Entering Link 1 = C:\G09W\l1.exe PID= 2592. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Hexadiene\Optimi sation1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.07221 -0.10595 0.99725 H -1.92867 -1.15742 0.86047 H -3.11418 0.09739 1.13085 C -1.29444 0.3607 2.24181 H -1.43797 1.41217 2.37859 H -1.65247 -0.1632 3.10334 C 0.20523 0.06805 2.04953 H 0.83997 0.80185 1.59838 C -1.5569 0.64808 -0.2427 H -2.00659 1.57549 -0.53008 C -0.53388 0.13702 -0.9699 H -0.17584 0.66092 -1.83143 H -0.08419 -0.79039 -0.68252 C 0.721 -1.11887 2.45173 H 1.76297 -1.3222 2.31814 H 0.08625 -1.85267 2.90288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 30.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -179.9999 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 0.0002 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -179.9998 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -179.9999 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 0.0002 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072208 -0.105947 0.997255 2 1 0 -1.928674 -1.157416 0.860470 3 1 0 -3.114181 0.097389 1.130849 4 6 0 -1.294436 0.360703 2.241806 5 1 0 -1.437970 1.412173 2.378590 6 1 0 -1.652474 -0.163199 3.103336 7 6 0 0.205226 0.068052 2.049530 8 1 0 0.839971 0.801852 1.598378 9 6 0 -1.556901 0.648081 -0.242705 10 1 0 -2.006592 1.575494 -0.530080 11 6 0 -0.533878 0.137020 -0.969896 12 1 0 -0.175839 0.660923 -1.831426 13 1 0 -0.084189 -0.790394 -0.682522 14 6 0 0.720998 -1.118869 2.451730 15 1 0 1.762971 -1.322203 2.318138 16 1 0 0.086253 -1.852669 2.902879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 3.109057 3.471114 4.043534 2.272510 2.483995 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 3.067328 2.483995 3.109057 2.968226 11 C 2.509019 2.640315 3.327561 3.308098 3.695370 12 H 3.490808 3.691219 4.210284 4.234691 4.458877 13 H 2.691159 2.432624 3.641061 3.367702 4.006798 14 C 3.308098 3.091012 4.234691 2.509019 3.327561 15 H 4.234692 3.972429 5.216465 3.490808 4.210284 16 H 3.367700 2.952074 4.145551 2.691159 3.641062 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 3.444314 2.948875 3.026256 0.000000 10 H 4.043534 3.717379 3.637551 1.070000 0.000000 11 C 4.234691 3.109335 2.987557 1.355200 2.105120 12 H 5.216465 3.944430 3.579845 2.105120 2.425200 13 H 4.145554 2.878333 2.931182 2.105120 3.052261 14 C 2.640315 1.355200 2.105120 3.946000 4.857008 15 H 3.691218 2.105120 2.425200 4.632655 5.542436 16 H 2.432625 2.105120 3.052261 4.341475 5.283703 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 3.854802 4.724130 3.252654 0.000000 15 H 4.268023 4.991058 3.563535 1.070000 0.000000 16 H 4.397933 5.366608 3.743339 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 -0.659755 1.007325 0.541320 2 1 0 -0.390615 0.592315 1.490124 3 1 0 -1.088691 1.977013 0.684912 4 6 0 0.596404 1.127264 -0.341448 5 1 0 0.327263 1.542274 -1.290253 6 1 0 1.309394 1.765277 0.137597 7 6 0 1.213750 -0.268362 -0.548113 8 1 0 0.907365 -0.871472 -1.377141 9 6 0 -1.685929 0.089064 -0.148147 10 1 0 -2.412635 0.504405 -0.814698 11 6 0 -1.668558 -1.245053 0.089337 12 1 0 -2.381548 -1.883065 -0.389709 13 1 0 -0.941853 -1.660393 0.755890 14 6 0 2.145066 -0.732650 0.320020 15 1 0 2.574003 -1.702338 0.176426 16 1 0 2.451450 -0.129542 1.149049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511600 2.5484458 1.9996011 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 221.8991532943 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) = -231.681011986 A.U. after 12 cycles Convg = 0.5216D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88805 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451517 0.393328 0.384242 0.236508 -0.044948 -0.041278 2 H 0.393328 0.479994 -0.021672 -0.044394 0.003107 -0.001189 3 H 0.384242 -0.021672 0.502356 -0.043271 -0.001048 -0.001256 4 C 0.236508 -0.044394 -0.043271 5.463028 0.386110 0.391448 5 H -0.044948 0.003107 -0.001048 0.386110 0.499938 -0.021795 6 H -0.041278 -0.001189 -0.001256 0.391448 -0.021795 0.486072 7 C -0.097587 -0.001990 0.004474 0.280445 -0.043151 -0.044402 8 H 0.000554 0.000099 -0.000025 -0.030219 -0.001119 0.001646 9 C 0.281819 -0.044339 -0.042073 -0.098916 -0.000809 0.004156 10 H -0.030747 0.001596 -0.001476 0.001028 0.000451 -0.000035 11 C -0.089498 -0.000423 0.002723 0.000027 0.000390 -0.000049 12 H 0.002529 0.000055 -0.000053 -0.000069 0.000002 0.000001 13 H -0.002345 0.001612 0.000088 -0.000060 0.000026 0.000004 14 C 0.000895 0.002390 -0.000042 -0.090657 0.002782 -0.000216 15 H -0.000049 -0.000022 0.000001 0.002511 -0.000055 0.000044 16 H 0.000201 0.000373 -0.000005 -0.001907 0.000058 0.001579 7 8 9 10 11 12 1 C -0.097587 0.000554 0.281819 -0.030747 -0.089498 0.002529 2 H -0.001990 0.000099 -0.044339 0.001596 -0.000423 0.000055 3 H 0.004474 -0.000025 -0.042073 -0.001476 0.002723 -0.000053 4 C 0.280445 -0.030219 -0.098916 0.001028 0.000027 -0.000069 5 H -0.043151 -0.001119 -0.000809 0.000451 0.000390 0.000002 6 H -0.044402 0.001646 0.004156 -0.000035 -0.000049 0.000001 7 C 5.305978 0.399025 -0.007230 0.000030 -0.004584 0.000096 8 H 0.399025 0.432612 0.001866 0.000009 0.000985 0.000019 9 C -0.007230 0.001866 5.317185 0.400628 0.526300 -0.051435 10 H 0.000030 0.000009 0.400628 0.446611 -0.040269 -0.001376 11 C -0.004584 0.000985 0.526300 -0.040269 5.231702 0.393456 12 H 0.000096 0.000019 -0.051435 -0.001376 0.393456 0.467457 13 H 0.002862 -0.000099 -0.052057 0.001899 0.396629 -0.018188 14 C 0.522071 -0.039086 -0.000026 -0.000001 -0.000809 0.000013 15 H -0.050384 -0.001279 -0.000005 0.000000 0.000004 0.000000 16 H -0.054514 0.001931 -0.000007 0.000000 -0.000004 0.000000 13 14 15 16 1 C -0.002345 0.000895 -0.000049 0.000201 2 H 0.001612 0.002390 -0.000022 0.000373 3 H 0.000088 -0.000042 0.000001 -0.000005 4 C -0.000060 -0.090657 0.002511 -0.001907 5 H 0.000026 0.002782 -0.000055 0.000058 6 H 0.000004 -0.000216 0.000044 0.001579 7 C 0.002862 0.522071 -0.050384 -0.054514 8 H -0.000099 -0.039086 -0.001279 0.001931 9 C -0.052057 -0.000026 -0.000005 -0.000007 10 H 0.001899 -0.000001 0.000000 0.000000 11 C 0.396629 -0.000809 0.000004 -0.000004 12 H -0.018188 0.000013 0.000000 0.000000 13 H 0.447794 0.001705 0.000034 0.000009 14 C 0.001705 5.235909 0.394703 0.400246 15 H 0.000034 0.394703 0.464131 -0.019109 16 H 0.000009 0.400246 -0.019109 0.467366 Mulliken atomic charges: 1 1 C -0.445141 2 H 0.231472 3 H 0.217038 4 C -0.451613 5 H 0.220061 6 H 0.225271 7 C -0.211139 8 H 0.233080 9 C -0.235057 10 H 0.221652 11 C -0.416582 12 H 0.207493 13 H 0.220086 14 C -0.429876 15 H 0.209473 16 H 0.203783 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003369 4 C -0.006281 7 C 0.021940 9 C -0.013405 11 C 0.010998 14 C -0.016621 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 674.9838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= -0.7283 XZ= 2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= -0.7283 XZ= 2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7468 YYY= -1.2971 ZZZ= -0.3719 XYY= -0.1994 XXY= -1.4938 XXZ= -1.1089 XZZ= 1.1754 YZZ= 0.6916 YYZ= -0.5665 XYZ= 0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9816 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= -5.1991 XXXZ= 29.5842 YYYX= -1.8792 YYYZ= 2.0999 ZZZX= 4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3226 XXYZ= 3.8290 YYXZ= 1.9268 ZZXY= -0.8367 N-N= 2.218991532943D+02 E-N=-9.819917242671D+02 KE= 2.311360657815D+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 0.007778105 0.023253981 -0.014751326 2 1 0.000332867 -0.008100783 -0.000823166 3 1 -0.011225815 -0.000375878 0.001364138 4 6 0.022304605 -0.003735835 -0.013021184 5 1 -0.003119212 0.009669623 0.003213643 6 1 -0.002401460 -0.003129495 0.009036958 7 6 0.003324127 -0.045656739 0.029033446 8 1 -0.002477428 0.002139946 -0.001287352 9 6 0.033351795 -0.037792359 -0.017883028 10 1 -0.002634678 0.002872631 0.002797343 11 6 -0.041697156 0.024359338 0.022325984 12 1 0.004756249 -0.001748497 -0.002160384 13 1 0.002564266 -0.000920454 -0.003895574 14 6 -0.014533538 0.049116641 -0.017533650 15 1 0.001225591 -0.005493823 0.001294839 16 1 0.002451680 -0.004458295 0.002289312 ------------------------------------------------------------------- Cartesian Forces: Max 0.049116641 RMS 0.016843896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042860565 RMS 0.009414248 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=-1.78933751D-02 EMin= 2.36824101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623211 RMS(Int)= 0.00563318 Iteration 2 RMS(Cart)= 0.00994661 RMS(Int)= 0.00037440 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00037366 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R2 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R3 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R4 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R5 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R6 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R7 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R8 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R9 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R10 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 R11 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R12 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 R13 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 R14 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R15 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 A1 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A2 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A3 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A4 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A5 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A6 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A7 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A8 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A9 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A10 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A11 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A12 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A13 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A14 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A15 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A16 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A17 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A18 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 A19 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A20 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A21 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 A22 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A23 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A24 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 D1 3.14159 0.00383 0.00000 0.01474 0.01489 -3.12670 D2 -1.04720 0.00033 0.00000 -0.02779 -0.02767 -1.07487 D3 1.04720 0.00011 0.00000 -0.03063 -0.03031 1.01689 D4 -1.04720 0.00024 0.00000 -0.02791 -0.02775 -1.07495 D5 1.04720 -0.00326 0.00000 -0.07044 -0.07032 0.97688 D6 3.14159 -0.00349 0.00000 -0.07328 -0.07296 3.06863 D7 1.04720 0.00040 0.00000 -0.03461 -0.03504 1.01216 D8 3.14159 -0.00310 0.00000 -0.07714 -0.07761 3.06398 D9 -1.04720 -0.00332 0.00000 -0.07998 -0.08025 -1.12745 D10 2.61799 -0.00125 0.00000 0.04256 0.04241 2.66040 D11 -0.52360 -0.00097 0.00000 0.05169 0.05146 -0.47214 D12 0.52360 0.00282 0.00000 0.08417 0.08404 0.60764 D13 -2.61799 0.00309 0.00000 0.09331 0.09310 -2.52490 D14 -1.57080 0.00274 0.00000 0.09288 0.09328 -1.47752 D15 1.57080 0.00302 0.00000 0.10202 0.10234 1.67313 D16 1.57080 -0.00103 0.00000 -0.03327 -0.03255 1.53824 D17 -1.57080 -0.00075 0.00000 -0.02375 -0.02311 -1.59391 D18 -0.52360 -0.00308 0.00000 -0.06494 -0.06519 -0.58879 D19 2.61799 -0.00279 0.00000 -0.05542 -0.05575 2.56225 D20 -2.61799 0.00165 0.00000 -0.01645 -0.01679 -2.63478 D21 0.52360 0.00193 0.00000 -0.00693 -0.00735 0.51625 D22 -3.14159 -0.00078 0.00000 -0.01912 -0.01918 3.12242 D23 0.00000 -0.00084 0.00000 -0.02043 -0.02049 -0.02049 D24 0.00000 -0.00050 0.00000 -0.00960 -0.00954 -0.00954 D25 -3.14159 -0.00056 0.00000 -0.01091 -0.01085 3.13074 D26 -3.14159 0.00075 0.00000 0.01519 0.01513 -3.12646 D27 0.00000 0.00075 0.00000 0.01518 0.01512 0.01512 D28 0.00000 0.00102 0.00000 0.02433 0.02439 0.02439 D29 -3.14159 0.00102 0.00000 0.02432 0.02438 -3.11721 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.652900 0.001800 NO RMS Displacement 0.171234 0.001200 NO Predicted change in Energy=-1.011276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001395 -0.100675 0.938278 2 1 0 -1.882655 -1.164361 0.786510 3 1 0 -3.055114 0.104485 1.095510 4 6 0 -1.233733 0.333085 2.229474 5 1 0 -1.376244 1.397941 2.373879 6 1 0 -1.655763 -0.180758 3.084356 7 6 0 0.252779 0.010846 2.195480 8 1 0 0.907590 0.741876 1.767358 9 6 0 -1.560101 0.644320 -0.316921 10 1 0 -2.019414 1.597428 -0.500742 11 6 0 -0.673255 0.185205 -1.171680 12 1 0 -0.387014 0.756463 -2.034133 13 1 0 -0.213950 -0.771722 -1.028022 14 6 0 0.747384 -1.117094 2.655623 15 1 0 1.798297 -1.326380 2.603543 16 1 0 0.110666 -1.859671 3.097819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080999 0.000000 3 H 1.084960 1.755025 0.000000 4 C 1.563535 2.178437 2.157675 0.000000 5 H 2.167398 3.056400 2.475048 1.084011 0.000000 6 H 2.175207 2.509791 2.448480 1.083036 1.753624 7 C 2.583466 2.815384 3.487243 1.521418 2.146992 8 H 3.139978 3.518702 4.069481 2.228436 2.452384 9 C 1.524887 2.143111 2.126370 2.586022 2.800384 10 H 2.225906 3.050115 2.418590 3.109652 2.952441 11 C 2.509503 2.668049 3.289365 3.450196 3.812599 12 H 3.489432 3.725927 4.163953 4.367439 4.562964 13 H 2.740730 2.496251 3.653675 3.587734 4.198964 14 C 3.396787 3.226905 4.287796 2.491875 3.303721 15 H 4.325867 4.108195 5.279881 3.476630 4.189556 16 H 3.495495 3.130324 4.229576 2.714702 3.653358 6 7 8 9 10 6 H 0.000000 7 C 2.114083 0.000000 8 H 3.025973 1.070733 0.000000 9 C 3.501226 3.162274 3.231599 0.000000 10 H 4.018347 3.866486 3.800473 1.073859 0.000000 11 C 4.383274 3.496528 3.383327 1.314494 2.063171 12 H 5.356028 4.342223 4.015912 2.082673 2.392329 13 H 4.397694 3.349808 3.370902 2.079173 3.024995 14 C 2.614507 1.314767 2.066506 4.154886 4.998643 15 H 3.670717 2.084062 2.402134 4.867402 5.723649 16 H 2.437047 2.081644 3.028738 4.552128 5.425717 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.071125 1.837813 0.000000 14 C 4.285142 5.175991 3.822654 0.000000 15 H 4.758757 5.533702 4.188681 1.072815 0.000000 16 H 4.798403 5.781761 4.279202 1.073483 1.837609 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 -0.649934 0.948025 0.521125 2 1 0 -0.434891 0.520658 1.490493 3 1 0 -1.023680 1.955715 0.669487 4 6 0 0.669449 1.047087 -0.311975 5 1 0 0.437554 1.490975 -1.273364 6 1 0 1.365679 1.700055 0.199750 7 6 0 1.367273 -0.289519 -0.515050 8 1 0 1.077688 -0.874665 -1.363705 9 6 0 -1.746094 0.136198 -0.160526 10 1 0 -2.365170 0.656292 -0.867224 11 6 0 -1.973330 -1.136934 0.074837 12 1 0 -2.750232 -1.666423 -0.443004 13 1 0 -1.387731 -1.677770 0.790293 14 6 0 2.287483 -0.744227 0.306574 15 1 0 2.751575 -1.698609 0.149393 16 1 0 2.600129 -0.170007 1.157979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692210 2.1837269 1.8079045 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 218.8769744664 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) = -231.689122770 A.U. after 13 cycles Convg = 0.2005D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001551325 0.006453516 -0.003417723 2 1 0.001177877 -0.001425224 0.001503905 3 1 -0.000866483 -0.002335862 0.001217858 4 6 0.004936171 0.000549276 -0.003041711 5 1 -0.000271267 0.000384779 0.000912891 6 1 -0.004561151 0.000375185 -0.000708998 7 6 -0.007235644 0.000051468 -0.002752586 8 1 0.000092053 0.002001497 -0.003002871 9 6 -0.000077021 -0.003286392 0.007376880 10 1 -0.000258728 0.002410939 0.002875560 11 6 -0.001271129 0.001385319 -0.000067297 12 1 0.001238408 -0.002068295 -0.000956742 13 1 0.002806133 -0.001359567 -0.001801464 14 6 0.001179355 0.001534318 -0.000387216 15 1 -0.000109489 -0.002189273 0.001350343 16 1 0.001669592 -0.002481682 0.000899171 ------------------------------------------------------------------- Cartesian Forces: Max 0.007376880 RMS 0.002587547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007893966 RMS 0.002649252 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= -8.11D-03 DEPred=-1.01D-02 R= 8.02D-01 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0760D+00 Trust test= 8.02D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00253 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03862 Eigenvalues --- 0.03987 0.05305 0.05386 0.09343 0.09412 Eigenvalues --- 0.12866 0.12968 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20719 0.22001 Eigenvalues --- 0.22026 0.24976 0.27616 0.28519 0.30438 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53930 0.57466 RFO step: Lambda=-3.01294173D-03 EMin= 2.35427339D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110730 RMS(Int)= 0.00454729 Iteration 2 RMS(Cart)= 0.00572055 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00011001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R2 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R3 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R4 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R5 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R6 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R7 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R8 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R9 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R10 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 R11 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R12 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 R13 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 R14 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R15 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 A1 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A2 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A3 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A4 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A5 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A6 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A7 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A8 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A9 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A10 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A11 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A12 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A13 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A14 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A15 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A16 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A17 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A18 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 A19 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A20 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A21 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 A22 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A23 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A24 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 D1 -3.12670 -0.00048 -0.00084 -0.02290 -0.02361 3.13288 D2 -1.07487 -0.00109 0.00156 -0.03738 -0.03576 -1.11064 D3 1.01689 0.00073 0.00171 -0.00991 -0.00813 1.00875 D4 -1.07495 -0.00069 0.00156 -0.03150 -0.02992 -1.10487 D5 0.97688 -0.00130 0.00396 -0.04598 -0.04208 0.93480 D6 3.06863 0.00052 0.00410 -0.01851 -0.01445 3.05418 D7 1.01216 0.00028 0.00197 -0.01239 -0.01044 1.00172 D8 3.06398 -0.00033 0.00437 -0.02687 -0.02259 3.04139 D9 -1.12745 0.00149 0.00451 0.00060 0.00504 -1.12241 D10 2.66040 0.00239 -0.00239 0.15534 0.15299 2.81339 D11 -0.47214 0.00183 -0.00290 0.12321 0.12056 -0.35157 D12 0.60764 0.00010 -0.00473 0.14078 0.13579 0.74343 D13 -2.52490 -0.00047 -0.00524 0.10865 0.10336 -2.42153 D14 -1.47752 0.00038 -0.00525 0.13407 0.12873 -1.34879 D15 1.67313 -0.00018 -0.00576 0.10193 0.09630 1.76944 D16 1.53824 -0.00076 0.00183 -0.15298 -0.15101 1.38723 D17 -1.59391 -0.00049 0.00130 -0.13469 -0.13333 -1.72724 D18 -0.58879 0.00030 0.00367 -0.13636 -0.13255 -0.72134 D19 2.56225 0.00057 0.00314 -0.11807 -0.11487 2.44738 D20 -2.63478 -0.00226 0.00094 -0.15108 -0.15030 -2.78508 D21 0.51625 -0.00198 0.00041 -0.13279 -0.13261 0.38364 D22 3.12242 0.00009 0.00108 -0.00416 -0.00314 3.11928 D23 -0.02049 -0.00012 0.00115 -0.01087 -0.00977 -0.03026 D24 -0.00954 0.00038 0.00054 0.01465 0.01524 0.00570 D25 3.13074 0.00017 0.00061 0.00794 0.00861 3.13935 D26 -3.12646 -0.00015 -0.00085 0.00594 0.00524 -3.12122 D27 0.01512 -0.00017 -0.00085 0.00519 0.00450 0.01962 D28 0.02439 -0.00070 -0.00137 -0.02675 -0.02828 -0.00389 D29 -3.11721 -0.00073 -0.00137 -0.02749 -0.02902 3.13695 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.332911 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000247 -0.111115 0.923143 2 1 0 -1.860991 -1.173621 0.761731 3 1 0 -3.061269 0.070825 1.073892 4 6 0 -1.252710 0.305726 2.218538 5 1 0 -1.390671 1.372611 2.366734 6 1 0 -1.704669 -0.205923 3.062527 7 6 0 0.223190 -0.021642 2.157218 8 1 0 0.839839 0.660886 1.602359 9 6 0 -1.523746 0.662868 -0.285096 10 1 0 -1.894769 1.669974 -0.368288 11 6 0 -0.691741 0.198080 -1.191116 12 1 0 -0.370314 0.797215 -2.022041 13 1 0 -0.298586 -0.799993 -1.137222 14 6 0 0.760849 -1.086927 2.710287 15 1 0 1.810112 -1.298401 2.629678 16 1 0 0.173801 -1.789576 3.273987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083681 0.000000 3 H 1.087012 1.756917 0.000000 4 C 1.552616 2.163507 2.153202 0.000000 5 H 2.158004 3.046397 2.481328 1.085928 0.000000 6 H 2.161786 2.500907 2.423143 1.085527 1.753423 7 C 2.544527 2.760117 3.459742 1.513013 2.142985 8 H 3.020498 3.371431 3.980715 2.210107 2.462924 9 C 1.511934 2.140624 2.135729 2.543461 2.748390 10 H 2.202543 3.060084 2.449057 2.994174 2.796942 11 C 2.505570 2.657502 3.280414 3.457168 3.811341 12 H 3.486525 3.722324 4.165775 4.359208 4.542418 13 H 2.759585 2.487313 3.644141 3.659794 4.265040 14 C 3.430706 3.267787 4.315874 2.497143 3.285787 15 H 4.340593 4.120897 5.293921 3.481830 4.177135 16 H 3.615271 3.291080 4.332111 2.745760 3.642816 6 7 8 9 10 6 H 0.000000 7 C 2.137799 0.000000 8 H 3.059080 1.074229 0.000000 9 C 3.463251 3.079811 3.024735 0.000000 10 H 3.914794 3.704793 3.518492 1.076495 0.000000 11 C 4.391209 3.478033 3.219227 1.314965 2.071423 12 H 5.351600 4.299881 3.823523 2.089362 2.412586 13 H 4.468543 3.425115 3.306884 2.089760 3.039703 14 C 2.641784 1.315217 2.070892 4.153731 4.912274 15 H 3.706016 2.090850 2.415703 4.843252 5.614730 16 H 2.466034 2.091699 3.040183 4.643621 5.432645 11 12 13 14 15 11 C 0.000000 12 H 1.073645 0.000000 13 H 1.074069 1.827326 0.000000 14 C 4.356857 5.217705 4.001008 0.000000 15 H 4.805954 5.548365 4.345637 1.073392 0.000000 16 H 4.963576 5.919076 4.545459 1.075220 1.825897 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 -0.647020 0.951281 0.518315 2 1 0 -0.431057 0.516648 1.487242 3 1 0 -1.012011 1.962916 0.676341 4 6 0 0.668656 1.037998 -0.301497 5 1 0 0.440593 1.466136 -1.273054 6 1 0 1.351611 1.713115 0.204626 7 6 0 1.325324 -0.314238 -0.473116 8 1 0 0.913357 -0.950675 -1.234166 9 6 0 -1.707746 0.138434 -0.188851 10 1 0 -2.216610 0.638615 -0.994901 11 6 0 -2.012099 -1.107747 0.100172 12 1 0 -2.762897 -1.646422 -0.446497 13 1 0 -1.521805 -1.638779 0.894679 14 6 0 2.326197 -0.741576 0.265418 15 1 0 2.755119 -1.716021 0.128837 16 1 0 2.763827 -0.130442 1.034244 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956847 2.1802590 1.8050175 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 219.4876762549 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) = -231.691276259 A.U. after 13 cycles Convg = 0.2787D-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 -0.000397730 -0.000588583 -0.001876689 2 1 0.000328167 0.000195433 0.000567080 3 1 0.000493038 -0.000838907 -0.001036465 4 6 0.000918540 0.001089457 0.001092713 5 1 0.000480483 -0.000160231 0.000969908 6 1 0.000246157 0.000279752 -0.000617283 7 6 -0.002349601 0.000942713 -0.000756317 8 1 -0.000498413 -0.000291900 -0.000885293 9 6 -0.001216152 0.000879836 0.002795962 10 1 0.000369299 0.000440173 0.000243006 11 6 0.000262102 -0.000373372 -0.001633776 12 1 0.000283956 -0.000322784 -0.000044981 13 1 -0.000030991 -0.000203246 -0.000408672 14 6 0.000794613 -0.000642694 0.001596853 15 1 -0.000021274 -0.000277666 -0.000011313 16 1 0.000337807 -0.000127983 0.000005267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795962 RMS 0.000879056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002082049 RMS 0.000629242 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.15D-03 DEPred=-1.96D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 1.10D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00246 0.01255 0.01291 Eigenvalues --- 0.02680 0.02681 0.02684 0.02725 0.04003 Eigenvalues --- 0.04209 0.05365 0.05454 0.09070 0.09593 Eigenvalues --- 0.12602 0.12957 0.14612 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.20466 0.21984 Eigenvalues --- 0.22002 0.24225 0.27326 0.28521 0.32704 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37602 Eigenvalues --- 0.53930 0.55518 RFO step: Lambda=-1.28928575D-03 EMin= 1.90173611D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761844 RMS(Int)= 0.01037951 Iteration 2 RMS(Cart)= 0.01525294 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00015939 RMS(Int)= 0.00006183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R2 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R3 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R4 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R5 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R6 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R7 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R8 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R9 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R10 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 R11 2.48492 0.00208 0.00042 0.00813 0.00855 2.49348 R12 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 R13 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 R14 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R15 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 A1 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A2 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A3 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A4 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A5 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A6 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A7 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A8 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A9 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A10 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A11 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A12 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A13 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A14 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A15 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A16 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A17 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A18 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 A19 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A20 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A21 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 A22 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A23 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A24 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 D1 3.13288 -0.00022 -0.01119 -0.04156 -0.05270 3.08018 D2 -1.11064 0.00008 -0.01696 -0.03202 -0.04893 -1.15957 D3 1.00875 -0.00005 -0.00386 -0.04124 -0.04504 0.96371 D4 -1.10487 -0.00014 -0.01419 -0.03740 -0.05158 -1.15645 D5 0.93480 0.00017 -0.01995 -0.02786 -0.04781 0.88699 D6 3.05418 0.00004 -0.00685 -0.03708 -0.04392 3.01026 D7 1.00172 -0.00060 -0.00495 -0.05147 -0.05647 0.94525 D8 3.04139 -0.00029 -0.01071 -0.04192 -0.05270 2.98869 D9 -1.12241 -0.00042 0.00239 -0.05114 -0.04881 -1.17122 D10 2.81339 0.00051 0.07254 0.12639 0.19896 3.01235 D11 -0.35157 0.00069 0.05716 0.15434 0.21162 -0.13995 D12 0.74343 0.00062 0.06438 0.13215 0.19642 0.93985 D13 -2.42153 0.00080 0.04901 0.16010 0.20908 -2.21245 D14 -1.34879 0.00046 0.06104 0.13547 0.19646 -1.15233 D15 1.76944 0.00064 0.04566 0.16342 0.20912 1.97856 D16 1.38723 -0.00061 -0.07160 -0.14156 -0.21305 1.17419 D17 -1.72724 -0.00061 -0.06322 -0.14754 -0.21069 -1.93793 D18 -0.72134 -0.00077 -0.06285 -0.14756 -0.21037 -0.93171 D19 2.44738 -0.00077 -0.05446 -0.15355 -0.20801 2.23936 D20 -2.78508 -0.00051 -0.07126 -0.14015 -0.21150 -2.99658 D21 0.38364 -0.00050 -0.06288 -0.14613 -0.20914 0.17449 D22 3.11928 -0.00014 -0.00149 -0.00450 -0.00602 3.11326 D23 -0.03026 0.00000 -0.00463 0.00427 -0.00040 -0.03066 D24 0.00570 -0.00013 0.00723 -0.01069 -0.00343 0.00227 D25 3.13935 0.00001 0.00408 -0.00192 0.00219 3.14154 D26 -3.12122 -0.00002 0.00248 -0.00849 -0.00594 -3.12716 D27 0.01962 0.00017 0.00213 0.00094 0.00313 0.02276 D28 -0.00389 0.00017 -0.01341 0.02066 0.00719 0.00330 D29 3.13695 0.00036 -0.01376 0.03008 0.01626 -3.12997 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.590151 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959137 -0.139761 0.878690 2 1 0 -1.781389 -1.189942 0.680905 3 1 0 -3.027785 -0.000152 1.007127 4 6 0 -1.249715 0.252045 2.203078 5 1 0 -1.376365 1.317624 2.367254 6 1 0 -1.728180 -0.264934 3.027190 7 6 0 0.218535 -0.089635 2.158851 8 1 0 0.811204 0.477878 1.464546 9 6 0 -1.478922 0.706356 -0.273930 10 1 0 -1.728841 1.752766 -0.216449 11 6 0 -0.786500 0.252832 -1.301513 12 1 0 -0.455583 0.898417 -2.092718 13 1 0 -0.528108 -0.786140 -1.397585 14 6 0 0.781155 -1.039420 2.881812 15 1 0 1.826738 -1.269248 2.802791 16 1 0 0.220973 -1.627698 3.586281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083325 0.000000 3 H 1.085355 1.753718 0.000000 4 C 1.552673 2.163103 2.157646 0.000000 5 H 2.163196 3.048886 2.512701 1.085565 0.000000 6 H 2.164500 2.522602 2.416555 1.084139 1.750366 7 C 2.526575 2.719319 3.445732 1.508131 2.137174 8 H 2.898188 3.180763 3.895585 2.200867 2.511078 9 C 1.508328 2.144561 2.130549 2.528735 2.712935 10 H 2.198641 3.076936 2.501422 2.887184 2.643692 11 C 2.506490 2.646012 3.227565 3.535070 3.865432 12 H 3.488231 3.716449 4.127068 4.416141 4.573284 13 H 2.765335 2.460465 3.556516 3.816191 4.395381 14 C 3.511564 3.381313 4.370646 2.500599 3.236560 15 H 4.394401 4.186559 5.329298 3.484043 4.140226 16 H 3.781255 3.555601 4.455937 2.758552 3.565451 6 7 8 9 10 6 H 0.000000 7 C 2.138794 0.000000 8 H 3.072799 1.074889 0.000000 9 C 3.450062 3.071382 2.884298 0.000000 10 H 3.819988 3.581726 3.301955 1.077374 0.000000 11 C 4.460102 3.619599 3.202247 1.319492 2.077299 12 H 5.402439 4.416619 3.799438 2.095734 2.423114 13 H 4.614158 3.700112 3.403424 2.096233 3.046783 14 C 2.630157 1.319586 2.076473 4.256100 4.867813 15 H 3.700871 2.095821 2.423770 4.929160 5.557924 16 H 2.443135 2.098381 3.046897 4.820652 5.448859 11 12 13 14 15 11 C 0.000000 12 H 1.073449 0.000000 13 H 1.074923 1.823788 0.000000 14 C 4.650555 5.480026 4.482360 0.000000 15 H 5.098142 5.820118 4.839613 1.073457 0.000000 16 H 5.333097 6.252201 5.109624 1.075245 1.822313 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 -0.642017 0.920463 0.508343 2 1 0 -0.457981 0.463772 1.473309 3 1 0 -0.994446 1.932639 0.679481 4 6 0 0.693851 0.991946 -0.279783 5 1 0 0.496607 1.392121 -1.269433 6 1 0 1.365013 1.679055 0.222988 7 6 0 1.334655 -0.368450 -0.394459 8 1 0 0.808960 -1.084774 -0.999366 9 6 0 -1.689728 0.147927 -0.253591 10 1 0 -2.024376 0.602087 -1.171462 11 6 0 -2.189083 -1.013719 0.123610 12 1 0 -2.925416 -1.532034 -0.460732 13 1 0 -1.886859 -1.491383 1.037917 14 6 0 2.451018 -0.716416 0.217062 15 1 0 2.862076 -1.704230 0.130081 16 1 0 3.004244 -0.027759 0.830123 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6198005 2.0231022 1.7196594 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 218.4328848170 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) = -231.692393840 A.U. after 13 cycles Convg = 0.3219D-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 -0.000062946 0.001052209 0.000128795 2 1 0.000342974 0.000203672 -0.000423772 3 1 -0.000919525 0.000176066 -0.000249136 4 6 0.000052745 -0.000491995 0.000353046 5 1 -0.000248925 0.000690680 0.000100177 6 1 0.000673996 -0.000414819 0.000337412 7 6 0.001960401 -0.003747507 0.003524681 8 1 -0.000260260 -0.000542804 -0.000228132 9 6 0.001834802 -0.002525896 -0.004333579 10 1 0.000603983 -0.000174482 0.000190811 11 6 -0.002355088 0.001389833 0.002067998 12 1 -0.000257636 0.000311898 0.000050549 13 1 0.000101356 0.000412442 0.000707807 14 6 -0.001277443 0.002822383 -0.001599514 15 1 0.000144538 0.000500179 -0.000198216 16 1 -0.000332972 0.000338142 -0.000428926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004333579 RMS 0.001363395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004479740 RMS 0.000943943 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2024D+00 Trust test= 9.21D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00238 0.00283 0.01263 0.01298 Eigenvalues --- 0.02681 0.02683 0.02684 0.02819 0.04085 Eigenvalues --- 0.04314 0.05374 0.05464 0.08959 0.09439 Eigenvalues --- 0.12589 0.12858 0.14634 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16054 0.20333 0.21954 Eigenvalues --- 0.22000 0.24882 0.27341 0.28534 0.32625 Eigenvalues --- 0.36891 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.37680 Eigenvalues --- 0.53929 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03578567D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28172 -0.28172 Iteration 1 RMS(Cart)= 0.11248709 RMS(Int)= 0.00562876 Iteration 2 RMS(Cart)= 0.00843125 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R2 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R3 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R4 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R5 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R6 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R7 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R8 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R9 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R10 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 R11 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R12 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 R13 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 R14 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R15 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 A1 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A2 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A3 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A4 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A5 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A6 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A7 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A8 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A9 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A10 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A11 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A12 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A13 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A14 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A15 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A16 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A17 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A18 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 A19 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A20 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A21 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 A22 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A23 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A24 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 D1 3.08018 0.00002 -0.01485 0.00723 -0.00762 3.07256 D2 -1.15957 0.00003 -0.01378 0.00689 -0.00689 -1.16646 D3 0.96371 -0.00029 -0.01269 0.00670 -0.00598 0.95773 D4 -1.15645 0.00005 -0.01453 0.00830 -0.00623 -1.16269 D5 0.88699 0.00006 -0.01347 0.00796 -0.00551 0.88148 D6 3.01026 -0.00025 -0.01237 0.00777 -0.00460 3.00566 D7 0.94525 0.00007 -0.01591 0.01238 -0.00353 0.94172 D8 2.98869 0.00008 -0.01485 0.01204 -0.00281 2.98588 D9 -1.17122 -0.00024 -0.01375 0.01185 -0.00190 -1.17312 D10 3.01235 -0.00018 0.05605 0.01791 0.07397 3.08632 D11 -0.13995 -0.00020 0.05962 0.00804 0.06767 -0.07228 D12 0.93985 0.00045 0.05533 0.02209 0.07742 1.01727 D13 -2.21245 0.00043 0.05890 0.01222 0.07112 -2.14133 D14 -1.15233 0.00018 0.05534 0.01648 0.07182 -1.08051 D15 1.97856 0.00015 0.05891 0.00661 0.06551 2.04407 D16 1.17419 -0.00052 -0.06002 -0.13868 -0.19869 0.97549 D17 -1.93793 -0.00060 -0.05935 -0.14553 -0.20487 -2.14279 D18 -0.93171 -0.00039 -0.05926 -0.13498 -0.19425 -1.12596 D19 2.23936 -0.00047 -0.05860 -0.14182 -0.20043 2.03894 D20 -2.99658 0.00010 -0.05958 -0.13282 -0.19241 3.09420 D21 0.17449 0.00002 -0.05892 -0.13966 -0.19858 -0.02409 D22 3.11326 0.00023 -0.00170 0.01481 0.01311 3.12637 D23 -0.03066 0.00017 -0.00011 0.01055 0.01044 -0.02022 D24 0.00227 0.00015 -0.00097 0.00773 0.00675 0.00903 D25 3.14154 0.00009 0.00062 0.00347 0.00408 -3.13756 D26 -3.12716 -0.00011 -0.00167 -0.00383 -0.00551 -3.13266 D27 0.02276 -0.00043 0.00088 -0.01957 -0.01869 0.00407 D28 0.00330 -0.00013 0.00202 -0.01411 -0.01209 -0.00879 D29 -3.12997 -0.00045 0.00458 -0.02985 -0.02527 3.12794 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.396458 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955412 -0.144250 0.846556 2 1 0 -1.786981 -1.188863 0.613713 3 1 0 -3.024969 0.002881 0.971098 4 6 0 -1.247836 0.193076 2.189435 5 1 0 -1.359980 1.256759 2.383028 6 1 0 -1.736510 -0.339698 2.997634 7 6 0 0.214067 -0.169362 2.145270 8 1 0 0.777505 0.275531 1.345097 9 6 0 -1.460342 0.729621 -0.277438 10 1 0 -1.638221 1.784576 -0.150301 11 6 0 -0.833217 0.299235 -1.350796 12 1 0 -0.494691 0.968957 -2.118504 13 1 0 -0.626831 -0.743948 -1.506442 14 6 0 0.806111 -0.989368 2.986137 15 1 0 1.849814 -1.227870 2.905765 16 1 0 0.275572 -1.456289 3.796078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083422 0.000000 3 H 1.086788 1.755162 0.000000 4 C 1.554920 2.164102 2.163035 0.000000 5 H 2.162894 3.048586 2.517528 1.086957 0.000000 6 H 2.171003 2.531148 2.425765 1.084360 1.751626 7 C 2.528623 2.718317 3.449595 1.506809 2.137283 8 H 2.809554 3.042361 3.830537 2.195839 2.570788 9 C 1.507351 2.140426 2.129565 2.533476 2.714042 10 H 2.194244 3.073628 2.520921 2.856508 2.602646 11 C 2.506863 2.642612 3.206679 3.566009 3.890473 12 H 3.487767 3.713652 4.108680 4.441572 4.592967 13 H 2.767918 2.457429 3.528034 3.863052 4.434898 14 C 3.594168 3.520273 4.440959 2.500321 3.178172 15 H 4.460305 4.298988 5.387132 3.482477 4.092604 16 H 3.924082 3.801722 4.582931 2.760883 3.468771 6 7 8 9 10 6 H 0.000000 7 C 2.135484 0.000000 8 H 3.070774 1.075020 0.000000 9 C 3.456271 3.079177 2.801210 0.000000 10 H 3.798908 3.538149 3.217012 1.077374 0.000000 11 C 4.486984 3.679521 3.140514 1.315529 2.072549 12 H 5.424902 4.469663 3.754445 2.092675 2.417999 13 H 4.656341 3.791077 3.338079 2.092032 3.042279 14 C 2.624333 1.315288 2.072149 4.329279 4.848378 15 H 3.695809 2.091520 2.417798 4.992162 5.529987 16 H 2.435726 2.094070 3.042769 4.938130 5.453414 11 12 13 14 15 11 C 0.000000 12 H 1.073547 0.000000 13 H 1.074733 1.823766 0.000000 14 C 4.812161 5.620008 4.721952 0.000000 15 H 5.258234 5.963727 5.082866 1.073619 0.000000 16 H 5.549918 6.438743 5.425724 1.074938 1.822929 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 -0.663561 0.923768 0.479419 2 1 0 -0.519051 0.495258 1.463949 3 1 0 -1.017063 1.943555 0.606620 4 6 0 0.703940 0.960558 -0.259746 5 1 0 0.542088 1.325289 -1.270810 6 1 0 1.364041 1.661525 0.239001 7 6 0 1.341369 -0.404124 -0.302175 8 1 0 0.741634 -1.181986 -0.739114 9 6 0 -1.690505 0.133402 -0.290526 10 1 0 -1.934335 0.524632 -1.264292 11 6 0 -2.268332 -0.970463 0.131629 12 1 0 -2.989287 -1.498335 -0.463416 13 1 0 -2.041432 -1.397502 1.091424 14 6 0 2.535242 -0.686021 0.172362 15 1 0 2.941979 -1.678759 0.131198 16 1 0 3.162517 0.063607 0.619660 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981938 1.9418629 1.6645094 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 217.8976662865 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) = -231.692610713 A.U. after 13 cycles Convg = 0.1808D-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 0.000130138 -0.000686861 0.001468054 2 1 -0.000329727 -0.000194312 -0.000383236 3 1 0.000186427 0.000105175 0.000012693 4 6 -0.001139606 0.000180681 -0.000971298 5 1 0.000172208 0.000194275 0.000017810 6 1 0.000144008 0.000004981 -0.000008613 7 6 0.000434111 0.000133835 -0.000484762 8 1 -0.000000575 0.000232178 0.000159823 9 6 -0.000095013 0.001351164 0.000582779 10 1 -0.000471438 -0.000037673 -0.000464739 11 6 0.001196249 -0.000780407 -0.001141533 12 1 -0.000239421 0.000217367 0.000167435 13 1 -0.000529493 0.000021266 -0.000022125 14 6 0.000783555 -0.000886586 0.001493263 15 1 -0.000024076 0.000255009 -0.000178292 16 1 -0.000217347 -0.000110091 -0.000247259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493263 RMS 0.000578901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001801648 RMS 0.000452383 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= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5548D+00 Trust test= 7.36D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00244 0.00285 0.01263 0.01335 Eigenvalues --- 0.02679 0.02681 0.02693 0.02872 0.04073 Eigenvalues --- 0.04397 0.05366 0.05481 0.08987 0.09450 Eigenvalues --- 0.12593 0.12910 0.14670 0.15970 0.16000 Eigenvalues --- 0.16001 0.16020 0.16055 0.20646 0.21989 Eigenvalues --- 0.22107 0.24268 0.27454 0.28534 0.32118 Eigenvalues --- 0.36872 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37375 0.37523 Eigenvalues --- 0.53931 0.62786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22825733D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77600 0.23504 -0.01105 Iteration 1 RMS(Cart)= 0.02277034 RMS(Int)= 0.00021056 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R2 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R3 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R4 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R5 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R6 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R7 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R8 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R9 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R10 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 R11 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R12 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 R13 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 R14 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R15 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 A1 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A2 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A3 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A4 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A5 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A6 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A7 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A8 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A9 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A10 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A11 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A12 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A13 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A14 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A15 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A16 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A17 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A18 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 A19 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A20 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A21 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 A22 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A23 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A24 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 D1 3.07256 0.00019 0.00112 -0.01439 -0.01326 3.05930 D2 -1.16646 0.00003 0.00100 -0.01576 -0.01475 -1.18121 D3 0.95773 -0.00001 0.00084 -0.01688 -0.01603 0.94169 D4 -1.16269 0.00010 0.00083 -0.01478 -0.01395 -1.17664 D5 0.88148 -0.00006 0.00071 -0.01614 -0.01544 0.86604 D6 3.00566 -0.00010 0.00055 -0.01726 -0.01672 2.98894 D7 0.94172 -0.00010 0.00017 -0.01759 -0.01743 0.92429 D8 2.98588 -0.00026 0.00005 -0.01896 -0.01892 2.96697 D9 -1.17312 -0.00030 -0.00011 -0.02008 -0.02020 -1.19332 D10 3.08632 -0.00051 -0.01437 -0.00172 -0.01609 3.07023 D11 -0.07228 -0.00018 -0.01282 0.01329 0.00048 -0.07180 D12 1.01727 -0.00010 -0.01517 0.00191 -0.01326 1.00401 D13 -2.14133 0.00022 -0.01362 0.01692 0.00331 -2.13803 D14 -1.08051 0.00012 -0.01392 0.00460 -0.00932 -1.08983 D15 2.04407 0.00045 -0.01236 0.01961 0.00725 2.05132 D16 0.97549 0.00032 0.04215 -0.00266 0.03950 1.01499 D17 -2.14279 0.00013 0.04356 -0.01610 0.02746 -2.11533 D18 -1.12596 -0.00007 0.04119 -0.00513 0.03606 -1.08990 D19 2.03894 -0.00026 0.04260 -0.01857 0.02403 2.06296 D20 3.09420 0.00037 0.04076 -0.00249 0.03828 3.13247 D21 -0.02409 0.00017 0.04217 -0.01593 0.02624 0.00215 D22 3.12637 0.00017 -0.00300 0.01312 0.01011 3.13648 D23 -0.02022 0.00034 -0.00234 0.01628 0.01393 -0.00628 D24 0.00903 -0.00003 -0.00155 -0.00086 -0.00241 0.00661 D25 -3.13756 0.00014 -0.00089 0.00230 0.00141 -3.13615 D26 -3.13266 -0.00026 0.00117 -0.01398 -0.01280 3.13772 D27 0.00407 0.00024 0.00422 -0.00445 -0.00023 0.00384 D28 -0.00879 0.00008 0.00279 0.00168 0.00446 -0.00433 D29 3.12794 0.00058 0.00584 0.01120 0.01704 -3.13821 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.066247 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944136 -0.146346 0.846994 2 1 0 -1.769341 -1.189869 0.613624 3 1 0 -3.013998 -0.007726 0.976470 4 6 0 -1.237762 0.201145 2.186839 5 1 0 -1.347148 1.266884 2.370471 6 1 0 -1.731747 -0.322719 2.997388 7 6 0 0.225471 -0.166701 2.158087 8 1 0 0.805237 0.296224 1.380153 9 6 0 -1.464892 0.730960 -0.283785 10 1 0 -1.662719 1.783258 -0.165731 11 6 0 -0.843626 0.301348 -1.362329 12 1 0 -0.527351 0.971644 -2.138813 13 1 0 -0.631883 -0.740834 -1.516096 14 6 0 0.801568 -1.002375 2.996711 15 1 0 1.847326 -1.236253 2.932911 16 1 0 0.253081 -1.487652 3.783437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083492 0.000000 3 H 1.086547 1.754506 0.000000 4 C 1.553995 2.166218 2.159545 0.000000 5 H 2.162081 3.049654 2.519178 1.086961 0.000000 6 H 2.168043 2.536866 2.414021 1.084179 1.751507 7 C 2.535069 2.722409 3.451906 1.509035 2.138552 8 H 2.835345 3.069933 3.852519 2.198551 2.560405 9 C 1.509305 2.141872 2.129232 2.536981 2.710378 10 H 2.197312 3.075426 2.517579 2.866750 2.607402 11 C 2.508518 2.642928 3.205624 3.572392 3.888392 12 H 3.488871 3.713568 4.104579 4.450799 4.592698 13 H 2.767602 2.455840 3.524884 3.868610 4.432599 14 C 3.590677 3.510531 4.430490 2.502643 3.187271 15 H 4.462525 4.296687 5.382324 3.484322 4.097157 16 H 3.905069 3.771814 4.554454 2.761118 3.484921 6 7 8 9 10 6 H 0.000000 7 C 2.135291 0.000000 8 H 3.071616 1.074993 0.000000 9 C 3.456522 3.102557 2.848012 0.000000 10 H 3.800688 3.573197 3.269838 1.077221 0.000000 11 C 4.492811 3.708824 3.199998 1.316737 2.073360 12 H 5.431989 4.508428 3.822971 2.092377 2.416781 13 H 4.664339 3.816322 3.395448 2.092528 3.042557 14 C 2.622903 1.316635 2.073555 4.347752 4.881957 15 H 3.694383 2.091580 2.417745 5.018749 5.571306 16 H 2.431972 2.094621 3.043495 4.941251 5.474037 11 12 13 14 15 11 C 0.000000 12 H 1.073430 0.000000 13 H 1.074534 1.825180 0.000000 14 C 4.838139 5.660069 4.742216 0.000000 15 H 5.296653 6.019658 5.117185 1.073489 0.000000 16 H 5.557176 6.459896 5.424569 1.074835 1.824339 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 -0.658949 0.912073 0.484040 2 1 0 -0.511975 0.472611 1.463441 3 1 0 -1.006058 1.932082 0.624324 4 6 0 0.702190 0.954626 -0.264554 5 1 0 0.531422 1.318296 -1.274538 6 1 0 1.360012 1.660259 0.230214 7 6 0 1.355381 -0.404865 -0.312658 8 1 0 0.776618 -1.181653 -0.778751 9 6 0 -1.699363 0.137129 -0.287323 10 1 0 -1.959025 0.546555 -1.249275 11 6 0 -2.283783 -0.966193 0.130923 12 1 0 -3.021665 -1.475295 -0.459499 13 1 0 -2.052699 -1.402084 1.085502 14 6 0 2.545575 -0.678855 0.179173 15 1 0 2.966587 -1.664832 0.124613 16 1 0 3.150480 0.070573 0.656369 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486898 1.9209195 1.6545066 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 217.5651333498 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) = -231.692653095 A.U. after 10 cycles Convg = 0.8352D-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 0.000547571 0.000271519 0.000434413 2 1 -0.000090752 -0.000070933 -0.000107868 3 1 -0.000084744 0.000104588 -0.000148576 4 6 -0.000117668 -0.000722026 -0.000627010 5 1 0.000244157 0.000074098 0.000089263 6 1 0.000115975 -0.000028410 0.000231301 7 6 -0.000007818 0.000372628 0.000773477 8 1 -0.000054298 0.000032578 -0.000150127 9 6 -0.000295216 -0.000339258 -0.000503382 10 1 0.000117383 0.000021604 0.000061824 11 6 -0.000337379 0.000021985 0.000149750 12 1 0.000195435 0.000059129 0.000115713 13 1 0.000054932 0.000051833 0.000060834 14 6 -0.000263899 0.000117833 -0.000302628 15 1 -0.000030777 -0.000076539 -0.000112028 16 1 0.000007098 0.000109372 0.000035042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773477 RMS 0.000263900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479223 RMS 0.000137461 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 4 5 6 DE= -4.24D-05 DEPred=-5.60D-05 R= 7.57D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6148D+00 3.0485D-01 Trust test= 7.57D-01 RLast= 1.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00305 0.01271 0.01544 Eigenvalues --- 0.02654 0.02681 0.02847 0.03026 0.04018 Eigenvalues --- 0.04541 0.05363 0.05494 0.08923 0.09201 Eigenvalues --- 0.12621 0.12936 0.14576 0.15796 0.16000 Eigenvalues --- 0.16001 0.16021 0.16056 0.20581 0.21527 Eigenvalues --- 0.21992 0.22722 0.27957 0.28885 0.31946 Eigenvalues --- 0.36824 0.37176 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37393 0.37514 Eigenvalues --- 0.53943 0.63142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.83588814D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107419 RMS(Int)= 0.00003787 Iteration 2 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R2 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R3 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R4 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R5 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R6 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R7 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R8 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R9 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R10 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 R11 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R12 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 R13 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 R14 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R15 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 A1 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A2 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A3 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A4 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A5 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A6 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A7 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A8 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A9 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A10 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A11 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A12 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A13 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A14 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A15 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A16 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A17 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A18 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 A19 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A20 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A21 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 A22 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A23 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A24 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 D1 3.05930 -0.00009 0.00563 0.00646 0.01209 3.07139 D2 -1.18121 0.00004 0.00584 0.00713 0.01297 -1.16824 D3 0.94169 0.00011 0.00598 0.00841 0.01439 0.95609 D4 -1.17664 -0.00003 0.00571 0.00652 0.01223 -1.16441 D5 0.86604 0.00010 0.00591 0.00719 0.01310 0.87914 D6 2.98894 0.00017 0.00606 0.00847 0.01453 3.00347 D7 0.92429 -0.00007 0.00666 0.00446 0.01113 0.93542 D8 2.96697 0.00007 0.00687 0.00513 0.01200 2.97897 D9 -1.19332 0.00014 0.00701 0.00641 0.01343 -1.17989 D10 3.07023 0.00000 -0.00630 0.00478 -0.00153 3.06870 D11 -0.07180 -0.00016 -0.01072 0.00277 -0.00795 -0.07976 D12 1.00401 0.00015 -0.00706 0.00738 0.00032 1.00432 D13 -2.13803 -0.00001 -0.01148 0.00537 -0.00611 -2.14414 D14 -1.08983 0.00007 -0.00784 0.00842 0.00058 -1.08925 D15 2.05132 -0.00009 -0.01225 0.00641 -0.00585 2.04547 D16 1.01499 -0.00013 0.00583 -0.00234 0.00349 1.01848 D17 -2.11533 0.00001 0.00903 0.00112 0.01015 -2.10518 D18 -1.08990 -0.00015 0.00643 -0.00265 0.00378 -1.08612 D19 2.06296 -0.00001 0.00962 0.00081 0.01043 2.07340 D20 3.13247 0.00007 0.00584 0.00026 0.00609 3.13856 D21 0.00215 0.00021 0.00903 0.00372 0.01275 0.01490 D22 3.13648 -0.00019 -0.00285 -0.00365 -0.00650 3.12998 D23 -0.00628 -0.00017 -0.00392 -0.00115 -0.00507 -0.01135 D24 0.00661 -0.00004 0.00047 -0.00004 0.00044 0.00705 D25 -3.13615 -0.00002 -0.00060 0.00246 0.00186 -3.13429 D26 3.13772 0.00028 0.00368 0.00498 0.00866 -3.13681 D27 0.00384 0.00001 0.00068 0.00289 0.00357 0.00741 D28 -0.00433 0.00012 -0.00092 0.00289 0.00197 -0.00236 D29 -3.13821 -0.00015 -0.00392 0.00080 -0.00312 -3.14133 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.036990 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948194 -0.144158 0.849096 2 1 0 -1.780629 -1.189166 0.616365 3 1 0 -3.017375 0.001807 0.976771 4 6 0 -1.241647 0.200758 2.189270 5 1 0 -1.354713 1.265392 2.377673 6 1 0 -1.731136 -0.328356 2.999366 7 6 0 0.223530 -0.157335 2.158706 8 1 0 0.800475 0.315798 1.384697 9 6 0 -1.463617 0.728324 -0.283264 10 1 0 -1.655213 1.782009 -0.167235 11 6 0 -0.838735 0.294000 -1.357614 12 1 0 -0.511980 0.962218 -2.131556 13 1 0 -0.630377 -0.749273 -1.508091 14 6 0 0.802689 -1.001295 2.986503 15 1 0 1.848830 -1.232045 2.918028 16 1 0 0.256171 -1.497691 3.767617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083644 0.000000 3 H 1.086626 1.754381 0.000000 4 C 1.553783 2.167123 2.159385 0.000000 5 H 2.162313 3.050978 2.514681 1.087072 0.000000 6 H 2.169033 2.534194 2.419568 1.084351 1.751637 7 C 2.536067 2.731326 3.453370 1.508611 2.136106 8 H 2.837888 3.085020 3.852399 2.197917 2.555889 9 C 1.509397 2.141634 2.128304 2.537917 2.716779 10 H 2.197473 3.075328 2.516616 2.867841 2.614144 11 C 2.508476 2.642638 3.206431 3.570913 3.893867 12 H 3.488706 3.713354 4.106226 4.447671 4.597310 13 H 2.767515 2.455586 3.526531 3.866095 4.436519 14 C 3.587554 3.510894 4.431492 2.501964 3.187935 15 H 4.458853 4.297960 5.382455 3.483542 4.097788 16 H 3.899877 3.764855 4.555593 2.760321 3.487338 6 7 8 9 10 6 H 0.000000 7 C 2.134637 0.000000 8 H 3.071017 1.075087 0.000000 9 C 3.458873 3.097430 2.842250 0.000000 10 H 3.806149 3.563809 3.254025 1.077230 0.000000 11 C 4.490766 3.700894 3.194958 1.316564 2.073116 12 H 5.429391 4.494522 3.808469 2.092009 2.416112 13 H 4.658971 3.811161 3.398520 2.092315 3.042297 14 C 2.621694 1.316412 2.073770 4.338098 4.871769 15 H 3.693159 2.091213 2.417844 5.006358 5.557130 16 H 2.430420 2.094329 3.043570 4.931780 5.467439 11 12 13 14 15 11 C 0.000000 12 H 1.073439 0.000000 13 H 1.074465 1.825357 0.000000 14 C 4.821142 5.637222 4.724253 0.000000 15 H 5.275693 5.990536 5.096084 1.073474 0.000000 16 H 5.538679 6.437504 5.401777 1.074817 1.824536 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 -0.659746 0.916584 0.482189 2 1 0 -0.515741 0.483453 1.465013 3 1 0 -1.010380 1.936435 0.615292 4 6 0 0.703278 0.958819 -0.262540 5 1 0 0.536645 1.327699 -1.271444 6 1 0 1.363293 1.659419 0.236815 7 6 0 1.353168 -0.401443 -0.319442 8 1 0 0.774558 -1.172241 -0.795773 9 6 0 -1.697216 0.135378 -0.287001 10 1 0 -1.955514 0.538702 -1.251904 11 6 0 -2.275640 -0.970111 0.133307 12 1 0 -3.005883 -1.487646 -0.459293 13 1 0 -2.043753 -1.401778 1.089532 14 6 0 2.536774 -0.684355 0.182533 15 1 0 2.953124 -1.672189 0.126113 16 1 0 3.139945 0.058915 0.671374 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995351 1.9303993 1.6597474 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 217.6418444633 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) = -231.692660331 A.U. after 9 cycles Convg = 0.8942D-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 0.000060399 0.000091326 0.000068573 2 1 0.000042256 0.000023183 0.000035280 3 1 -0.000062197 -0.000018186 0.000043083 4 6 0.000074866 -0.000013463 -0.000171102 5 1 -0.000078526 0.000054767 0.000006946 6 1 -0.000025415 0.000003703 -0.000020209 7 6 -0.000104836 -0.000226548 -0.000053871 8 1 0.000009026 0.000025985 0.000042032 9 6 0.000188565 -0.000103507 0.000042009 10 1 -0.000003578 0.000011671 0.000020600 11 6 -0.000046718 0.000054860 0.000129134 12 1 -0.000064091 -0.000021211 -0.000055869 13 1 0.000038215 0.000011640 0.000008169 14 6 -0.000066009 0.000021735 -0.000177233 15 1 0.000018924 0.000034385 0.000057651 16 1 0.000019117 0.000049659 0.000024806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226548 RMS 0.000074129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000331533 RMS 0.000065071 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 4 5 6 7 DE= -7.24D-06 DEPred=-9.40D-06 R= 7.69D-01 SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4304D-01 Trust test= 7.69D-01 RLast= 4.77D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00298 0.01275 0.01647 Eigenvalues --- 0.02673 0.02713 0.02901 0.03173 0.04182 Eigenvalues --- 0.04560 0.05365 0.05489 0.09020 0.09405 Eigenvalues --- 0.12624 0.13007 0.14600 0.15781 0.16000 Eigenvalues --- 0.16001 0.16027 0.16057 0.20700 0.21525 Eigenvalues --- 0.21992 0.22602 0.27951 0.28651 0.33742 Eigenvalues --- 0.36730 0.37156 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37294 0.37396 0.37526 Eigenvalues --- 0.53939 0.62660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22162799D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172746 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R2 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R3 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R4 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R5 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R6 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R7 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R8 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R9 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R10 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 R11 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R12 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 R13 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 R14 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R15 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 A1 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A2 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A3 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A4 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A5 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A6 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A7 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A8 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A9 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A10 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A11 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A12 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A13 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A14 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A15 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A16 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A17 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A18 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 A19 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A20 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A21 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 A22 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A23 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A24 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 D1 3.07139 0.00000 -0.00186 0.00100 -0.00085 3.07054 D2 -1.16824 -0.00001 -0.00204 0.00113 -0.00091 -1.16915 D3 0.95609 -0.00003 -0.00239 0.00124 -0.00116 0.95493 D4 -1.16441 0.00000 -0.00186 0.00107 -0.00079 -1.16520 D5 0.87914 -0.00001 -0.00204 0.00120 -0.00085 0.87829 D6 3.00347 -0.00003 -0.00240 0.00130 -0.00109 3.00237 D7 0.93542 0.00003 -0.00126 0.00081 -0.00045 0.93497 D8 2.97897 0.00002 -0.00144 0.00094 -0.00050 2.97846 D9 -1.17989 0.00000 -0.00180 0.00105 -0.00075 -1.18064 D10 3.06870 0.00002 -0.00071 -0.00047 -0.00118 3.06752 D11 -0.07976 0.00005 -0.00020 0.00064 0.00043 -0.07932 D12 1.00432 -0.00004 -0.00139 -0.00018 -0.00157 1.00275 D13 -2.14414 -0.00001 -0.00088 0.00092 0.00004 -2.14409 D14 -1.08925 -0.00004 -0.00173 -0.00009 -0.00182 -1.09108 D15 2.04547 -0.00001 -0.00122 0.00101 -0.00021 2.04526 D16 1.01848 0.00002 -0.00130 0.00018 -0.00112 1.01736 D17 -2.10518 -0.00003 -0.00236 -0.00087 -0.00323 -2.10841 D18 -1.08612 0.00005 -0.00118 0.00005 -0.00113 -1.08725 D19 2.07340 0.00000 -0.00223 -0.00101 -0.00324 2.07015 D20 3.13856 -0.00002 -0.00196 0.00057 -0.00139 3.13718 D21 0.01490 -0.00006 -0.00301 -0.00049 -0.00350 0.01140 D22 3.12998 0.00008 0.00119 0.00112 0.00231 3.13229 D23 -0.01135 -0.00003 0.00047 -0.00091 -0.00044 -0.01179 D24 0.00705 0.00003 0.00008 0.00003 0.00011 0.00716 D25 -3.13429 -0.00007 -0.00064 -0.00200 -0.00264 -3.13692 D26 -3.13681 -0.00009 -0.00146 -0.00091 -0.00237 -3.13918 D27 0.00741 -0.00005 -0.00102 -0.00060 -0.00161 0.00580 D28 -0.00236 -0.00006 -0.00093 0.00024 -0.00069 -0.00306 D29 -3.14133 -0.00002 -0.00049 0.00055 0.00007 -3.14126 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006759 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948224 -0.144108 0.848946 2 1 0 -1.780466 -1.189026 0.616003 3 1 0 -3.017472 0.001738 0.976790 4 6 0 -1.241475 0.200168 2.188729 5 1 0 -1.353805 1.264942 2.377237 6 1 0 -1.731240 -0.328611 2.998883 7 6 0 0.223067 -0.159510 2.157371 8 1 0 0.799820 0.312221 1.382379 9 6 0 -1.463343 0.728700 -0.282807 10 1 0 -1.656203 1.782193 -0.166898 11 6 0 -0.838424 0.294953 -1.357226 12 1 0 -0.513306 0.963229 -2.131824 13 1 0 -0.628885 -0.748090 -1.507625 14 6 0 0.802534 -1.001394 2.986846 15 1 0 1.848790 -1.231876 2.919043 16 1 0 0.256712 -1.494541 3.770483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.086696 1.754501 0.000000 4 C 1.553395 2.166527 2.159244 0.000000 5 H 2.162043 3.050564 2.514900 1.087151 0.000000 6 H 2.168721 2.533941 2.419170 1.084355 1.751659 7 C 2.535096 2.729443 3.452660 1.508387 2.136335 8 H 2.836288 3.082037 3.851314 2.197644 2.556466 9 C 1.509228 2.141518 2.128468 2.537136 2.715766 10 H 2.197237 3.075145 2.516167 2.867713 2.613736 11 C 2.508312 2.642587 3.206534 3.570046 3.892648 12 H 3.488578 3.713280 4.105947 4.447434 4.596640 13 H 2.767468 2.455679 3.527026 3.864905 4.435083 14 C 3.587788 3.511124 4.431597 2.501743 3.187115 15 H 4.459355 4.298526 5.382811 3.483367 4.096861 16 H 3.901382 3.767516 4.556737 2.760172 3.485634 6 7 8 9 10 6 H 0.000000 7 C 2.134491 0.000000 8 H 3.070832 1.075075 0.000000 9 C 3.458202 3.096347 2.840459 0.000000 10 H 3.805692 3.564280 3.254708 1.077254 0.000000 11 C 4.490171 3.699418 3.192112 1.316449 2.073048 12 H 5.429214 4.494438 3.807589 2.091994 2.416164 13 H 4.658300 3.808470 3.393756 2.092226 3.042246 14 C 2.621601 1.316276 2.073622 4.337979 4.872356 15 H 3.693084 2.091194 2.417832 5.006589 5.558113 16 H 2.430373 2.094175 3.043418 4.932601 5.468016 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 H 1.074460 1.825266 0.000000 14 C 4.821227 5.638436 4.723706 0.000000 15 H 5.276249 5.992432 5.095912 1.073485 0.000000 16 H 5.540308 6.439781 5.403693 1.074803 1.824460 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 -0.659762 0.916686 0.482058 2 1 0 -0.515543 0.483497 1.464812 3 1 0 -1.010252 1.936657 0.615188 4 6 0 0.702924 0.958390 -0.262513 5 1 0 0.536285 1.326500 -1.271782 6 1 0 1.362918 1.659445 0.236242 7 6 0 1.352348 -0.401922 -0.317568 8 1 0 0.773062 -1.173356 -0.792019 9 6 0 -1.696878 0.135345 -0.287140 10 1 0 -1.956069 0.539495 -1.251484 11 6 0 -2.275307 -0.970061 0.133021 12 1 0 -3.006956 -1.486595 -0.458739 13 1 0 -2.042606 -1.402497 1.088696 14 6 0 2.537170 -0.683834 0.181738 15 1 0 2.954115 -1.671408 0.124967 16 1 0 3.142073 0.060646 0.666549 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044564 1.9308188 1.6599458 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 217.6685276448 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) = -231.692661135 A.U. after 9 cycles Convg = 0.3248D-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 0.000035489 0.000020113 0.000074022 2 1 0.000004688 0.000007205 0.000002889 3 1 -0.000008162 -0.000007588 -0.000012986 4 6 -0.000028656 -0.000025997 -0.000061010 5 1 -0.000012472 0.000006300 0.000006893 6 1 -0.000015120 0.000009294 -0.000000372 7 6 0.000003305 0.000045664 -0.000006015 8 1 -0.000000053 -0.000033318 -0.000018272 9 6 -0.000059074 0.000005198 -0.000004781 10 1 0.000019993 0.000003765 0.000016609 11 6 0.000009480 -0.000003221 -0.000026141 12 1 0.000004329 -0.000003600 -0.000001336 13 1 0.000011047 -0.000002353 0.000001649 14 6 0.000049166 0.000030341 0.000061157 15 1 -0.000005676 -0.000019900 -0.000009252 16 1 -0.000008286 -0.000031901 -0.000023051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074022 RMS 0.000025519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055479 RMS 0.000014641 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 4 5 6 7 8 DE= -8.04D-07 DEPred=-9.54D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.65D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00313 0.01282 0.01740 Eigenvalues --- 0.02664 0.02792 0.03008 0.03618 0.04238 Eigenvalues --- 0.04603 0.05357 0.05506 0.09056 0.09331 Eigenvalues --- 0.12609 0.12975 0.14593 0.15783 0.15989 Eigenvalues --- 0.16000 0.16012 0.16057 0.20664 0.21396 Eigenvalues --- 0.21995 0.22413 0.27932 0.29232 0.31016 Eigenvalues --- 0.36672 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37348 0.37516 Eigenvalues --- 0.53952 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.36335910D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70088 0.21608 0.06252 0.02268 -0.00216 Iteration 1 RMS(Cart)= 0.00089608 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R2 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R3 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R4 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R5 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R6 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R7 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R8 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R9 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R10 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R11 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 A1 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A2 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A3 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A4 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A5 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A6 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A7 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A8 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A9 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A10 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A11 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A12 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A13 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A14 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A15 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A16 2.01236 -0.00001 -0.00002 -0.00002 -0.00003 2.01233 A17 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A18 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 A19 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A20 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A21 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 A22 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A23 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A24 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 D1 3.07054 0.00000 -0.00049 -0.00050 -0.00099 3.06954 D2 -1.16915 -0.00001 -0.00052 -0.00061 -0.00112 -1.17027 D3 0.95493 0.00000 -0.00053 -0.00059 -0.00112 0.95381 D4 -1.16520 0.00000 -0.00051 -0.00047 -0.00098 -1.16618 D5 0.87829 -0.00001 -0.00053 -0.00058 -0.00111 0.87719 D6 3.00237 0.00000 -0.00055 -0.00056 -0.00110 3.00127 D7 0.93497 0.00000 -0.00044 -0.00049 -0.00093 0.93404 D8 2.97846 -0.00001 -0.00046 -0.00060 -0.00106 2.97740 D9 -1.18064 0.00000 -0.00048 -0.00058 -0.00106 -1.18170 D10 3.06752 0.00001 0.00097 -0.00017 0.00080 3.06832 D11 -0.07932 -0.00001 0.00067 -0.00040 0.00026 -0.07906 D12 1.00275 0.00002 0.00088 -0.00004 0.00084 1.00360 D13 -2.14409 0.00000 0.00058 -0.00028 0.00030 -2.14379 D14 -1.09108 0.00000 0.00084 -0.00013 0.00071 -1.09037 D15 2.04526 -0.00001 0.00054 -0.00037 0.00017 2.04544 D16 1.01736 -0.00001 -0.00119 -0.00022 -0.00141 1.01595 D17 -2.10841 0.00001 -0.00088 0.00016 -0.00072 -2.10913 D18 -1.08725 -0.00001 -0.00113 -0.00032 -0.00145 -1.08870 D19 2.07015 0.00001 -0.00082 0.00007 -0.00075 2.06940 D20 3.13718 -0.00001 -0.00129 -0.00016 -0.00145 3.13572 D21 0.01140 0.00000 -0.00098 0.00022 -0.00076 0.01064 D22 3.13229 -0.00003 -0.00033 -0.00039 -0.00072 3.13158 D23 -0.01179 0.00003 0.00029 0.00016 0.00045 -0.01134 D24 0.00716 -0.00001 -0.00001 0.00001 0.00001 0.00717 D25 -3.13692 0.00004 0.00061 0.00056 0.00118 -3.13575 D26 -3.13918 0.00001 0.00024 -0.00008 0.00016 -3.13902 D27 0.00580 0.00000 0.00015 -0.00020 -0.00005 0.00575 D28 -0.00306 0.00000 -0.00007 -0.00033 -0.00040 -0.00346 D29 -3.14126 -0.00002 -0.00017 -0.00044 -0.00061 3.14132 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003806 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947936 -0.144338 0.848877 2 1 0 -1.779503 -1.189121 0.615871 3 1 0 -3.017290 0.000790 0.976746 4 6 0 -1.241279 0.200239 2.188506 5 1 0 -1.353407 1.265121 2.376612 6 1 0 -1.731329 -0.328055 2.998801 7 6 0 0.223176 -0.159960 2.157396 8 1 0 0.799878 0.310207 1.381421 9 6 0 -1.463701 0.728835 -0.282870 10 1 0 -1.656574 1.782278 -0.166511 11 6 0 -0.838802 0.295526 -1.357503 12 1 0 -0.514026 0.964059 -2.132023 13 1 0 -0.628771 -0.747395 -1.508072 14 6 0 0.802522 -1.001128 2.987723 15 1 0 1.848562 -1.232507 2.919647 16 1 0 0.256561 -1.493562 3.771708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 H 1.086706 1.754490 0.000000 4 C 1.553288 2.166376 2.159249 0.000000 5 H 2.161947 3.050422 2.515286 1.087167 0.000000 6 H 2.168604 2.534188 2.418789 1.084353 1.751615 7 C 2.534994 2.728771 3.452592 1.508423 2.136476 8 H 2.835612 3.080139 3.851009 2.197681 2.557128 9 C 1.509227 2.141500 2.128455 2.537042 2.715255 10 H 2.197215 3.075134 2.516403 2.867302 2.612821 11 C 2.508340 2.642594 3.206462 3.570049 3.892114 12 H 3.488611 3.713293 4.105931 4.447392 4.595976 13 H 2.767505 2.455696 3.526914 3.864954 4.434647 14 C 3.588004 3.511107 4.431572 2.501830 3.187063 15 H 4.459327 4.297920 5.382601 3.483453 4.097028 16 H 3.901686 3.767963 4.556643 2.760256 3.485488 6 7 8 9 10 6 H 0.000000 7 C 2.134551 0.000000 8 H 3.070880 1.075072 0.000000 9 C 3.458035 3.096837 2.840581 0.000000 10 H 3.805035 3.564588 3.255341 1.077257 0.000000 11 C 4.490305 3.699970 3.191738 1.316469 2.073076 12 H 5.429249 4.495108 3.807644 2.092028 2.416224 13 H 4.658689 3.808746 3.392452 2.092243 3.042271 14 C 2.621746 1.316301 2.073599 4.338814 4.872750 15 H 3.693226 2.091235 2.417818 5.007400 5.558712 16 H 2.430535 2.094186 3.043394 4.933351 5.468161 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 H 1.074462 1.825255 0.000000 14 C 4.822473 5.639775 4.724950 0.000000 15 H 5.277388 5.993838 5.096784 1.073485 0.000000 16 H 5.541612 6.441099 5.405244 1.074801 1.824452 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 -0.659636 0.916354 0.482222 2 1 0 -0.515200 0.482624 1.464693 3 1 0 -1.009946 1.936311 0.616014 4 6 0 0.702767 0.958082 -0.262640 5 1 0 0.535785 1.325797 -1.272014 6 1 0 1.362661 1.659562 0.235644 7 6 0 1.352514 -0.402137 -0.317170 8 1 0 0.772748 -1.174266 -0.789894 9 6 0 -1.697131 0.135601 -0.287060 10 1 0 -1.955958 0.539903 -1.251441 11 6 0 -2.275856 -0.969783 0.132812 12 1 0 -3.007667 -1.485971 -0.459050 13 1 0 -2.043105 -1.402651 1.088281 14 6 0 2.537862 -0.683407 0.181314 15 1 0 2.954723 -1.671073 0.125536 16 1 0 3.142843 0.061503 0.665364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080028 1.9301777 1.6595835 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 217.6648829039 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) = -231.692661217 A.U. after 8 cycles Convg = 0.4981D-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 0.000010941 0.000006064 0.000024558 2 1 -0.000006535 -0.000004210 -0.000007130 3 1 -0.000000135 -0.000004121 -0.000005824 4 6 -0.000016470 -0.000000581 -0.000011767 5 1 0.000003432 -0.000001717 0.000007963 6 1 -0.000001913 0.000003592 0.000009171 7 6 0.000002652 0.000000472 -0.000013157 8 1 0.000004191 0.000008126 0.000000515 9 6 0.000002094 0.000004641 -0.000003715 10 1 -0.000006148 -0.000001249 -0.000001248 11 6 0.000007227 0.000001391 -0.000003188 12 1 0.000003483 -0.000000715 0.000001763 13 1 -0.000006058 -0.000003998 -0.000005380 14 6 0.000002455 -0.000014709 -0.000004287 15 1 -0.000000548 0.000004407 0.000003783 16 1 0.000001331 0.000002606 0.000007943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024558 RMS 0.000007017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011035 RMS 0.000004314 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 4 5 6 7 8 9 DE= -8.11D-08 DEPred=-1.12D-07 R= 7.22D-01 Trust test= 7.22D-01 RLast= 4.77D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00265 0.00330 0.01292 0.01762 Eigenvalues --- 0.02692 0.02960 0.03055 0.04090 0.04350 Eigenvalues --- 0.04583 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12632 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21424 Eigenvalues --- 0.21962 0.22274 0.27556 0.29051 0.30870 Eigenvalues --- 0.36638 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37309 0.37341 0.37554 Eigenvalues --- 0.53949 0.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.81870653D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81195 0.16498 0.02196 0.00025 0.00085 Iteration 1 RMS(Cart)= 0.00029735 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R2 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R3 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R4 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R5 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R6 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R7 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R8 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R9 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R10 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R11 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A2 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A3 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A4 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A5 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A6 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A7 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A8 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A9 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A10 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A11 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A12 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A13 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A14 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A15 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A16 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A17 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A18 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A19 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A20 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A21 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 A22 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A23 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A24 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 D1 3.06954 0.00000 0.00020 0.00011 0.00032 3.06986 D2 -1.17027 0.00000 0.00023 0.00005 0.00028 -1.16999 D3 0.95381 0.00000 0.00023 0.00012 0.00035 0.95416 D4 -1.16618 0.00000 0.00020 0.00010 0.00030 -1.16588 D5 0.87719 0.00000 0.00023 0.00004 0.00027 0.87746 D6 3.00127 0.00000 0.00023 0.00011 0.00034 3.00161 D7 0.93404 0.00000 0.00019 0.00014 0.00032 0.93436 D8 2.97740 0.00000 0.00021 0.00008 0.00029 2.97770 D9 -1.18170 0.00000 0.00022 0.00014 0.00036 -1.18134 D10 3.06832 0.00000 -0.00011 0.00030 0.00019 3.06852 D11 -0.07906 0.00000 -0.00005 0.00024 0.00019 -0.07887 D12 1.00360 0.00000 -0.00011 0.00041 0.00030 1.00390 D13 -2.14379 0.00001 -0.00005 0.00035 0.00029 -2.14349 D14 -1.09037 0.00000 -0.00008 0.00033 0.00024 -1.09012 D15 2.04544 0.00000 -0.00003 0.00026 0.00024 2.04567 D16 1.01595 0.00000 0.00025 -0.00016 0.00009 1.01604 D17 -2.10913 0.00000 0.00017 -0.00029 -0.00011 -2.10925 D18 -1.08870 0.00000 0.00026 -0.00018 0.00008 -1.08862 D19 2.06940 -0.00001 0.00018 -0.00031 -0.00012 2.06928 D20 3.13572 0.00001 0.00027 -0.00009 0.00017 3.13590 D21 0.01064 0.00000 0.00019 -0.00022 -0.00003 0.01061 D22 3.13158 0.00001 0.00008 0.00014 0.00022 3.13179 D23 -0.01134 0.00000 -0.00008 0.00010 0.00002 -0.01132 D24 0.00717 0.00000 0.00000 0.00001 0.00000 0.00718 D25 -3.13575 -0.00001 -0.00016 -0.00003 -0.00019 -3.13594 D26 -3.13902 0.00000 0.00003 0.00006 0.00009 -3.13893 D27 0.00575 0.00001 0.00004 0.00014 0.00018 0.00593 D28 -0.00346 0.00000 0.00009 0.00000 0.00008 -0.00337 D29 3.14132 0.00001 0.00010 0.00007 0.00018 3.14149 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-8.759526D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5092 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8796 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.185 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2859 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4556 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.0685 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.8651 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6383 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.317 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.7724 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5361 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7305 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7446 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5469 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.5336 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.9128 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.2978 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.0298 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6716 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.844 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7802 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3756 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.777 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2624 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 175.872 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -67.0516 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 54.6493 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -66.8172 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 50.2592 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 171.9601 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 53.5163 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 170.5927 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -67.7064 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 175.802 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -4.5298 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 57.5018 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -122.83 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -62.4734 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 117.1948 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 58.2096 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -120.8444 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -62.3782 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 118.5679 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 179.6637 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 0.6098 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 179.4262 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -0.6497 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 0.4109 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -179.665 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.8528 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 0.3294 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.1981 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.9841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947936 -0.144338 0.848877 2 1 0 -1.779503 -1.189121 0.615871 3 1 0 -3.017290 0.000790 0.976746 4 6 0 -1.241279 0.200239 2.188506 5 1 0 -1.353407 1.265121 2.376612 6 1 0 -1.731329 -0.328055 2.998801 7 6 0 0.223176 -0.159960 2.157396 8 1 0 0.799878 0.310207 1.381421 9 6 0 -1.463701 0.728835 -0.282870 10 1 0 -1.656574 1.782278 -0.166511 11 6 0 -0.838802 0.295526 -1.357503 12 1 0 -0.514026 0.964059 -2.132023 13 1 0 -0.628771 -0.747395 -1.508072 14 6 0 0.802522 -1.001128 2.987723 15 1 0 1.848562 -1.232507 2.919647 16 1 0 0.256561 -1.493562 3.771708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 H 1.086706 1.754490 0.000000 4 C 1.553288 2.166376 2.159249 0.000000 5 H 2.161947 3.050422 2.515286 1.087167 0.000000 6 H 2.168604 2.534188 2.418789 1.084353 1.751615 7 C 2.534994 2.728771 3.452592 1.508423 2.136476 8 H 2.835612 3.080139 3.851009 2.197681 2.557128 9 C 1.509227 2.141500 2.128455 2.537042 2.715255 10 H 2.197215 3.075134 2.516403 2.867302 2.612821 11 C 2.508340 2.642594 3.206462 3.570049 3.892114 12 H 3.488611 3.713293 4.105931 4.447392 4.595976 13 H 2.767505 2.455696 3.526914 3.864954 4.434647 14 C 3.588004 3.511107 4.431572 2.501830 3.187063 15 H 4.459327 4.297920 5.382601 3.483453 4.097028 16 H 3.901686 3.767963 4.556643 2.760256 3.485488 6 7 8 9 10 6 H 0.000000 7 C 2.134551 0.000000 8 H 3.070880 1.075072 0.000000 9 C 3.458035 3.096837 2.840581 0.000000 10 H 3.805035 3.564588 3.255341 1.077257 0.000000 11 C 4.490305 3.699970 3.191738 1.316469 2.073076 12 H 5.429249 4.495108 3.807644 2.092028 2.416224 13 H 4.658689 3.808746 3.392452 2.092243 3.042271 14 C 2.621746 1.316301 2.073599 4.338814 4.872750 15 H 3.693226 2.091235 2.417818 5.007400 5.558712 16 H 2.430535 2.094186 3.043394 4.933351 5.468161 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 H 1.074462 1.825255 0.000000 14 C 4.822473 5.639775 4.724950 0.000000 15 H 5.277388 5.993838 5.096784 1.073485 0.000000 16 H 5.541612 6.441099 5.405244 1.074801 1.824452 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 -0.659636 0.916354 0.482222 2 1 0 -0.515200 0.482624 1.464693 3 1 0 -1.009946 1.936311 0.616014 4 6 0 0.702767 0.958082 -0.262640 5 1 0 0.535785 1.325797 -1.272014 6 1 0 1.362661 1.659562 0.235644 7 6 0 1.352514 -0.402137 -0.317170 8 1 0 0.772748 -1.174266 -0.789894 9 6 0 -1.697131 0.135601 -0.287060 10 1 0 -1.955958 0.539903 -1.251441 11 6 0 -2.275856 -0.969783 0.132812 12 1 0 -3.007667 -1.485971 -0.459050 13 1 0 -2.043105 -1.402651 1.088281 14 6 0 2.537862 -0.683407 0.181314 15 1 0 2.954723 -1.671073 0.125536 16 1 0 3.142843 0.061503 0.665364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080028 1.9301777 1.6595835 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455974 0.388730 0.386857 0.248858 -0.048720 -0.037512 2 H 0.388730 0.489408 -0.021915 -0.041349 0.003158 -0.000743 3 H 0.386857 -0.021915 0.503813 -0.044837 -0.000456 -0.002193 4 C 0.248858 -0.041349 -0.044837 5.462640 0.383744 0.393966 5 H -0.048720 0.003158 -0.000456 0.383744 0.514251 -0.023279 6 H -0.037512 -0.000743 -0.002193 0.393966 -0.023279 0.491675 7 C -0.090468 -0.000314 0.004085 0.265652 -0.048365 -0.050614 8 H -0.001727 0.000339 0.000020 -0.039533 -0.000048 0.002173 9 C 0.270155 -0.048850 -0.048691 -0.091485 -0.001455 0.003526 10 H -0.040629 0.002209 -0.000655 0.000038 0.001979 -0.000037 11 C -0.078906 0.001849 0.001061 0.000615 0.000181 -0.000048 12 H 0.002579 0.000054 -0.000063 -0.000071 0.000000 0.000001 13 H -0.001786 0.002247 0.000055 0.000001 0.000006 0.000000 14 C 0.000539 0.000863 -0.000026 -0.080365 0.000665 0.001973 15 H -0.000070 -0.000011 0.000001 0.002671 -0.000066 0.000058 16 H 0.000012 0.000046 -0.000001 -0.001840 0.000083 0.002396 7 8 9 10 11 12 1 C -0.090468 -0.001727 0.270155 -0.040629 -0.078906 0.002579 2 H -0.000314 0.000339 -0.048850 0.002209 0.001849 0.000054 3 H 0.004085 0.000020 -0.048691 -0.000655 0.001061 -0.000063 4 C 0.265652 -0.039533 -0.091485 0.000038 0.000615 -0.000071 5 H -0.048365 -0.000048 -0.001455 0.001979 0.000181 0.000000 6 H -0.050614 0.002173 0.003526 -0.000037 -0.000048 0.000001 7 C 5.290726 0.394985 -0.000164 0.000154 0.000109 0.000002 8 H 0.394985 0.441876 0.004260 0.000078 0.001675 0.000035 9 C -0.000164 0.004260 5.288902 0.397758 0.541970 -0.051578 10 H 0.000154 0.000078 0.397758 0.460400 -0.041058 -0.002096 11 C 0.000109 0.001675 0.541970 -0.041058 5.195661 0.395995 12 H 0.000002 0.000035 -0.051578 -0.002096 0.395995 0.466342 13 H 0.000067 0.000050 -0.054380 0.002299 0.399409 -0.021369 14 C 0.544567 -0.038969 0.000198 0.000000 0.000054 0.000000 15 H -0.051774 -0.001941 0.000001 0.000000 0.000000 0.000000 16 H -0.054822 0.002189 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.001786 0.000539 -0.000070 0.000012 2 H 0.002247 0.000863 -0.000011 0.000046 3 H 0.000055 -0.000026 0.000001 -0.000001 4 C 0.000001 -0.080365 0.002671 -0.001840 5 H 0.000006 0.000665 -0.000066 0.000083 6 H 0.000000 0.001973 0.000058 0.002396 7 C 0.000067 0.544567 -0.051774 -0.054822 8 H 0.000050 -0.038969 -0.001941 0.002189 9 C -0.054380 0.000198 0.000001 -0.000001 10 H 0.002299 0.000000 0.000000 0.000000 11 C 0.399409 0.000054 0.000000 0.000000 12 H -0.021369 0.000000 0.000000 0.000000 13 H 0.464953 0.000004 0.000000 0.000000 14 C 0.000004 5.195735 0.396779 0.399799 15 H 0.000000 0.396779 0.467841 -0.021971 16 H 0.000000 0.399799 -0.021971 0.472545 Mulliken atomic charges: 1 1 C -0.453886 2 H 0.224278 3 H 0.222947 4 C -0.458705 5 H 0.218323 6 H 0.218662 7 C -0.203826 8 H 0.234537 9 C -0.210166 10 H 0.219561 11 C -0.418568 12 H 0.210168 13 H 0.208445 14 C -0.421817 15 H 0.208481 16 H 0.201566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006662 4 C -0.021720 7 C 0.030711 9 C 0.009396 11 C 0.000045 14 C -0.011770 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= 0.8896 XZ= 2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4654 ZZ= -0.3180 XY= 0.8896 XZ= 2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7480 YYY= -0.4744 ZZZ= -0.0851 XYY= 0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= -4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= 1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8361 YYYY= -212.8843 ZZZZ= -90.0042 XXXY= 11.2196 XXXZ= 30.3016 YYYX= -2.8065 YYYZ= 1.4200 ZZZX= 2.5824 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= -0.0195 ZZXY= 3.3512 N-N= 2.176648829039D+02 E-N=-9.735466090704D+02 KE= 2.312811560770D+02 1|1|UNPC-CHWS-104|FOpt|RHF|3-21G|C6H10|SL2810|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.9479361782,-0.1 443381307,0.8488768878|H,-1.7795031412,-1.1891213381,0.6158713887|H,-3 .0172896133,0.0007899673,0.9767462213|C,-1.2412794351,0.2002385292,2.1 885062647|H,-1.3534074717,1.2651210932,2.3766122972|H,-1.7313290193,-0 .3280553437,2.9988009017|C,0.2231758468,-0.1599602271,2.1573955277|H,0 .7998778566,0.3102071062,1.3814210167|C,-1.4637005444,0.7288347692,-0. 2828695837|H,-1.6565744014,1.7822780179,-0.166510584|C,-0.8388021498,0 .2955264692,-1.357502825|H,-0.5140256206,0.9640589807,-2.13202332|H,-0 .6287714504,-0.7473950397,-1.5080719807|C,0.8025220567,-1.0011277012,2 .9877229476|H,1.8485616077,-1.2325068632,2.9196472415|H,0.2565610476,- 1.4935619593,3.7717083184||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6926612|RMSD=4.981e-009|RMSF=7.017e-006|Dipole=-0.121547,0.0563222,0.0 009575|Quadrupole=-0.1706358,0.5365559,-0.3659202,-0.4998053,-1.609766 6,-0.902597|PG=C01 [X(C6H10)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:18:32 2012.