -0.00009 -0.00042 -0.00015 -0.00057 2.01665 A2 2.08826 0.00014 -0.00004 0.00085 0.00081 2.08907 A3 2.17756 -0.00005 0.00047 -0.00066 -0.00019 2.17737 A4 1.91097 -0.00005 -0.00040 0.00033 -0.00007 1.91090 A5 1.91814 0.00000 0.00020 -0.00054 -0.00034 1.91781 A6 1.93477 0.00002 0.00054 -0.00071 -0.00017 1.93460 A7 1.88314 0.00003 -0.00032 0.00084 0.00052 1.88366 A8 1.90258 0.00006 -0.00008 0.00079 0.00070 1.90329 A9 1.91342 -0.00005 0.00003 -0.00065 -0.00062 1.91280 A10 1.89485 0.00010 0.00027 0.00062 0.00090 1.89576 A11 1.90449 -0.00007 -0.00008 -0.00115 -0.00122 1.90327 A12 2.01025 -0.00012 0.00011 -0.00063 -0.00053 2.00972 A13 1.85686 0.00001 -0.00044 0.00119 0.00075 1.85761 A14 1.89828 0.00002 0.00022 0.00019 0.00041 1.89869 A15 1.89313 0.00007 -0.00013 -0.00007 -0.00020 1.89293 A16 1.99542 -0.00004 -0.00013 -0.00038 -0.00050 1.99492 A17 2.21341 -0.00006 0.00011 -0.00005 0.00006 2.21346 A18 2.07435 0.00010 0.00001 0.00043 0.00045 2.07480 A19 2.12659 0.00001 0.00013 -0.00005 0.00007 2.12666 A20 2.12608 0.00001 0.00030 -0.00027 0.00003 2.12611 A21 2.03051 -0.00002 -0.00043 0.00033 -0.00010 2.03041 A22 2.11500 0.00003 0.00024 -0.00011 0.00014 2.11514 A23 2.14380 -0.00004 0.00018 -0.00038 -0.00019 2.14361 A24 2.02438 0.00001 -0.00043 0.00049 0.00006 2.02443 D1 -0.96656 0.00000 0.00015 -0.00539 -0.00524 -0.97180 D2 -3.03209 -0.00001 0.00065 -0.00629 -0.00564 -3.03772 D3 1.13314 0.00005 0.00012 -0.00464 -0.00452 1.12862 D4 2.19327 -0.00005 -0.00028 -0.00842 -0.00871 2.18456 D5 0.12774 -0.00006 0.00022 -0.00932 -0.00910 0.11864 D6 -1.99022 0.00000 -0.00031 -0.00768 -0.00798 -1.99820 D7 0.00280 0.00002 0.00020 -0.00073 -0.00053 0.00227 D8 3.14103 0.00004 0.00034 -0.00032 0.00002 3.14105 D9 3.12547 0.00007 0.00064 0.00241 0.00305 3.12853 D10 -0.01948 0.00008 0.00079 0.00282 0.00361 -0.01587 D11 1.03535 0.00000 -0.00017 -0.00062 -0.00079 1.03456 D12 -0.98159 -0.00003 0.00024 -0.00176 -0.00152 -0.98311 D13 -3.11506 0.00002 0.00040 -0.00033 0.00007 -3.11500 D14 3.14002 -0.00001 -0.00039 -0.00014 -0.00053 3.13950 D15 1.12308 -0.00004 0.00003 -0.00128 -0.00125 1.12183 D16 -1.01039 0.00001 0.00018 0.00015 0.00033 -1.01006 D17 -1.08539 0.00002 -0.00080 0.00096 0.00016 -1.08523 D18 -3.10233 -0.00001 -0.00039 -0.00018 -0.00057 -3.10289 D19 1.04739 0.00004 -0.00023 0.00125 0.00101 1.04840 D20 -3.13043 -0.00012 -0.00084 -0.01360 -0.01444 3.13832 D21 0.00775 -0.00007 0.00010 -0.01239 -0.01229 -0.00454 D22 -0.99950 -0.00005 -0.00023 -0.01308 -0.01331 -1.01281 D23 2.13868 0.00000 0.00070 -0.01187 -0.01116 2.12751 D24 1.01320 0.00001 -0.00071 -0.01161 -0.01232 1.00088 D25 -2.13181 0.00006 0.00022 -0.01039 -0.01017 -2.14198 D26 -3.13881 -0.00008 -0.00085 -0.00162 -0.00247 -3.14128 D27 0.00102 0.00000 -0.00027 -0.00065 -0.00092 0.00010 D28 -0.00078 -0.00003 0.00012 -0.00035 -0.00024 -0.00101 D29 3.13906 0.00005 0.00070 0.00061 0.00131 3.14037 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.032138 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-2.945345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831056 0.169815 0.417837 2 1 0 1.999613 0.890719 1.199916 3 6 0 0.417531 -0.348139 0.303415 4 1 0 0.106161 -0.764838 1.256607 5 1 0 0.373440 -1.138774 -0.436661 6 6 0 -0.552596 0.785637 -0.091830 7 1 0 -0.233529 1.198753 -1.044860 8 1 0 -0.472424 1.590986 0.634975 9 6 0 -2.006342 0.379891 -0.198822 10 6 0 2.826092 -0.185830 -0.366431 11 1 0 3.812290 0.221654 -0.250328 12 1 0 2.696316 -0.902253 -1.156815 13 1 0 -2.671236 1.181650 -0.472083 14 6 0 -2.507383 -0.820339 0.003842 15 1 0 -3.559380 -1.007986 -0.097814 16 1 0 -1.903671 -1.663843 0.276972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076922 0.000000 3 C 1.509775 2.200333 0.000000 4 H 2.133629 2.515799 1.085894 0.000000 5 H 2.137105 3.072730 1.083864 1.754544 0.000000 6 C 2.514119 2.862415 1.543636 2.157826 2.163286 7 H 2.731429 3.181325 2.152812 3.044311 2.490452 8 H 2.715308 2.630684 2.159203 2.504215 3.052127 9 C 3.892303 4.273767 2.580199 2.809154 2.833067 10 C 1.315924 2.072551 2.505234 3.219864 2.632211 11 H 2.091511 2.415917 3.486500 4.120608 3.702860 12 H 2.092255 3.042092 2.762638 3.542935 2.443423 13 H 4.699617 4.969613 3.533006 3.806720 3.828273 14 C 4.469211 4.967024 2.977892 2.898812 2.931652 15 H 5.541652 6.015944 4.051198 3.915324 3.949556 16 H 4.162971 4.755337 2.668287 2.409837 2.443399 6 7 8 9 10 6 C 0.000000 7 H 1.086617 0.000000 8 H 1.087778 1.741483 0.000000 9 C 1.513094 2.128187 2.124823 0.000000 10 C 3.526285 3.426166 3.878156 4.868320 0.000000 11 H 4.404024 4.237293 4.584496 5.821011 1.073364 12 H 3.812951 3.607041 4.412217 4.967558 1.074621 13 H 2.188619 2.504154 2.495578 1.076835 5.665843 14 C 2.531699 3.216663 3.217744 1.316308 5.383833 15 H 3.501123 4.102180 4.101333 2.085266 6.443783 16 H 2.821589 3.568062 3.573590 2.100897 4.996913 11 12 13 14 15 11 H 0.000000 12 H 1.824906 0.000000 13 H 6.557963 5.798459 0.000000 14 C 6.410040 5.332196 2.064295 0.000000 15 H 7.475078 6.345580 2.392359 1.073426 0.000000 16 H 6.041965 4.878077 3.040899 1.072645 1.819886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834250 0.111476 0.402131 2 1 0 2.031274 0.808075 1.199434 3 6 0 0.403802 -0.357233 0.285730 4 1 0 0.084912 -0.785634 1.231218 5 1 0 0.329149 -1.128550 -0.472068 6 6 0 -0.531063 0.816520 -0.076410 7 1 0 -0.204597 1.241086 -1.021873 8 1 0 -0.419950 1.601671 0.668205 9 6 0 -1.997981 0.461069 -0.182511 10 6 0 2.812141 -0.258107 -0.397115 11 1 0 3.811887 0.114137 -0.278579 12 1 0 2.653971 -0.951302 -1.202891 13 1 0 -2.637912 1.290263 -0.432512 14 6 0 -2.536854 -0.726553 -0.004082 15 1 0 -3.595058 -0.877325 -0.102640 16 1 0 -1.959442 -1.595456 0.245255 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5417158 1.5423939 1.4525782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3811279525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970209 A.U. after 9 cycles Convg = 0.9688D-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 -0.000060471 -0.000092639 0.000146163 2 1 -0.000028221 0.000037895 -0.000015168 3 6 0.000042347 0.000026394 -0.000108588 4 1 -0.000049707 0.000041138 -0.000013879 5 1 0.000040687 -0.000006007 0.000019414 6 6 -0.000070020 0.000018350 0.000017484 7 1 0.000038785 -0.000024996 0.000044611 8 1 -0.000013930 -0.000012935 -0.000043021 9 6 0.000017116 0.000206401 0.000061489 10 6 0.000126200 -0.000029838 -0.000091765 11 1 0.000011624 -0.000005471 -0.000017719 12 1 0.000012784 0.000018765 -0.000004810 13 1 -0.000009345 -0.000002774 -0.000011564 14 6 -0.000069990 -0.000149695 0.000026167 15 1 0.000013477 -0.000022970 -0.000029478 16 1 -0.000001335 -0.000001619 0.000020664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206401 RMS 0.000059827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000186469 RMS 0.000044219 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.25D-06 DEPred=-2.95D-06 R= 7.64D-01 SS= 1.41D+00 RLast= 3.56D-02 DXNew= 4.0363D+00 1.0670D-01 Trust test= 7.64D-01 RLast= 3.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00215 0.00368 0.01365 0.01703 Eigenvalues --- 0.02638 0.02687 0.02767 0.03739 0.04005 Eigenvalues --- 0.04198 0.05131 0.05314 0.08956 0.09633 Eigenvalues --- 0.12722 0.13639 0.14975 0.15849 0.15999 Eigenvalues --- 0.16009 0.16035 0.16262 0.20705 0.21953 Eigenvalues --- 0.22315 0.25195 0.27792 0.28704 0.32934 Eigenvalues --- 0.36539 0.37184 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37337 0.38096 Eigenvalues --- 0.54226 0.62575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.52201397D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80227 0.18700 0.01044 -0.00200 0.00228 Iteration 1 RMS(Cart)= 0.00162256 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03509 0.00001 0.00003 -0.00001 0.00002 2.03510 R2 2.85306 0.00003 0.00007 -0.00003 0.00003 2.85309 R3 2.48674 0.00019 0.00012 0.00010 0.00022 2.48696 R4 2.05204 -0.00001 0.00005 -0.00009 -0.00004 2.05200 R5 2.04821 -0.00001 -0.00001 0.00000 -0.00001 2.04819 R6 2.91705 0.00004 -0.00021 0.00043 0.00022 2.91726 R7 2.05341 -0.00004 0.00002 -0.00011 -0.00009 2.05332 R8 2.05560 -0.00004 0.00006 -0.00016 -0.00010 2.05550 R9 2.85933 0.00004 0.00005 0.00000 0.00005 2.85939 R10 2.03492 0.00001 -0.00003 0.00007 0.00003 2.03496 R11 2.48746 0.00018 0.00010 0.00013 0.00023 2.48770 R12 2.02836 0.00001 0.00001 0.00000 0.00001 2.02838 R13 2.03074 -0.00001 0.00001 -0.00003 -0.00002 2.03072 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00001 2.02847 R15 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 A1 2.01665 -0.00005 0.00007 -0.00036 -0.00028 2.01637 A2 2.08907 0.00000 -0.00017 0.00026 0.00009 2.08916 A3 2.17737 0.00005 0.00008 0.00009 0.00017 2.17755 A4 1.91090 0.00000 -0.00003 -0.00008 -0.00010 1.91079 A5 1.91781 -0.00006 0.00008 -0.00016 -0.00008 1.91773 A6 1.93460 0.00011 0.00009 0.00037 0.00046 1.93506 A7 1.88366 0.00002 -0.00013 0.00014 0.00001 1.88367 A8 1.90329 -0.00010 -0.00015 -0.00048 -0.00062 1.90267 A9 1.91280 0.00002 0.00012 0.00019 0.00031 1.91312 A10 1.89576 -0.00005 -0.00015 -0.00012 -0.00027 1.89549 A11 1.90327 0.00003 0.00023 -0.00015 0.00008 1.90335 A12 2.00972 0.00001 0.00012 -0.00012 0.00000 2.00972 A13 1.85761 0.00000 -0.00017 0.00006 -0.00011 1.85750 A14 1.89869 0.00005 -0.00007 0.00047 0.00040 1.89909 A15 1.89293 -0.00003 0.00002 -0.00013 -0.00011 1.89282 A16 1.99492 0.00003 0.00008 0.00000 0.00008 1.99500 A17 2.21346 -0.00004 0.00001 -0.00017 -0.00016 2.21330 A18 2.07480 0.00001 -0.00009 0.00017 0.00008 2.07488 A19 2.12666 0.00002 0.00000 0.00011 0.00010 2.12677 A20 2.12611 0.00001 0.00002 0.00004 0.00006 2.12616 A21 2.03041 -0.00002 -0.00002 -0.00014 -0.00016 2.03025 A22 2.11514 0.00002 -0.00001 0.00015 0.00014 2.11528 A23 2.14361 -0.00001 0.00006 -0.00011 -0.00005 2.14356 A24 2.02443 -0.00001 -0.00005 -0.00004 -0.00009 2.02434 D1 -0.97180 0.00000 0.00079 -0.00165 -0.00086 -0.97265 D2 -3.03772 0.00001 0.00092 -0.00168 -0.00076 -3.03848 D3 1.12862 -0.00005 0.00065 -0.00205 -0.00140 1.12722 D4 2.18456 0.00003 0.00147 -0.00099 0.00047 2.18504 D5 0.11864 0.00004 0.00159 -0.00103 0.00057 0.11920 D6 -1.99820 -0.00002 0.00133 -0.00140 -0.00007 -1.99828 D7 0.00227 0.00001 0.00013 0.00061 0.00074 0.00301 D8 3.14105 0.00003 0.00007 0.00121 0.00128 -3.14085 D9 3.12853 -0.00002 -0.00057 -0.00007 -0.00064 3.12789 D10 -0.01587 0.00000 -0.00063 0.00053 -0.00010 -0.01598 D11 1.03456 0.00000 0.00044 0.00168 0.00212 1.03668 D12 -0.98311 0.00001 0.00060 0.00176 0.00236 -0.98075 D13 -3.11500 0.00002 0.00032 0.00212 0.00244 -3.11256 D14 3.13950 0.00000 0.00037 0.00151 0.00188 3.14138 D15 1.12183 0.00002 0.00053 0.00158 0.00212 1.12395 D16 -1.01006 0.00003 0.00025 0.00195 0.00220 -1.00786 D17 -1.08523 -0.00002 0.00021 0.00151 0.00171 -1.08351 D18 -3.10289 0.00000 0.00036 0.00159 0.00195 -3.10094 D19 1.04840 0.00001 0.00008 0.00195 0.00203 1.05043 D20 3.13832 0.00003 0.00293 -0.00157 0.00136 3.13968 D21 -0.00454 0.00001 0.00284 -0.00247 0.00036 -0.00418 D22 -1.01281 0.00000 0.00277 -0.00145 0.00131 -1.01150 D23 2.12751 -0.00002 0.00267 -0.00235 0.00032 2.12783 D24 1.00088 0.00001 0.00254 -0.00120 0.00134 1.00222 D25 -2.14198 -0.00001 0.00244 -0.00210 0.00034 -2.14164 D26 -3.14128 0.00004 0.00018 0.00113 0.00131 -3.13997 D27 0.00010 0.00003 0.00015 0.00083 0.00098 0.00108 D28 -0.00101 0.00002 0.00009 0.00019 0.00028 -0.00074 D29 3.14037 0.00001 0.00005 -0.00011 -0.00005 3.14031 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004578 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-3.972065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831031 0.169024 0.418177 2 1 0 1.998394 0.889771 1.200669 3 6 0 0.417523 -0.348573 0.301732 4 1 0 0.105148 -0.766072 1.254221 5 1 0 0.374199 -1.138562 -0.439070 6 6 0 -0.552709 0.785529 -0.092764 7 1 0 -0.234055 1.198403 -1.045982 8 1 0 -0.471690 1.590937 0.633800 9 6 0 -2.006714 0.380217 -0.198261 10 6 0 2.826973 -0.185577 -0.365612 11 1 0 3.812968 0.222081 -0.248343 12 1 0 2.698091 -0.900931 -1.157092 13 1 0 -2.671530 1.181807 -0.472280 14 6 0 -2.507833 -0.819928 0.005521 15 1 0 -3.559769 -1.007846 -0.096189 16 1 0 -1.904088 -1.663179 0.279395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076931 0.000000 3 C 1.509792 2.200167 0.000000 4 H 2.133553 2.515763 1.085873 0.000000 5 H 2.137057 3.072603 1.083858 1.754529 0.000000 6 C 2.514629 2.862160 1.543750 2.157454 2.163612 7 H 2.732757 3.182219 2.152677 3.043871 2.489924 8 H 2.714932 2.629503 2.159321 2.504627 3.052335 9 C 3.892671 4.272884 2.580320 2.807782 2.834331 10 C 1.316042 2.072716 2.505467 3.220118 2.632427 11 H 2.091683 2.416221 3.486729 4.120932 3.703087 12 H 2.092384 3.042241 2.763016 3.543441 2.443869 13 H 4.700181 4.969127 3.533186 3.805913 3.829058 14 C 4.469235 4.965635 2.977856 2.896519 2.933480 15 H 5.541690 6.014646 4.051152 3.913269 3.951046 16 H 4.162613 4.753489 2.668064 2.406681 2.445814 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 1.087723 1.741327 0.000000 9 C 1.513122 2.128469 2.124728 0.000000 10 C 3.527002 3.427564 3.877628 4.869565 0.000000 11 H 4.404636 4.238848 4.583692 5.822046 1.073371 12 H 3.813745 3.607913 4.411827 4.969496 1.074608 13 H 2.188714 2.504135 2.496016 1.076853 5.666979 14 C 2.531731 3.217045 3.217590 1.316432 5.385192 15 H 3.501230 4.102440 4.101560 2.085453 6.445090 16 H 2.821506 3.568512 3.573044 2.100989 4.998227 11 12 13 14 15 11 H 0.000000 12 H 1.824810 0.000000 13 H 6.558958 5.799965 0.000000 14 C 6.411144 5.334780 2.064469 0.000000 15 H 7.476171 6.348052 2.392696 1.073418 0.000000 16 H 6.042966 4.881042 3.041041 1.072655 1.819837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834143 0.110359 0.402783 2 1 0 2.029780 0.805741 1.201500 3 6 0 0.403777 -0.357939 0.283512 4 1 0 0.083767 -0.788439 1.227642 5 1 0 0.330102 -1.127571 -0.476084 6 6 0 -0.531254 0.816526 -0.076369 7 1 0 -0.205123 1.242219 -1.021384 8 1 0 -0.419486 1.600689 0.669109 9 6 0 -1.998354 0.461467 -0.181665 10 6 0 2.813129 -0.257003 -0.396340 11 1 0 3.812628 0.115338 -0.275972 12 1 0 2.656073 -0.948027 -1.204178 13 1 0 -2.638272 1.290785 -0.431366 14 6 0 -2.537189 -0.726402 -0.003847 15 1 0 -3.595311 -0.877424 -0.102825 16 1 0 -1.959671 -1.595355 0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490460 1.5419279 1.4521199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3688567878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970545 A.U. after 8 cycles Convg = 0.7404D-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 -0.000026578 0.000027221 -0.000020392 2 1 0.000016367 -0.000011683 0.000015313 3 6 0.000002967 -0.000008259 -0.000024481 4 1 -0.000007800 -0.000000713 0.000009130 5 1 -0.000005703 0.000004583 0.000008427 6 6 0.000021514 -0.000010648 0.000044955 7 1 -0.000012308 -0.000004875 -0.000001832 8 1 0.000011113 0.000005438 -0.000001270 9 6 -0.000001689 0.000022456 -0.000044570 10 6 0.000005190 0.000018759 -0.000018139 11 1 0.000000656 -0.000004682 0.000008132 12 1 0.000000845 -0.000013545 0.000011505 13 1 -0.000000781 -0.000015497 0.000007582 14 6 -0.000003787 -0.000020191 -0.000002707 15 1 0.000000863 0.000006513 0.000010124 16 1 -0.000000870 0.000005120 -0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044955 RMS 0.000015061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021259 RMS 0.000007515 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.35D-07 DEPred=-3.97D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 7.48D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00220 0.00360 0.01453 0.01727 Eigenvalues --- 0.02637 0.02717 0.02994 0.03834 0.04051 Eigenvalues --- 0.04176 0.05130 0.05314 0.08941 0.09629 Eigenvalues --- 0.12559 0.13867 0.15069 0.15948 0.15999 Eigenvalues --- 0.16009 0.16045 0.16406 0.20704 0.21938 Eigenvalues --- 0.22237 0.25108 0.28037 0.28819 0.32946 Eigenvalues --- 0.36516 0.37158 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37238 0.37297 0.37363 0.38097 Eigenvalues --- 0.54211 0.60966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30504288D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80443 0.15660 0.03749 0.00223 -0.00075 Iteration 1 RMS(Cart)= 0.00016722 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03510 0.00001 0.00000 0.00001 0.00001 2.03512 R2 2.85309 0.00000 0.00001 0.00001 0.00001 2.85310 R3 2.48696 0.00000 -0.00002 0.00004 0.00002 2.48698 R4 2.05200 0.00001 0.00002 0.00001 0.00002 2.05202 R5 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04817 R6 2.91726 -0.00002 -0.00008 0.00003 -0.00005 2.91721 R7 2.05332 0.00000 0.00002 -0.00004 -0.00001 2.05330 R8 2.05550 0.00000 0.00003 -0.00003 0.00000 2.05550 R9 2.85939 0.00001 0.00000 0.00003 0.00003 2.85942 R10 2.03496 -0.00001 -0.00001 -0.00002 -0.00003 2.03493 R11 2.48770 0.00001 -0.00002 0.00006 0.00003 2.48773 R12 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R13 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03071 R14 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R15 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 A1 2.01637 0.00001 0.00007 -0.00002 0.00005 2.01642 A2 2.08916 -0.00001 -0.00005 0.00000 -0.00005 2.08910 A3 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A4 1.91079 0.00001 0.00002 0.00000 0.00002 1.91081 A5 1.91773 0.00001 0.00003 0.00003 0.00005 1.91778 A6 1.93506 -0.00001 -0.00008 0.00006 -0.00002 1.93504 A7 1.88367 0.00000 -0.00002 0.00002 0.00000 1.88367 A8 1.90267 0.00000 0.00009 -0.00018 -0.00009 1.90258 A9 1.91312 0.00000 -0.00003 0.00007 0.00003 1.91315 A10 1.89549 0.00001 0.00002 -0.00006 -0.00005 1.89544 A11 1.90335 0.00000 0.00003 0.00002 0.00005 1.90340 A12 2.00972 0.00000 0.00003 -0.00002 0.00001 2.00973 A13 1.85750 0.00000 -0.00001 0.00000 -0.00001 1.85749 A14 1.89909 -0.00001 -0.00010 -0.00003 -0.00013 1.89896 A15 1.89282 0.00001 0.00002 0.00010 0.00012 1.89294 A16 1.99500 0.00001 0.00000 0.00008 0.00008 1.99508 A17 2.21330 -0.00001 0.00004 -0.00008 -0.00004 2.21326 A18 2.07488 -0.00001 -0.00004 0.00000 -0.00004 2.07484 A19 2.12677 0.00000 -0.00002 0.00001 -0.00001 2.12675 A20 2.12616 0.00000 -0.00001 0.00000 -0.00001 2.12615 A21 2.03025 0.00000 0.00003 -0.00001 0.00002 2.03028 A22 2.11528 0.00000 -0.00003 0.00002 -0.00002 2.11527 A23 2.14356 0.00000 0.00002 -0.00003 -0.00001 2.14355 A24 2.02434 0.00000 0.00001 0.00001 0.00002 2.02437 D1 -0.97265 0.00001 0.00052 0.00017 0.00068 -0.97197 D2 -3.03848 0.00000 0.00051 0.00012 0.00064 -3.03785 D3 1.12722 0.00001 0.00059 -0.00002 0.00057 1.12779 D4 2.18504 0.00000 0.00041 -0.00038 0.00003 2.18506 D5 0.11920 -0.00001 0.00041 -0.00042 -0.00002 0.11919 D6 -1.99828 -0.00001 0.00048 -0.00056 -0.00008 -1.99836 D7 0.00301 0.00000 -0.00012 0.00001 -0.00011 0.00290 D8 -3.14085 -0.00002 -0.00024 -0.00054 -0.00079 3.14155 D9 3.12789 0.00001 -0.00001 0.00058 0.00057 3.12845 D10 -0.01598 -0.00001 -0.00013 0.00002 -0.00011 -0.01609 D11 1.03668 0.00000 -0.00028 0.00036 0.00008 1.03676 D12 -0.98075 0.00000 -0.00029 0.00039 0.00009 -0.98066 D13 -3.11256 -0.00001 -0.00037 0.00026 -0.00011 -3.11267 D14 3.14138 0.00000 -0.00025 0.00028 0.00004 3.14142 D15 1.12395 0.00000 -0.00026 0.00031 0.00005 1.12400 D16 -1.00786 -0.00001 -0.00033 0.00018 -0.00016 -1.00802 D17 -1.08351 0.00000 -0.00024 0.00025 0.00001 -1.08351 D18 -3.10094 0.00000 -0.00025 0.00027 0.00002 -3.10093 D19 1.05043 -0.00001 -0.00033 0.00014 -0.00019 1.05025 D20 3.13968 0.00000 0.00018 -0.00007 0.00011 3.13979 D21 -0.00418 0.00000 0.00034 -0.00001 0.00033 -0.00385 D22 -1.01150 0.00000 0.00015 -0.00020 -0.00004 -1.01154 D23 2.12783 0.00000 0.00032 -0.00014 0.00018 2.12801 D24 1.00222 -0.00001 0.00010 -0.00016 -0.00006 1.00216 D25 -2.14164 0.00000 0.00026 -0.00010 0.00016 -2.14148 D26 -3.13997 -0.00001 -0.00021 -0.00010 -0.00030 -3.14028 D27 0.00108 0.00000 -0.00014 0.00002 -0.00013 0.00095 D28 -0.00074 -0.00001 -0.00003 -0.00004 -0.00007 -0.00081 D29 3.14031 0.00000 0.00003 0.00008 0.00010 3.14042 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.114554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,10) 1.316 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0859 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5438 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5131 -DE/DX = 0.0 ! ! R10 R(9,13) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0734 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5295 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.6998 -DE/DX = 0.0 ! ! A3 A(3,1,10) 124.7643 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.4804 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.8777 -DE/DX = 0.0 ! ! A6 A(1,3,6) 110.871 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.9264 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.0147 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.6135 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.6034 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.054 -DE/DX = 0.0 ! ! A12 A(3,6,9) 115.1486 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.4268 -DE/DX = 0.0 ! ! A14 A(7,6,9) 108.8098 -DE/DX = 0.0 ! ! A15 A(8,6,9) 108.4507 -DE/DX = 0.0 ! ! A16 A(6,9,13) 114.3051 -DE/DX = 0.0 ! ! A17 A(6,9,14) 126.8128 -DE/DX = 0.0 ! ! A18 A(13,9,14) 118.882 -DE/DX = 0.0 ! ! A19 A(1,10,11) 121.8547 -DE/DX = 0.0 ! ! A20 A(1,10,12) 121.8202 -DE/DX = 0.0 ! ! A21 A(11,10,12) 116.325 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.1968 -DE/DX = 0.0 ! ! A23 A(9,14,16) 122.817 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9862 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -55.7289 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -174.0923 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 64.5849 -DE/DX = 0.0 ! ! D4 D(10,1,3,4) 125.1933 -DE/DX = 0.0 ! ! D5 D(10,1,3,5) 6.8299 -DE/DX = 0.0 ! ! D6 D(10,1,3,6) -114.4929 -DE/DX = 0.0 ! ! D7 D(2,1,10,11) 0.1727 -DE/DX = 0.0 ! ! D8 D(2,1,10,12) 180.0426 -DE/DX = 0.0 ! ! D9 D(3,1,10,11) 179.2147 -DE/DX = 0.0 ! ! D10 D(3,1,10,12) -0.9154 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 59.3973 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -56.1929 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -178.3365 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 179.9877 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 64.3975 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -57.7461 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -62.0808 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -177.6711 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 60.1854 -DE/DX = 0.0 ! ! D20 D(3,6,9,13) 179.8903 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) -0.2393 -DE/DX = 0.0 ! ! D22 D(7,6,9,13) -57.9544 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) 121.9159 -DE/DX = 0.0 ! ! D24 D(8,6,9,13) 57.4228 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) -122.7068 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -179.9073 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 0.0617 -DE/DX = 0.0 ! ! D28 D(13,9,14,15) -0.0422 -DE/DX = 0.0 ! ! D29 D(13,9,14,16) 179.9267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831031 0.169024 0.418177 2 1 0 1.998394 0.889771 1.200669 3 6 0 0.417523 -0.348573 0.301732 4 1 0 0.105148 -0.766072 1.254221 5 1 0 0.374199 -1.138562 -0.439070 6 6 0 -0.552709 0.785529 -0.092764 7 1 0 -0.234055 1.198403 -1.045982 8 1 0 -0.471690 1.590937 0.633800 9 6 0 -2.006714 0.380217 -0.198261 10 6 0 2.826973 -0.185577 -0.365612 11 1 0 3.812968 0.222081 -0.248343 12 1 0 2.698091 -0.900931 -1.157092 13 1 0 -2.671530 1.181807 -0.472280 14 6 0 -2.507833 -0.819928 0.005521 15 1 0 -3.559769 -1.007846 -0.096189 16 1 0 -1.904088 -1.663179 0.279395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076931 0.000000 3 C 1.509792 2.200167 0.000000 4 H 2.133553 2.515763 1.085873 0.000000 5 H 2.137057 3.072603 1.083858 1.754529 0.000000 6 C 2.514629 2.862160 1.543750 2.157454 2.163612 7 H 2.732757 3.182219 2.152677 3.043871 2.489924 8 H 2.714932 2.629503 2.159321 2.504627 3.052335 9 C 3.892671 4.272884 2.580320 2.807782 2.834331 10 C 1.316042 2.072716 2.505467 3.220118 2.632427 11 H 2.091683 2.416221 3.486729 4.120932 3.703087 12 H 2.092384 3.042241 2.763016 3.543441 2.443869 13 H 4.700181 4.969127 3.533186 3.805913 3.829058 14 C 4.469235 4.965635 2.977856 2.896519 2.933480 15 H 5.541690 6.014646 4.051152 3.913269 3.951046 16 H 4.162613 4.753489 2.668064 2.406681 2.445814 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 1.087723 1.741327 0.000000 9 C 1.513122 2.128469 2.124728 0.000000 10 C 3.527002 3.427564 3.877628 4.869565 0.000000 11 H 4.404636 4.238848 4.583692 5.822046 1.073371 12 H 3.813745 3.607913 4.411827 4.969496 1.074608 13 H 2.188714 2.504135 2.496016 1.076853 5.666979 14 C 2.531731 3.217045 3.217590 1.316432 5.385192 15 H 3.501230 4.102440 4.101560 2.085453 6.445090 16 H 2.821506 3.568512 3.573044 2.100989 4.998227 11 12 13 14 15 11 H 0.000000 12 H 1.824810 0.000000 13 H 6.558958 5.799965 0.000000 14 C 6.411144 5.334780 2.064469 0.000000 15 H 7.476171 6.348052 2.392696 1.073418 0.000000 16 H 6.042966 4.881042 3.041041 1.072655 1.819837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834143 0.110359 0.402783 2 1 0 2.029780 0.805741 1.201500 3 6 0 0.403777 -0.357939 0.283512 4 1 0 0.083767 -0.788439 1.227642 5 1 0 0.330102 -1.127571 -0.476084 6 6 0 -0.531254 0.816526 -0.076369 7 1 0 -0.205123 1.242219 -1.021384 8 1 0 -0.419486 1.600689 0.669109 9 6 0 -1.998354 0.461467 -0.181665 10 6 0 2.813129 -0.257003 -0.396340 11 1 0 3.812628 0.115338 -0.275972 12 1 0 2.656073 -0.948027 -1.204178 13 1 0 -2.638272 1.290785 -0.431366 14 6 0 -2.537189 -0.726402 -0.003847 15 1 0 -3.595311 -0.877424 -0.102825 16 1 0 -1.959671 -1.595355 0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490460 1.5419279 1.4521199 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59728 -0.56297 -0.50648 -0.50331 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51826 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11736 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62182 1.63100 1.67516 Alpha virt. eigenvalues -- 1.73414 1.76177 1.99737 2.08583 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262771 0.398011 0.281985 -0.046797 -0.048447 -0.087218 2 H 0.398011 0.459689 -0.040230 -0.000628 0.002180 -0.000212 3 C 0.281985 -0.040230 5.442567 0.385757 0.391865 0.243091 4 H -0.046797 -0.000628 0.385757 0.505913 -0.024288 -0.049079 5 H -0.048447 0.002180 0.391865 -0.024288 0.493011 -0.042658 6 C -0.087218 -0.000212 0.243091 -0.049079 -0.042658 5.454853 7 H 0.000280 0.000202 -0.043911 0.003377 -0.002019 0.381416 8 H -0.000283 0.001523 -0.044986 -0.001963 0.003087 0.384055 9 C 0.003910 -0.000039 -0.065706 0.000402 -0.000168 0.270206 10 C 0.545350 -0.041034 -0.080887 0.001045 0.001750 0.000865 11 H -0.051230 -0.002104 0.002644 -0.000061 0.000056 -0.000070 12 H -0.054688 0.002308 -0.001942 0.000060 0.002215 0.000070 13 H -0.000037 0.000000 0.002252 -0.000012 -0.000008 -0.041563 14 C -0.000019 0.000000 -0.004999 0.000793 0.000925 -0.070854 15 H 0.000000 0.000000 0.000052 -0.000017 -0.000016 0.002538 16 H 0.000034 0.000000 0.000925 0.000507 0.000386 -0.002891 7 8 9 10 11 12 1 C 0.000280 -0.000283 0.003910 0.545350 -0.051230 -0.054688 2 H 0.000202 0.001523 -0.000039 -0.041034 -0.002104 0.002308 3 C -0.043911 -0.044986 -0.065706 -0.080887 0.002644 -0.001942 4 H 0.003377 -0.001963 0.000402 0.001045 -0.000061 0.000060 5 H -0.002019 0.003087 -0.000168 0.001750 0.000056 0.002215 6 C 0.381416 0.384055 0.270206 0.000865 -0.000070 0.000070 7 H 0.503640 -0.027954 -0.046826 0.000936 -0.000011 0.000070 8 H -0.027954 0.515730 -0.049009 0.000221 0.000000 0.000004 9 C -0.046826 -0.049009 5.243212 -0.000027 0.000001 -0.000002 10 C 0.000936 0.000221 -0.000027 5.195988 0.395942 0.399760 11 H -0.000011 0.000000 0.000001 0.395942 0.466399 -0.021593 12 H 0.000070 0.000004 -0.000002 0.399760 -0.021593 0.468385 13 H -0.000702 -0.000781 0.403689 0.000000 0.000000 0.000000 14 C 0.000888 0.001089 0.546107 0.000000 0.000000 0.000000 15 H -0.000050 -0.000052 -0.051175 0.000000 0.000000 0.000000 16 H 0.000057 0.000055 -0.051096 -0.000001 0.000000 0.000000 13 14 15 16 1 C -0.000037 -0.000019 0.000000 0.000034 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.002252 -0.004999 0.000052 0.000925 4 H -0.000012 0.000793 -0.000017 0.000507 5 H -0.000008 0.000925 -0.000016 0.000386 6 C -0.041563 -0.070854 0.002538 -0.002891 7 H -0.000702 0.000888 -0.000050 0.000057 8 H -0.000781 0.001089 -0.000052 0.000055 9 C 0.403689 0.546107 -0.051175 -0.051096 10 C 0.000000 0.000000 0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.461670 -0.044303 -0.002687 0.002226 14 C -0.044303 5.208891 0.397239 0.398957 15 H -0.002687 0.397239 0.465273 -0.022205 16 H 0.002226 0.398957 -0.022205 0.464371 Mulliken atomic charges: 1 1 C -0.203620 2 H 0.220334 3 C -0.468477 4 H 0.224991 5 H 0.222129 6 C -0.442548 7 H 0.230609 8 H 0.219266 9 C -0.203477 10 C -0.419907 11 H 0.210028 12 H 0.205355 13 H 0.220257 14 C -0.434713 15 H 0.211099 16 H 0.208675 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016714 3 C -0.021357 6 C 0.007326 9 C 0.016780 10 C -0.004524 14 C -0.014939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4147 YY= -38.1408 ZZ= -40.2048 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7793 ZZ= -1.2847 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5986 YYY= 0.0931 ZZZ= 0.7286 XYY= -4.5079 XXY= 2.5094 XXZ= -3.7637 XZZ= 4.2695 YZZ= 0.6311 YYZ= -0.0366 XYZ= 5.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0405 YYYY= -142.4363 ZZZZ= -81.5409 XXXY= 13.3038 XXXZ= -0.6520 YYYX= 0.3588 YYYZ= 1.4710 ZZZX= -1.0856 ZZZY= 1.8003 XXYY= -182.6133 XXZZ= -185.1285 YYZZ= -35.7206 XXYZ= 5.6835 YYXZ= -0.7681 ZZXY= -1.9124 N-N= 2.153688567878D+02 E-N=-9.689050749742D+02 KE= 2.312797277839D+02 1|1|UNPC-CHWS-LAP79|FOpt|RHF|3-21G|C6H10|RR1210|23-Oct-2012|0||# opt h f/3-21g geom=connectivity||Anti 4||0,1|C,1.8310313021,0.1690243357,0.4 181770625|H,1.9983935614,0.8897713705,1.2006686846|C,0.4175227856,-0.3 485727486,0.3017317245|H,0.105147707,-0.7660717585,1.2542209172|H,0.37 41994775,-1.1385621065,-0.4390702601|C,-0.5527094723,0.7855291326,-0.0 927637801|H,-0.234055361,1.1984027685,-1.0459815592|H,-0.4716897577,1. 5909374049,0.6338004313|C,-2.006714335,0.3802169008,-0.1982605743|C,2. 8269726386,-0.1855770268,-0.3656117517|H,3.8129680685,0.2220814101,-0. 2483432261|H,2.6980912766,-0.9009312212,-1.157092186|H,-2.6715299621,1 .1818070595,-0.4722798281|C,-2.5078333812,-0.8199278315,0.0055205147|H ,-3.5597692458,-1.007845792,-0.0961887083|H,-1.9040876823,-1.663179027 6,0.2793946692||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6909705|RMS D=7.404e-009|RMSF=1.506e-005|Dipole=-0.0149547,0.1145386,0.0139674|Qua drupole=0.3625217,0.6227499,-0.9852716,0.1977443,-0.0138508,0.5925906| PG=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 14:25:35 2012.