Entering Link 1 = C:\G09W\l1.exe PID= 4188. 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 04-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\1_5_hexadiene\1_5_hexadiene_HF_3_21G_opt.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; --------------------------------------- 1-5 hexadiene HF app 3-21G optimisation --------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.93175 1.34339 -4.70884 H 1.30499 0.60921 -5.39191 H 1.36186 2.32292 -4.68859 C -0.70476 -0.37718 -3.8985 C -2.20076 -0.27379 -4.24905 H -0.20582 -0.97062 -4.63592 H -0.59438 -0.83512 -2.93777 H -2.70287 0.30522 -3.50237 H -2.31187 0.19977 -5.2021 C -2.8142 -1.68532 -4.3026 C -3.37577 -2.13701 -5.45029 H -2.79704 -2.30944 -3.43364 H -3.39293 -1.5129 -6.31925 H -3.80199 -3.11775 -5.48749 C -0.08573 1.03262 -3.86935 H -0.45897 1.76679 -3.18628 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(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 179.01 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -60.99 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 59.01 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 59.01 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 179.01 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -60.99 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -60.99 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 59.01 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 179.01 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -119.84 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 60.16 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 0.16 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -179.84 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 120.16 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -59.84 estimate D2E/DX2 ! ! D20 D(4,5,10,11) -119.84 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 60.16 estimate D2E/DX2 ! ! D22 D(8,5,10,11) 120.16 estimate D2E/DX2 ! ! D23 D(8,5,10,12) -59.84 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 0.16 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -179.84 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931748 1.343386 -4.708839 2 1 0 1.304988 0.609213 -5.391907 3 1 0 1.361857 2.322924 -4.688586 4 6 0 -0.704763 -0.377185 -3.898501 5 6 0 -2.200765 -0.273791 -4.249054 6 1 0 -0.205824 -0.970624 -4.635922 7 1 0 -0.594381 -0.835121 -2.937767 8 1 0 -2.702871 0.305224 -3.502374 9 1 0 -2.311868 0.199772 -5.202099 10 6 0 -2.814204 -1.685324 -4.302597 11 6 0 -3.375770 -2.137009 -5.450287 12 1 0 -2.797041 -2.309436 -3.433638 13 1 0 -3.392931 -1.512898 -6.319246 14 1 0 -3.801991 -3.117749 -5.487488 15 6 0 -0.085727 1.032618 -3.869353 16 1 0 -0.458965 1.766790 -3.186283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 3.555179 3.791584 4.430394 1.540000 0.000000 6 H 2.579540 2.312996 3.647994 1.070000 2.148263 7 H 3.195568 3.422938 4.106761 1.070000 2.148263 8 H 3.967844 4.441360 4.690440 2.148263 1.070000 9 H 3.474507 3.644903 4.274076 2.148263 1.070000 10 C 4.834281 4.839343 5.801253 2.514809 1.540000 11 C 5.587271 5.427213 6.551053 3.555179 2.509019 12 H 5.373370 5.401849 6.350598 2.885710 2.272510 13 H 5.427210 5.237724 6.323021 3.791583 2.691159 14 H 6.551053 6.323023 7.543507 4.430394 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 2.885710 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 3.024560 2.462701 0.000000 9 H 2.475037 3.024560 1.747303 0.000000 10 C 2.724987 2.741025 2.148263 2.148263 0.000000 11 C 3.474507 3.967844 3.195568 2.579540 1.355200 12 H 3.154728 2.696517 2.617258 3.107889 1.070000 13 H 3.644900 4.441358 3.422940 2.312996 2.105120 14 H 4.274076 4.690440 4.106761 3.647994 2.105120 15 C 2.148263 2.148263 2.741025 2.724987 3.875500 16 H 3.107889 2.617258 2.696517 3.154728 4.325552 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 4.834281 4.325552 4.839342 5.801253 0.000000 16 H 5.373370 4.705678 5.401849 6.350598 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793220 0.670777 0.048156 2 1 0 -2.521599 1.468851 0.707095 3 1 0 -3.746198 0.679492 -0.438318 4 6 0 -0.558679 -0.363601 0.529885 5 6 0 0.558679 -0.363601 -0.529885 6 1 0 -0.465169 0.505661 1.146765 7 1 0 -0.475557 -1.241577 1.135813 8 1 0 0.475557 -1.241578 -1.135812 9 1 0 0.465169 0.505659 -1.146765 10 6 0 1.930255 -0.351058 0.170274 11 6 0 2.793220 0.670777 -0.048157 12 1 0 2.201877 -1.149132 0.829211 13 1 0 2.521597 1.468853 -0.707092 14 1 0 3.746198 0.679492 0.438317 15 6 0 -1.930255 -0.351058 -0.170274 16 1 0 -2.201877 -1.149133 -0.829210 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4839856 1.4379717 1.3867856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3751916095 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) = -231.684320286 A.U. after 11 cycles Convg = 0.8042D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.17785 -11.17763 -11.16588 -11.16568 -11.16052 Alpha occ. eigenvalues -- -11.16052 -1.09392 -1.04173 -0.97003 -0.85821 Alpha occ. eigenvalues -- -0.76579 -0.75697 -0.65932 -0.63232 -0.59891 Alpha occ. eigenvalues -- -0.58723 -0.55001 -0.51213 -0.51187 -0.49514 Alpha occ. eigenvalues -- -0.45953 -0.36344 -0.34392 Alpha virt. eigenvalues -- 0.17753 0.18810 0.28421 0.29779 0.30253 Alpha virt. eigenvalues -- 0.30805 0.33158 0.35945 0.36865 0.37106 Alpha virt. eigenvalues -- 0.38916 0.38997 0.43983 0.49572 0.51472 Alpha virt. eigenvalues -- 0.58158 0.58545 0.87210 0.90329 0.95137 Alpha virt. eigenvalues -- 0.96329 0.97282 0.99395 0.99424 1.02492 Alpha virt. eigenvalues -- 1.08011 1.09844 1.10223 1.10440 1.12539 Alpha virt. eigenvalues -- 1.16554 1.19523 1.29513 1.32383 1.35358 Alpha virt. eigenvalues -- 1.37787 1.39214 1.39361 1.40745 1.41628 Alpha virt. eigenvalues -- 1.45046 1.46904 1.62128 1.65578 1.71092 Alpha virt. eigenvalues -- 1.75361 1.79319 1.99734 2.12415 2.22031 Alpha virt. eigenvalues -- 2.51364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212010 0.399619 0.393481 -0.084218 0.001450 0.001023 2 H 0.399619 0.461770 -0.018869 -0.001927 0.000082 0.002101 3 H 0.393481 -0.018869 0.465726 0.002713 -0.000078 0.000096 4 C -0.084218 -0.001927 0.002713 5.463547 0.225343 0.390969 5 C 0.001450 0.000082 -0.000078 0.225343 5.463547 -0.044303 6 H 0.001023 0.002101 0.000096 0.390969 -0.044303 0.479750 7 H 0.000858 0.000092 -0.000063 0.384526 -0.049583 -0.021585 8 H 0.000121 0.000001 0.000001 -0.049583 0.384526 0.003194 9 H 0.000896 0.000050 -0.000009 -0.044303 0.390969 -0.000843 10 C -0.000059 -0.000004 0.000001 -0.086961 0.281266 0.000500 11 C 0.000001 0.000000 0.000000 0.001450 -0.084218 0.000896 12 H 0.000000 0.000000 0.000000 -0.000207 -0.031834 0.000235 13 H 0.000000 0.000000 0.000000 0.000082 -0.001927 0.000050 14 H 0.000000 0.000000 0.000000 -0.000078 0.002713 -0.000009 15 C 0.536531 -0.053528 -0.051583 0.281266 -0.086961 -0.044695 16 H -0.038542 0.001985 -0.001253 -0.031834 -0.000207 0.001655 7 8 9 10 11 12 1 C 0.000858 0.000121 0.000896 -0.000059 0.000001 0.000000 2 H 0.000092 0.000001 0.000050 -0.000004 0.000000 0.000000 3 H -0.000063 0.000001 -0.000009 0.000001 0.000000 0.000000 4 C 0.384526 -0.049583 -0.044303 -0.086961 0.001450 -0.000207 5 C -0.049583 0.384526 0.390969 0.281266 -0.084218 -0.031834 6 H -0.021585 0.003194 -0.000843 0.000500 0.000896 0.000235 7 H 0.506404 -0.001195 0.003194 -0.000087 0.000121 0.001206 8 H -0.001195 0.506404 -0.021585 -0.046310 0.000858 0.000030 9 H 0.003194 -0.021585 0.479750 -0.044695 0.001023 0.001655 10 C -0.000087 -0.046310 -0.044695 5.283933 0.536531 0.396733 11 C 0.000121 0.000858 0.001023 0.536531 5.212010 -0.038542 12 H 0.001206 0.000030 0.001655 0.396733 -0.038542 0.447270 13 H 0.000001 0.000092 0.002101 -0.053528 0.399619 0.001985 14 H 0.000001 -0.000063 0.000096 -0.051583 0.393481 -0.001253 15 C -0.046310 -0.000087 0.000500 0.004933 -0.000059 -0.000043 16 H 0.000030 0.001206 0.000235 -0.000043 0.000000 0.000001 13 14 15 16 1 C 0.000000 0.000000 0.536531 -0.038542 2 H 0.000000 0.000000 -0.053528 0.001985 3 H 0.000000 0.000000 -0.051583 -0.001253 4 C 0.000082 -0.000078 0.281266 -0.031834 5 C -0.001927 0.002713 -0.086961 -0.000207 6 H 0.000050 -0.000009 -0.044695 0.001655 7 H 0.000001 0.000001 -0.046310 0.000030 8 H 0.000092 -0.000063 -0.000087 0.001206 9 H 0.002101 0.000096 0.000500 0.000235 10 C -0.053528 -0.051583 0.004933 -0.000043 11 C 0.399619 0.393481 -0.000059 0.000000 12 H 0.001985 -0.001253 -0.000043 0.000001 13 H 0.461770 -0.018869 -0.000004 0.000000 14 H -0.018869 0.465726 0.000001 0.000000 15 C -0.000004 0.000001 5.283933 0.396733 16 H 0.000000 0.000000 0.396733 0.447270 Mulliken atomic charges: 1 1 C -0.423172 2 H 0.208628 3 H 0.209838 4 C -0.450786 5 C -0.450786 6 H 0.230965 7 H 0.222387 8 H 0.222387 9 H 0.230965 10 C -0.220626 11 C -0.423172 12 H 0.222765 13 H 0.208628 14 H 0.209838 15 C -0.220626 16 H 0.222765 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004705 4 C 0.002566 5 C 0.002566 10 C 0.002139 11 C -0.004705 15 C 0.002139 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 891.0668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2636 Z= 0.0000 Tot= 0.2636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6865 YY= -37.5320 ZZ= -40.0915 XY= 0.0000 XZ= 2.0881 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5831 YY= 1.5713 ZZ= -0.9882 XY= 0.0000 XZ= 2.0881 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.8365 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.4303 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8015 YYZ= 0.0000 XYZ= -5.9714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.9489 YYYY= -128.6838 ZZZZ= -96.8117 XXXY= 0.0000 XXXZ= 43.5948 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6412 ZZZY= 0.0000 XXYY= -186.6983 XXZZ= -193.5516 YYZZ= -34.1012 XXYZ= 0.0000 YYXZ= -2.0943 ZZXY= 0.0000 N-N= 2.123751916095D+02 E-N=-9.628183956706D+02 KE= 2.311164610627D+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 -0.040526867 -0.005021578 0.035474094 2 1 0.004016918 0.001795910 -0.002571786 3 1 0.003974889 0.000730456 -0.004163004 4 6 -0.002870186 0.034582627 0.002539953 5 6 0.000418749 -0.033824912 0.008145485 6 1 0.004832087 -0.005169841 -0.004667373 7 1 0.001410029 -0.006525369 0.009458508 8 1 -0.005172360 0.007688253 0.006940386 9 1 -0.002167224 0.004346159 -0.006948008 10 6 -0.020678299 0.005715383 -0.053644614 11 6 0.021258144 0.010977348 0.048514352 12 1 0.002107268 0.001296921 0.004679574 13 1 -0.002556889 -0.002247175 -0.003793110 14 1 -0.001795713 -0.001404025 -0.005335544 15 6 0.041717134 -0.012218288 -0.038057826 16 1 -0.003967679 -0.000721867 0.003428914 ------------------------------------------------------------------- Cartesian Forces: Max 0.053644614 RMS 0.017991037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042801994 RMS 0.009032423 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=-1.42812256D-02 EMin= 2.36824046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04942873 RMS(Int)= 0.00165340 Iteration 2 RMS(Cart)= 0.00228408 RMS(Int)= 0.00010562 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00010560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00181 0.00000 0.00468 0.00468 2.02669 R2 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R3 2.56096 -0.04280 0.00000 -0.07732 -0.07732 2.48364 R4 2.91018 0.00817 0.00000 0.02728 0.02728 2.93746 R5 2.02201 0.00834 0.00000 0.02157 0.02157 2.04357 R6 2.02201 0.01143 0.00000 0.02957 0.02957 2.05158 R7 2.91018 -0.01215 0.00000 -0.04056 -0.04056 2.86962 R8 2.02201 0.01143 0.00000 0.02957 0.02957 2.05158 R9 2.02201 0.00834 0.00000 0.02157 0.02157 2.04357 R10 2.91018 -0.01215 0.00000 -0.04056 -0.04056 2.86962 R11 2.56096 -0.04280 0.00000 -0.07732 -0.07732 2.48364 R12 2.02201 0.00308 0.00000 0.00796 0.00796 2.02997 R13 2.02201 0.00181 0.00000 0.00468 0.00468 2.02669 R14 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R15 2.02201 0.00308 0.00000 0.00796 0.00796 2.02997 A1 2.09440 -0.00681 0.00000 -0.03908 -0.03908 2.05531 A2 2.09440 0.00280 0.00000 0.01605 0.01605 2.11044 A3 2.09440 0.00401 0.00000 0.02303 0.02303 2.11743 A4 1.91063 -0.00150 0.00000 -0.00404 -0.00408 1.90655 A5 1.91063 -0.00220 0.00000 -0.00684 -0.00706 1.90357 A6 1.91063 0.00790 0.00000 0.03907 0.03893 1.94956 A7 1.91063 0.00012 0.00000 -0.01708 -0.01720 1.89343 A8 1.91063 -0.00268 0.00000 -0.01069 -0.01079 1.89984 A9 1.91063 -0.00163 0.00000 -0.00042 -0.00057 1.91007 A10 1.91063 -0.00220 0.00000 -0.00684 -0.00706 1.90357 A11 1.91063 -0.00150 0.00000 -0.00404 -0.00408 1.90655 A12 1.91063 0.00790 0.00000 0.03907 0.03893 1.94956 A13 1.91063 0.00012 0.00000 -0.01708 -0.01720 1.89343 A14 1.91063 -0.00163 0.00000 -0.00042 -0.00057 1.91006 A15 1.91063 -0.00268 0.00000 -0.01069 -0.01079 1.89984 A16 2.09440 0.01507 0.00000 0.06432 0.06424 2.15864 A17 2.09440 -0.01189 0.00000 -0.05714 -0.05721 2.03719 A18 2.09440 -0.00318 0.00000 -0.00718 -0.00725 2.08714 A19 2.09440 0.00280 0.00000 0.01605 0.01605 2.11044 A20 2.09440 0.00401 0.00000 0.02303 0.02303 2.11743 A21 2.09440 -0.00681 0.00000 -0.03908 -0.03908 2.05531 A22 2.09440 0.01507 0.00000 0.06432 0.06424 2.15864 A23 2.09440 -0.00318 0.00000 -0.00718 -0.00725 2.08714 A24 2.09440 -0.01189 0.00000 -0.05714 -0.05721 2.03719 D1 0.00000 -0.00060 0.00000 -0.01856 -0.01874 -0.01875 D2 3.14159 0.00001 0.00000 0.00419 0.00437 -3.13722 D3 3.14159 -0.00070 0.00000 -0.02118 -0.02136 3.12023 D4 0.00000 -0.00010 0.00000 0.00157 0.00176 0.00176 D5 3.12431 0.00040 0.00000 0.01044 0.01042 3.13474 D6 -1.06448 -0.00172 0.00000 -0.01714 -0.01716 -1.08163 D7 1.02992 -0.00109 0.00000 -0.00878 -0.00877 1.02115 D8 1.02992 0.00252 0.00000 0.03802 0.03800 1.06792 D9 3.12431 0.00040 0.00000 0.01044 0.01042 3.13474 D10 -1.06448 0.00103 0.00000 0.01880 0.01881 -1.04567 D11 -1.06448 0.00103 0.00000 0.01880 0.01881 -1.04567 D12 1.02992 -0.00109 0.00000 -0.00878 -0.00877 1.02115 D13 3.12431 -0.00046 0.00000 -0.00043 -0.00039 3.12392 D14 -2.09160 0.00048 0.00000 0.02698 0.02694 -2.06467 D15 1.04999 -0.00013 0.00000 0.00422 0.00443 1.05442 D16 0.00279 0.00182 0.00000 0.03940 0.03924 0.04203 D17 -3.13880 0.00122 0.00000 0.01665 0.01673 -3.12207 D18 2.09719 -0.00066 0.00000 0.01169 0.01152 2.10870 D19 -1.04441 -0.00127 0.00000 -0.01107 -0.01099 -1.05540 D20 -2.09160 0.00048 0.00000 0.02698 0.02694 -2.06467 D21 1.04999 -0.00013 0.00000 0.00422 0.00443 1.05442 D22 2.09719 -0.00066 0.00000 0.01168 0.01151 2.10870 D23 -1.04441 -0.00127 0.00000 -0.01107 -0.01099 -1.05540 D24 0.00279 0.00182 0.00000 0.03940 0.03924 0.04203 D25 -3.13880 0.00122 0.00000 0.01665 0.01673 -3.12207 D26 0.00000 -0.00060 0.00000 -0.01857 -0.01875 -0.01875 D27 3.14159 -0.00070 0.00000 -0.02118 -0.02136 3.12023 D28 -3.14159 0.00001 0.00000 0.00419 0.00437 -3.13722 D29 0.00000 -0.00010 0.00000 0.00158 0.00176 0.00176 Item Value Threshold Converged? Maximum Force 0.042802 0.000450 NO RMS Force 0.009032 0.000300 NO Maximum Displacement 0.146865 0.001800 NO RMS Displacement 0.049850 0.001200 NO Predicted change in Energy=-7.517202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936821 1.366628 -4.676504 2 1 0 1.343941 0.685629 -5.398103 3 1 0 1.354878 2.353707 -4.629386 4 6 0 -0.692067 -0.371317 -3.919421 5 6 0 -2.203301 -0.282799 -4.272415 6 1 0 -0.187731 -0.975519 -4.661067 7 1 0 -0.581410 -0.850741 -2.951673 8 1 0 -2.708037 0.318431 -3.522487 9 1 0 -2.317098 0.200690 -5.233009 10 6 0 -2.846646 -1.656880 -4.335394 11 6 0 -3.395080 -2.155851 -5.420563 12 1 0 -2.822121 -2.243412 -3.435776 13 1 0 -3.427673 -1.590615 -6.331418 14 1 0 -3.822336 -3.140087 -5.427588 15 6 0 -0.043160 1.001044 -3.880684 16 1 0 -0.437485 1.701879 -3.168454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072479 0.000000 3 H 1.072995 1.836717 0.000000 4 C 2.499381 2.729279 3.481349 0.000000 5 C 3.569911 3.845510 4.442885 1.554435 0.000000 6 H 2.598174 2.376689 3.669386 1.081412 2.166433 7 H 3.193242 3.471661 4.102734 1.085647 2.167359 8 H 3.964274 4.480100 4.677057 2.167359 1.085647 9 H 3.501014 3.696705 4.299215 2.166433 1.081412 10 C 4.855160 4.917084 5.815844 2.543209 1.518538 11 C 5.632659 5.525652 6.597286 3.569911 2.499381 12 H 5.357373 5.457663 6.324993 2.876766 2.219663 13 H 5.525652 5.368488 6.428638 3.845511 2.729279 14 H 6.597286 6.428639 7.590945 4.442886 3.481349 15 C 1.314285 2.079927 2.084410 1.518538 2.543209 16 H 2.067687 3.029452 2.402451 2.219663 2.876766 6 7 8 9 10 6 H 0.000000 7 H 1.758574 0.000000 8 H 3.053296 2.493057 0.000000 9 H 2.498957 3.053296 1.758574 0.000000 10 C 2.764081 2.774137 2.140534 2.129953 0.000000 11 C 3.501015 3.964274 3.193242 2.598174 1.314285 12 H 3.170001 2.682289 2.565848 3.075505 1.074213 13 H 3.696706 4.480101 3.471661 2.376689 2.079927 14 H 4.299217 4.677057 4.102733 3.669386 2.084410 15 C 2.129953 2.140534 2.774137 2.764081 3.889840 16 H 3.075505 2.565848 2.682289 3.170000 4.295004 11 12 13 14 15 11 C 0.000000 12 H 2.067687 0.000000 13 H 1.072479 3.029452 0.000000 14 H 1.072995 2.402451 1.836717 0.000000 15 C 4.855160 4.295004 4.917084 5.815845 0.000000 16 H 5.357373 4.617712 5.457663 6.324993 1.074213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816227 0.635920 0.024025 2 1 0 -2.602732 1.475350 0.656471 3 1 0 -3.765550 0.615304 -0.475653 4 6 0 -0.572293 -0.343777 0.525878 5 6 0 0.572292 -0.343777 -0.525878 6 1 0 -0.478982 0.531538 1.154025 7 1 0 -0.480086 -1.227032 1.150369 8 1 0 0.480086 -1.227030 -1.150371 9 1 0 0.478982 0.531540 -1.154024 10 6 0 1.940364 -0.331312 0.133047 11 6 0 2.816227 0.635920 -0.024025 12 1 0 2.174947 -1.160148 0.774868 13 1 0 2.602732 1.475351 -0.656469 14 1 0 3.765550 0.615302 0.475653 15 6 0 -1.940364 -0.331312 -0.133047 16 1 0 -2.174947 -1.160147 -0.774870 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1489482 1.4186976 1.3736429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0294086884 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) = -231.691987504 A.U. after 11 cycles Convg = 0.4303D-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 -0.000848032 0.001246203 0.000869249 2 1 0.002305395 0.001154500 -0.001815234 3 1 0.001782120 -0.000572172 -0.001391626 4 6 -0.000073443 0.006942229 0.000658915 5 6 -0.000433296 -0.006785608 0.001549847 6 1 -0.000295841 -0.002688210 -0.000014808 7 1 -0.000177058 -0.001277259 0.000016880 8 1 0.000191408 0.001272836 -0.000079413 9 1 0.000355530 0.002669759 -0.000245323 10 6 0.003883676 0.005096740 0.000112047 11 6 0.000348051 -0.001091651 0.001309521 12 1 0.000569106 0.000459402 0.002469252 13 1 -0.001323900 -0.001457876 -0.002462656 14 1 -0.000983341 0.000325269 -0.002089770 15 6 -0.003702540 -0.005152731 -0.000901594 16 1 -0.001597834 -0.000141431 0.002014715 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942229 RMS 0.002270520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004339571 RMS 0.001712169 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= -7.67D-03 DEPred=-7.52D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8768D-01 Trust test= 1.02D+00 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01259 Eigenvalues --- 0.02681 0.02681 0.02681 0.02690 0.04086 Eigenvalues --- 0.04095 0.05296 0.05347 0.09033 0.09048 Eigenvalues --- 0.12644 0.12655 0.14566 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16022 0.20774 0.21994 Eigenvalues --- 0.22001 0.22733 0.27669 0.28519 0.28854 Eigenvalues --- 0.36696 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37438 Eigenvalues --- 0.53930 0.61748 RFO step: Lambda=-1.14955623D-03 EMin= 2.36725607D-03 Quartic linear search produced a step of 0.05181. Iteration 1 RMS(Cart)= 0.05819823 RMS(Int)= 0.00149353 Iteration 2 RMS(Cart)= 0.00192649 RMS(Int)= 0.00004857 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00004855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02669 0.00136 0.00024 0.00391 0.00415 2.03084 R2 2.02767 0.00011 0.00029 0.00039 0.00068 2.02835 R3 2.48364 0.00434 -0.00401 0.00712 0.00311 2.48675 R4 2.93746 -0.00263 0.00141 -0.00928 -0.00787 2.92959 R5 2.04357 0.00137 0.00112 0.00420 0.00532 2.04889 R6 2.05158 0.00056 0.00153 0.00204 0.00357 2.05515 R7 2.86962 -0.00404 -0.00210 -0.01542 -0.01752 2.85210 R8 2.05158 0.00056 0.00153 0.00204 0.00357 2.05515 R9 2.04357 0.00137 0.00112 0.00420 0.00532 2.04889 R10 2.86962 -0.00404 -0.00210 -0.01542 -0.01752 2.85210 R11 2.48364 0.00434 -0.00401 0.00712 0.00311 2.48675 R12 2.02997 0.00183 0.00041 0.00527 0.00569 2.03565 R13 2.02669 0.00136 0.00024 0.00391 0.00415 2.03084 R14 2.02767 0.00011 0.00029 0.00039 0.00068 2.02835 R15 2.02997 0.00183 0.00041 0.00527 0.00569 2.03565 A1 2.05531 -0.00347 -0.00203 -0.02298 -0.02503 2.03028 A2 2.11044 0.00229 0.00083 0.01511 0.01592 2.12637 A3 2.11743 0.00118 0.00119 0.00790 0.00907 2.12650 A4 1.90655 -0.00032 -0.00021 -0.00287 -0.00313 1.90343 A5 1.90357 0.00026 -0.00037 -0.00625 -0.00665 1.89692 A6 1.94956 -0.00197 0.00202 -0.00677 -0.00477 1.94480 A7 1.89343 -0.00090 -0.00089 -0.01130 -0.01229 1.88114 A8 1.89984 0.00219 -0.00056 0.02402 0.02345 1.92329 A9 1.91007 0.00074 -0.00003 0.00296 0.00289 1.91296 A10 1.90357 0.00026 -0.00037 -0.00625 -0.00665 1.89692 A11 1.90655 -0.00032 -0.00021 -0.00287 -0.00313 1.90343 A12 1.94956 -0.00197 0.00202 -0.00677 -0.00477 1.94480 A13 1.89343 -0.00090 -0.00089 -0.01130 -0.01229 1.88114 A14 1.91006 0.00074 -0.00003 0.00296 0.00289 1.91296 A15 1.89984 0.00219 -0.00056 0.02402 0.02345 1.92329 A16 2.15864 0.00309 0.00333 0.01556 0.01882 2.17746 A17 2.03719 -0.00334 -0.00296 -0.01954 -0.02258 2.01461 A18 2.08714 0.00026 -0.00038 0.00442 0.00397 2.09111 A19 2.11044 0.00229 0.00083 0.01511 0.01592 2.12637 A20 2.11743 0.00118 0.00119 0.00790 0.00907 2.12650 A21 2.05531 -0.00347 -0.00203 -0.02298 -0.02503 2.03028 A22 2.15864 0.00309 0.00333 0.01556 0.01882 2.17746 A23 2.08714 0.00026 -0.00038 0.00442 0.00397 2.09111 A24 2.03719 -0.00334 -0.00296 -0.01954 -0.02258 2.01461 D1 -0.01875 0.00017 -0.00097 0.01366 0.01277 -0.00598 D2 -3.13722 -0.00008 0.00023 -0.00977 -0.00962 3.13634 D3 3.12023 0.00050 -0.00111 0.02613 0.02511 -3.13785 D4 0.00176 0.00025 0.00009 0.00271 0.00272 0.00447 D5 3.13474 -0.00034 0.00054 0.02937 0.02993 -3.11852 D6 -1.08163 -0.00145 -0.00089 0.01040 0.00955 -1.07208 D7 1.02115 -0.00018 -0.00045 0.03422 0.03378 1.05493 D8 1.06792 0.00078 0.00197 0.04835 0.05030 1.11822 D9 3.13474 -0.00034 0.00054 0.02937 0.02993 -3.11852 D10 -1.04567 0.00094 0.00097 0.05320 0.05415 -0.99152 D11 -1.04567 0.00094 0.00097 0.05320 0.05415 -0.99152 D12 1.02115 -0.00018 -0.00045 0.03422 0.03378 1.05493 D13 3.12392 0.00110 -0.00002 0.05805 0.05801 -3.10125 D14 -2.06467 -0.00009 0.00140 0.01830 0.01974 -2.04493 D15 1.05442 0.00020 0.00023 0.04139 0.04155 1.09597 D16 0.04203 -0.00027 0.00203 0.02642 0.02850 0.07053 D17 -3.12207 0.00002 0.00087 0.04950 0.05031 -3.07176 D18 2.10870 0.00036 0.00060 0.02856 0.02923 2.13793 D19 -1.05540 0.00065 -0.00057 0.05164 0.05104 -1.00436 D20 -2.06467 -0.00009 0.00140 0.01830 0.01974 -2.04493 D21 1.05442 0.00020 0.00023 0.04139 0.04155 1.09597 D22 2.10870 0.00036 0.00060 0.02856 0.02923 2.13793 D23 -1.05540 0.00065 -0.00057 0.05164 0.05104 -1.00436 D24 0.04203 -0.00027 0.00203 0.02642 0.02850 0.07054 D25 -3.12207 0.00002 0.00087 0.04950 0.05031 -3.07176 D26 -0.01875 0.00017 -0.00097 0.01366 0.01277 -0.00598 D27 3.12023 0.00050 -0.00111 0.02613 0.02511 -3.13785 D28 -3.13722 -0.00008 0.00023 -0.00977 -0.00962 3.13634 D29 0.00176 0.00025 0.00009 0.00271 0.00272 0.00447 Item Value Threshold Converged? Maximum Force 0.004340 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.168811 0.001800 NO RMS Displacement 0.058745 0.001200 NO Predicted change in Energy=-6.307357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930149 1.394607 -4.658575 2 1 0 1.341915 0.771397 -5.431223 3 1 0 1.359384 2.373144 -4.557009 4 6 0 -0.686871 -0.384015 -3.954322 5 6 0 -2.192448 -0.275062 -4.307467 6 1 0 -0.190486 -0.990506 -4.703535 7 1 0 -0.589255 -0.892087 -2.997728 8 1 0 -2.679722 0.353450 -3.565660 9 1 0 -2.295734 0.209925 -5.271661 10 6 0 -2.852325 -1.632181 -4.333481 11 6 0 -3.397712 -2.180955 -5.397942 12 1 0 -2.858359 -2.161631 -3.395370 13 1 0 -3.414118 -1.679947 -6.348547 14 1 0 -3.858390 -3.149773 -5.362451 15 6 0 -0.039636 0.977012 -3.873205 16 1 0 -0.424899 1.627409 -3.105766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074676 0.000000 3 H 1.073356 1.824870 0.000000 4 C 2.504840 2.762641 3.486018 0.000000 5 C 3.558327 3.853521 4.437429 1.550272 0.000000 6 H 2.635642 2.445830 3.706442 1.084228 2.162541 7 H 3.208734 3.523989 4.109779 1.087538 2.160177 8 H 3.912753 4.452928 4.623452 2.160177 1.087538 9 H 3.490798 3.684182 4.306986 2.162541 1.084228 10 C 4.855332 4.957204 5.816450 2.528017 1.509267 11 C 5.662304 5.584044 6.639047 3.558327 2.504840 12 H 5.347459 5.512681 6.301028 2.861417 2.198750 13 H 5.584044 5.428666 6.513331 3.853521 2.762641 14 H 6.639047 6.513330 7.640453 4.437429 3.486018 15 C 1.315931 2.092458 2.091418 1.509267 2.528017 16 H 2.074022 3.043377 2.417828 2.198750 2.861417 6 7 8 9 10 6 H 0.000000 7 H 1.754560 0.000000 8 H 3.049143 2.498792 0.000000 9 H 2.489151 3.049143 1.754560 0.000000 10 C 2.762983 2.730103 2.135901 2.140871 0.000000 11 C 3.490798 3.912753 3.208734 2.635642 1.315931 12 H 3.193803 2.630341 2.527162 3.075922 1.077222 13 H 3.684182 4.452927 3.523989 2.445830 2.092458 14 H 4.306986 4.623452 4.109780 3.706442 2.091418 15 C 2.140871 2.135901 2.730103 2.762983 3.864060 16 H 3.075922 2.527161 2.630342 3.193803 4.245540 11 12 13 14 15 11 C 0.000000 12 H 2.074022 0.000000 13 H 1.074676 3.043377 0.000000 14 H 1.073356 2.417828 1.824870 0.000000 15 C 4.855332 4.245540 4.957204 5.816450 0.000000 16 H 5.347459 4.512474 5.512681 6.301028 1.077222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831145 0.612831 0.006447 2 1 0 -2.650119 1.498953 0.586918 3 1 0 -3.791480 0.542354 -0.467770 4 6 0 -0.562822 -0.310043 0.532980 5 6 0 0.562822 -0.310044 -0.532980 6 1 0 -0.459994 0.571015 1.156449 7 1 0 -0.440061 -1.183385 1.169332 8 1 0 0.440061 -1.183385 -1.169331 9 1 0 0.459994 0.571014 -1.156449 10 6 0 1.929021 -0.338378 0.107788 11 6 0 2.831145 0.612831 -0.006447 12 1 0 2.146804 -1.215396 0.694147 13 1 0 2.650119 1.498953 -0.586918 14 1 0 3.791480 0.542355 0.467771 15 6 0 -1.929021 -0.338378 -0.107788 16 1 0 -2.146804 -1.215396 -0.694146 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5416375 1.4149434 1.3726874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2111996673 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) = -231.692561737 A.U. after 11 cycles Convg = 0.3517D-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 0.000262081 0.000111220 0.000084395 2 1 -0.000091530 0.000040304 0.000047817 3 1 -0.000308605 0.000208808 -0.000347308 4 6 0.000552898 0.000123632 -0.000535964 5 6 -0.000269202 -0.000211327 -0.000700800 6 1 -0.000172027 0.000042975 0.000433876 7 1 0.000275264 0.000208623 -0.000387796 8 1 -0.000086034 -0.000267099 -0.000436955 9 1 -0.000034651 0.000020908 0.000466960 10 6 -0.001011470 0.001087813 0.000804496 11 6 -0.000275907 -0.000106971 -0.000023625 12 1 0.000129653 -0.000279481 -0.000292462 13 1 0.000060387 -0.000030669 0.000087728 14 1 0.000422081 -0.000243871 -0.000147538 15 6 0.000528354 -0.000938493 0.001301494 16 1 0.000018708 0.000233628 -0.000354319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301494 RMS 0.000432611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001087448 RMS 0.000261803 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 1 2 3 DE= -5.74D-04 DEPred=-6.31D-04 R= 9.10D-01 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1248D-01 Trust test= 9.10D-01 RLast= 2.04D-01 DXMaxT set to 6.12D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01262 0.01353 Eigenvalues --- 0.02681 0.02682 0.02682 0.02781 0.04036 Eigenvalues --- 0.04086 0.05227 0.05368 0.08973 0.09110 Eigenvalues --- 0.12326 0.12628 0.14709 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16100 0.20532 0.21960 Eigenvalues --- 0.22000 0.22718 0.27444 0.28519 0.29332 Eigenvalues --- 0.37038 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37258 0.37461 Eigenvalues --- 0.53930 0.61658 RFO step: Lambda=-1.14605385D-04 EMin= 2.36691300D-03 Quartic linear search produced a step of -0.04347. Iteration 1 RMS(Cart)= 0.02123893 RMS(Int)= 0.00023512 Iteration 2 RMS(Cart)= 0.00048646 RMS(Int)= 0.00003719 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03084 -0.00009 -0.00018 0.00025 0.00007 2.03092 R2 2.02835 0.00003 -0.00003 0.00015 0.00012 2.02847 R3 2.48675 0.00014 -0.00014 0.00099 0.00086 2.48761 R4 2.92959 0.00109 0.00034 0.00256 0.00290 2.93249 R5 2.04889 -0.00040 -0.00023 -0.00048 -0.00071 2.04819 R6 2.05515 -0.00041 -0.00016 -0.00076 -0.00092 2.05423 R7 2.85210 -0.00010 0.00076 -0.00231 -0.00155 2.85055 R8 2.05515 -0.00041 -0.00016 -0.00076 -0.00092 2.05423 R9 2.04889 -0.00040 -0.00023 -0.00048 -0.00071 2.04819 R10 2.85210 -0.00010 0.00076 -0.00231 -0.00155 2.85055 R11 2.48675 0.00014 -0.00014 0.00099 0.00086 2.48761 R12 2.03565 -0.00012 -0.00025 0.00036 0.00012 2.03577 R13 2.03084 -0.00009 -0.00018 0.00025 0.00007 2.03092 R14 2.02835 0.00003 -0.00003 0.00015 0.00012 2.02847 R15 2.03565 -0.00012 -0.00025 0.00036 0.00012 2.03577 A1 2.03028 0.00001 0.00109 -0.00286 -0.00180 2.02848 A2 2.12637 -0.00008 -0.00069 0.00148 0.00076 2.12713 A3 2.12650 0.00007 -0.00039 0.00149 0.00107 2.12757 A4 1.90343 -0.00011 0.00014 -0.00019 -0.00006 1.90336 A5 1.89692 0.00023 0.00029 0.00096 0.00125 1.89817 A6 1.94480 0.00017 0.00021 0.00048 0.00068 1.94548 A7 1.88114 -0.00011 0.00053 -0.00362 -0.00308 1.87807 A8 1.92329 0.00011 -0.00102 0.00454 0.00352 1.92681 A9 1.91296 -0.00030 -0.00013 -0.00235 -0.00247 1.91049 A10 1.89692 0.00023 0.00029 0.00096 0.00125 1.89817 A11 1.90343 -0.00011 0.00014 -0.00019 -0.00006 1.90336 A12 1.94480 0.00017 0.00021 0.00048 0.00068 1.94548 A13 1.88114 -0.00011 0.00053 -0.00362 -0.00308 1.87807 A14 1.91296 -0.00030 -0.00013 -0.00235 -0.00247 1.91049 A15 1.92329 0.00011 -0.00102 0.00454 0.00352 1.92681 A16 2.17746 0.00006 -0.00082 0.00231 0.00137 2.17883 A17 2.01461 0.00025 0.00098 -0.00100 -0.00014 2.01447 A18 2.09111 -0.00031 -0.00017 -0.00133 -0.00162 2.08949 A19 2.12637 -0.00008 -0.00069 0.00148 0.00076 2.12713 A20 2.12650 0.00007 -0.00039 0.00149 0.00107 2.12757 A21 2.03028 0.00001 0.00109 -0.00286 -0.00180 2.02848 A22 2.17746 0.00006 -0.00082 0.00231 0.00137 2.17883 A23 2.09111 -0.00031 -0.00017 -0.00133 -0.00162 2.08949 A24 2.01461 0.00025 0.00098 -0.00100 -0.00014 2.01447 D1 -0.00598 -0.00018 -0.00055 -0.01321 -0.01376 -0.01974 D2 3.13634 0.00026 0.00042 0.01646 0.01687 -3.12997 D3 -3.13785 -0.00065 -0.00109 -0.02862 -0.02971 3.11563 D4 0.00447 -0.00022 -0.00012 0.00104 0.00092 0.00539 D5 -3.11852 -0.00006 -0.00130 0.01817 0.01687 -3.10165 D6 -1.07208 -0.00012 -0.00042 0.01428 0.01386 -1.05822 D7 1.05493 0.00006 -0.00147 0.02016 0.01869 1.07361 D8 1.11822 0.00000 -0.00219 0.02206 0.01988 1.13810 D9 -3.11852 -0.00006 -0.00130 0.01817 0.01687 -3.10165 D10 -0.99152 0.00012 -0.00235 0.02405 0.02170 -0.96982 D11 -0.99152 0.00012 -0.00235 0.02405 0.02170 -0.96982 D12 1.05493 0.00006 -0.00147 0.02016 0.01869 1.07361 D13 -3.10125 0.00024 -0.00252 0.02603 0.02351 -3.07774 D14 -2.04493 0.00029 -0.00086 0.03237 0.03151 -2.01341 D15 1.09597 -0.00012 -0.00181 0.00387 0.00206 1.09803 D16 0.07053 0.00035 -0.00124 0.03554 0.03430 0.10484 D17 -3.07176 -0.00007 -0.00219 0.00704 0.00485 -3.06691 D18 2.13793 0.00010 -0.00127 0.03242 0.03115 2.16908 D19 -1.00436 -0.00032 -0.00222 0.00392 0.00169 -1.00267 D20 -2.04493 0.00029 -0.00086 0.03237 0.03151 -2.01341 D21 1.09597 -0.00012 -0.00181 0.00387 0.00206 1.09803 D22 2.13793 0.00010 -0.00127 0.03242 0.03115 2.16908 D23 -1.00436 -0.00032 -0.00222 0.00392 0.00170 -1.00267 D24 0.07054 0.00035 -0.00124 0.03554 0.03430 0.10484 D25 -3.07176 -0.00007 -0.00219 0.00704 0.00485 -3.06691 D26 -0.00598 -0.00018 -0.00055 -0.01321 -0.01376 -0.01974 D27 -3.13785 -0.00065 -0.00109 -0.02862 -0.02971 3.11563 D28 3.13634 0.00026 0.00042 0.01646 0.01687 -3.12997 D29 0.00447 -0.00022 -0.00012 0.00104 0.00092 0.00539 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.050373 0.001800 NO RMS Displacement 0.021359 0.001200 NO Predicted change in Energy=-5.917709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923484 1.396723 -4.656793 2 1 0 1.320630 0.789726 -5.449788 3 1 0 1.342683 2.379803 -4.556535 4 6 0 -0.685626 -0.392366 -3.959015 5 6 0 -2.191276 -0.267458 -4.313308 6 1 0 -0.193628 -0.996030 -4.712849 7 1 0 -0.592052 -0.912218 -3.008919 8 1 0 -2.671728 0.371975 -3.577118 9 1 0 -2.288693 0.214245 -5.279336 10 6 0 -2.868815 -1.615109 -4.327102 11 6 0 -3.392548 -2.182607 -5.393179 12 1 0 -2.883416 -2.135035 -3.383702 13 1 0 -3.387461 -1.699936 -6.353395 14 1 0 -3.843763 -3.155791 -5.353890 15 6 0 -0.028080 0.961465 -3.858078 16 1 0 -0.408217 1.603401 -3.080934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074715 0.000000 3 H 1.073418 1.823934 0.000000 4 C 2.505388 2.764924 3.486544 0.000000 5 C 3.548128 3.839623 4.422219 1.551808 0.000000 6 H 2.641279 2.454584 3.712269 1.083853 2.163573 7 H 3.216139 3.537344 4.120160 1.087053 2.162097 8 H 3.891190 4.429484 4.594141 2.162097 1.087053 9 H 3.479066 3.658886 4.289403 2.163573 1.083853 10 C 4.854005 4.959345 5.809361 2.529210 1.508447 11 C 5.655263 5.572433 6.628572 3.548128 2.505388 12 H 5.346641 5.522403 6.294380 2.863243 2.197969 13 H 5.572433 5.401948 6.499788 3.839623 2.764924 14 H 6.628573 6.499789 7.627437 4.422219 3.486544 15 C 1.316385 2.093335 2.092490 1.508447 2.529210 16 H 2.073518 3.043427 2.417819 2.197969 2.863243 6 7 8 9 10 6 H 0.000000 7 H 1.751896 0.000000 8 H 3.049968 2.509394 0.000000 9 H 2.484949 3.049968 1.751896 0.000000 10 C 2.772847 2.723107 2.133031 2.142388 0.000000 11 C 3.479066 3.891190 3.216139 2.641279 1.316385 12 H 3.209193 2.624137 2.523355 3.076725 1.077284 13 H 3.658886 4.429485 3.537344 2.454584 2.093335 14 H 4.289404 4.594141 4.120160 3.712269 2.092490 15 C 2.142388 2.133031 2.723107 2.772847 3.863741 16 H 3.076725 2.523355 2.624136 3.209193 4.238666 11 12 13 14 15 11 C 0.000000 12 H 2.073518 0.000000 13 H 1.074715 3.043427 0.000000 14 H 1.073418 2.417819 1.823934 0.000000 15 C 4.854005 4.238666 4.959345 5.809362 0.000000 16 H 5.346640 4.493794 5.522403 6.294379 1.077284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827631 0.611424 -0.001272 2 1 0 -2.643539 1.512950 0.554042 3 1 0 -3.782607 0.539667 -0.486141 4 6 0 -0.558328 -0.302668 0.538792 5 6 0 0.558328 -0.302668 -0.538792 6 1 0 -0.453863 0.581708 1.156612 7 1 0 -0.424721 -1.169781 1.180625 8 1 0 0.424721 -1.169780 -1.180626 9 1 0 0.453863 0.581709 -1.156612 10 6 0 1.929888 -0.347478 0.087489 11 6 0 2.827631 0.611424 0.001272 12 1 0 2.147002 -1.232208 0.662516 13 1 0 2.643539 1.512950 -0.554041 14 1 0 3.782607 0.539666 0.486140 15 6 0 -1.929888 -0.347478 -0.087489 16 1 0 -2.147002 -1.232207 -0.662517 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5102966 1.4180357 1.3750624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2519266732 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) = -231.692578046 A.U. after 10 cycles Convg = 0.7326D-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 -0.000450039 0.000070023 -0.000271043 2 1 0.000028601 -0.000212594 0.000293753 3 1 0.000146319 -0.000113178 0.000371344 4 6 0.000671610 -0.000910893 0.000523635 5 6 -0.000803860 0.000951775 0.000053008 6 1 -0.000046059 0.000196782 0.000015926 7 1 -0.000166989 -0.000138684 -0.000048917 8 1 0.000175847 0.000135927 0.000010264 9 1 0.000028513 -0.000191358 0.000060557 10 6 0.001062767 -0.000984577 -0.000487870 11 6 0.000520588 -0.000091812 -0.000036834 12 1 -0.000527894 0.000168703 -0.000095533 13 1 -0.000146613 0.000249064 0.000220796 14 1 -0.000289329 0.000157374 0.000252186 15 6 -0.000715097 0.000877130 -0.001027827 16 1 0.000511635 -0.000163683 0.000166554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062767 RMS 0.000451113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000522529 RMS 0.000226710 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 1 2 3 4 DE= -1.63D-05 DEPred=-5.92D-05 R= 2.76D-01 Trust test= 2.76D-01 RLast= 1.12D-01 DXMaxT set to 6.12D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00243 0.01262 0.01740 Eigenvalues --- 0.02647 0.02681 0.02681 0.03578 0.04073 Eigenvalues --- 0.04433 0.05207 0.05363 0.08986 0.09150 Eigenvalues --- 0.12588 0.12637 0.14739 0.15996 0.16000 Eigenvalues --- 0.16000 0.16009 0.16077 0.20175 0.21954 Eigenvalues --- 0.22001 0.23209 0.27313 0.28519 0.29325 Eigenvalues --- 0.36983 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37399 Eigenvalues --- 0.53930 0.61464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.12725053D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58172 0.41828 Iteration 1 RMS(Cart)= 0.00579364 RMS(Int)= 0.00002855 Iteration 2 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03092 -0.00009 -0.00003 -0.00022 -0.00025 2.03067 R2 2.02847 -0.00001 -0.00005 0.00002 -0.00003 2.02844 R3 2.48761 -0.00052 -0.00036 -0.00025 -0.00061 2.48699 R4 2.93249 0.00002 -0.00121 0.00177 0.00055 2.93305 R5 2.04819 -0.00014 0.00030 -0.00073 -0.00043 2.04776 R6 2.05423 0.00001 0.00038 -0.00054 -0.00016 2.05407 R7 2.85055 0.00017 0.00065 0.00008 0.00073 2.85128 R8 2.05423 0.00001 0.00038 -0.00054 -0.00016 2.05407 R9 2.04819 -0.00014 0.00030 -0.00073 -0.00043 2.04776 R10 2.85055 0.00017 0.00065 0.00008 0.00073 2.85128 R11 2.48761 -0.00052 -0.00036 -0.00025 -0.00061 2.48699 R12 2.03577 -0.00016 -0.00005 -0.00035 -0.00040 2.03537 R13 2.03092 -0.00009 -0.00003 -0.00022 -0.00025 2.03067 R14 2.02847 -0.00001 -0.00005 0.00002 -0.00003 2.02844 R15 2.03577 -0.00016 -0.00005 -0.00035 -0.00040 2.03537 A1 2.02848 0.00027 0.00075 0.00078 0.00153 2.03001 A2 2.12713 -0.00017 -0.00032 -0.00070 -0.00102 2.12611 A3 2.12757 -0.00009 -0.00045 -0.00006 -0.00050 2.12706 A4 1.90336 0.00013 0.00003 -0.00042 -0.00039 1.90297 A5 1.89817 0.00001 -0.00052 0.00112 0.00059 1.89876 A6 1.94548 -0.00046 -0.00029 -0.00083 -0.00111 1.94437 A7 1.87807 -0.00002 0.00129 -0.00067 0.00062 1.87868 A8 1.92681 0.00000 -0.00147 0.00005 -0.00142 1.92539 A9 1.91049 0.00037 0.00103 0.00077 0.00180 1.91229 A10 1.89817 0.00001 -0.00052 0.00112 0.00059 1.89876 A11 1.90336 0.00013 0.00003 -0.00042 -0.00039 1.90297 A12 1.94548 -0.00046 -0.00029 -0.00083 -0.00111 1.94437 A13 1.87807 -0.00002 0.00129 -0.00067 0.00062 1.87868 A14 1.91049 0.00037 0.00103 0.00077 0.00180 1.91229 A15 1.92681 0.00000 -0.00147 0.00005 -0.00142 1.92539 A16 2.17883 -0.00020 -0.00057 -0.00031 -0.00086 2.17798 A17 2.01447 0.00028 0.00006 0.00153 0.00161 2.01608 A18 2.08949 -0.00006 0.00068 -0.00120 -0.00049 2.08900 A19 2.12713 -0.00017 -0.00032 -0.00070 -0.00102 2.12611 A20 2.12757 -0.00009 -0.00045 -0.00006 -0.00050 2.12706 A21 2.02848 0.00027 0.00075 0.00078 0.00153 2.03001 A22 2.17883 -0.00020 -0.00057 -0.00031 -0.00086 2.17798 A23 2.08949 -0.00006 0.00068 -0.00120 -0.00049 2.08900 A24 2.01447 0.00028 0.00006 0.00153 0.00161 2.01608 D1 -0.01974 -0.00005 0.00575 -0.00402 0.00172 -0.01801 D2 -3.12997 -0.00043 -0.00706 -0.00465 -0.01171 3.14151 D3 3.11563 0.00052 0.01243 -0.00070 0.01172 3.12735 D4 0.00539 0.00013 -0.00038 -0.00134 -0.00171 0.00368 D5 -3.10165 0.00011 -0.00706 0.00466 -0.00240 -3.10405 D6 -1.05822 0.00016 -0.00580 0.00425 -0.00155 -1.05977 D7 1.07361 -0.00006 -0.00782 0.00348 -0.00433 1.06928 D8 1.13810 0.00006 -0.00831 0.00506 -0.00325 1.13485 D9 -3.10165 0.00011 -0.00706 0.00466 -0.00240 -3.10405 D10 -0.96982 -0.00011 -0.00908 0.00389 -0.00518 -0.97500 D11 -0.96982 -0.00011 -0.00908 0.00389 -0.00518 -0.97500 D12 1.07361 -0.00006 -0.00782 0.00348 -0.00433 1.06928 D13 -3.07774 -0.00028 -0.00984 0.00272 -0.00711 -3.08486 D14 -2.01341 -0.00012 -0.01318 0.01495 0.00176 -2.01165 D15 1.09803 0.00025 -0.00086 0.01551 0.01465 1.11268 D16 0.10484 -0.00027 -0.01435 0.01389 -0.00046 0.10438 D17 -3.06691 0.00009 -0.00203 0.01446 0.01243 -3.05448 D18 2.16908 -0.00008 -0.01303 0.01357 0.00054 2.16962 D19 -1.00267 0.00029 -0.00071 0.01414 0.01343 -0.98924 D20 -2.01341 -0.00012 -0.01318 0.01495 0.00176 -2.01165 D21 1.09803 0.00025 -0.00086 0.01551 0.01465 1.11268 D22 2.16908 -0.00008 -0.01303 0.01357 0.00054 2.16962 D23 -1.00267 0.00029 -0.00071 0.01414 0.01343 -0.98924 D24 0.10484 -0.00027 -0.01435 0.01389 -0.00046 0.10438 D25 -3.06691 0.00009 -0.00203 0.01446 0.01243 -3.05448 D26 -0.01974 -0.00005 0.00575 -0.00402 0.00172 -0.01802 D27 3.11563 0.00052 0.01243 -0.00070 0.01171 3.12735 D28 -3.12997 -0.00043 -0.00706 -0.00465 -0.01170 3.14151 D29 0.00539 0.00013 -0.00039 -0.00134 -0.00171 0.00368 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.017575 0.001800 NO RMS Displacement 0.005813 0.001200 NO Predicted change in Energy=-2.361979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919112 1.396820 -4.662572 2 1 0 1.313088 0.787001 -5.454803 3 1 0 1.344839 2.376822 -4.559867 4 6 0 -0.686188 -0.391412 -3.955651 5 6 0 -2.192259 -0.267934 -4.309939 6 1 0 -0.194315 -0.995358 -4.709013 7 1 0 -0.591512 -0.909424 -3.004756 8 1 0 -2.674107 0.369749 -3.573268 9 1 0 -2.289760 0.214114 -5.275531 10 6 0 -2.866183 -1.617778 -4.327853 11 6 0 -3.386107 -2.183343 -5.396419 12 1 0 -2.892716 -2.135611 -3.383805 13 1 0 -3.378411 -1.697677 -6.354957 14 1 0 -3.844166 -3.153351 -5.358194 15 6 0 -0.030042 0.963926 -3.860247 16 1 0 -0.399780 1.604244 -3.077068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073404 1.824678 0.000000 4 C 2.504895 2.762828 3.486154 0.000000 5 C 3.546320 3.835500 4.423603 1.552101 0.000000 6 H 2.639013 2.450565 3.709829 1.083626 2.163374 7 H 3.217002 3.536678 4.119131 1.086969 2.162731 8 H 3.892644 4.428543 4.599309 2.162731 1.086969 9 H 3.474387 3.652513 4.289497 2.163374 1.083626 10 C 4.850597 4.951695 5.808904 2.528811 1.508831 11 C 5.647212 5.559566 6.623954 3.546320 2.504895 12 H 5.351948 5.524444 6.300956 2.870192 2.199223 13 H 5.559566 5.384613 6.490992 3.835500 2.762828 14 H 6.623954 6.490992 7.625347 4.423603 3.486154 15 C 1.316061 2.092346 2.091899 1.508831 2.528811 16 H 2.072758 3.042274 2.416457 2.199223 2.870193 6 7 8 9 10 6 H 0.000000 7 H 1.752040 0.000000 8 H 3.050049 2.509321 0.000000 9 H 2.484884 3.050049 1.752040 0.000000 10 C 2.769760 2.725157 2.134609 2.141538 0.000000 11 C 3.474387 3.892644 3.217002 2.639013 1.316061 12 H 3.215233 2.634911 2.522007 3.076262 1.077071 13 H 3.652513 4.428543 3.536678 2.450565 2.092346 14 H 4.289497 4.599309 4.119131 3.709829 2.091899 15 C 2.141538 2.134609 2.725157 2.769760 3.863618 16 H 3.076262 2.522007 2.634911 3.215233 4.246061 11 12 13 14 15 11 C 0.000000 12 H 2.072758 0.000000 13 H 1.074582 3.042274 0.000000 14 H 1.073404 2.416457 1.824678 0.000000 15 C 4.850597 4.246061 4.951695 5.808904 0.000000 16 H 5.351948 4.505035 5.524444 6.300956 1.077071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823605 0.615480 -0.002146 2 1 0 -2.634823 1.515750 0.553372 3 1 0 -3.782439 0.543012 -0.479201 4 6 0 -0.558374 -0.306713 0.538955 5 6 0 0.558374 -0.306713 -0.538955 6 1 0 -0.453048 0.577198 1.156897 7 1 0 -0.426202 -1.174483 1.180053 8 1 0 0.426202 -1.174483 -1.180053 9 1 0 0.453048 0.577198 -1.156897 10 6 0 1.929759 -0.346559 0.088968 11 6 0 2.823605 0.615480 0.002146 12 1 0 2.155171 -1.234724 0.655038 13 1 0 2.634823 1.515750 -0.553373 14 1 0 3.782439 0.543012 0.479201 15 6 0 -1.929759 -0.346559 -0.088968 16 1 0 -2.155171 -1.234724 -0.655038 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4526976 1.4204505 1.3764434 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2785147789 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) = -231.692601771 A.U. after 10 cycles Convg = 0.1863D-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 0.000107689 -0.000022034 -0.000037165 2 1 -0.000040457 -0.000013492 -0.000025840 3 1 -0.000036161 -0.000001790 0.000016970 4 6 0.000236320 -0.000106171 0.000116346 5 6 -0.000260009 0.000113495 -0.000013099 6 1 -0.000043813 0.000024870 -0.000062694 7 1 -0.000091404 0.000007516 -0.000020046 8 1 0.000090772 -0.000007319 0.000022802 9 1 0.000065886 -0.000031693 -0.000033514 10 6 0.000060570 -0.000062016 0.000096966 11 6 -0.000080184 0.000013533 -0.000082784 12 1 0.000015772 -0.000011633 -0.000023602 13 1 0.000048059 0.000011141 -0.000007281 14 1 0.000025258 0.000005159 0.000030566 15 6 -0.000094691 0.000072560 0.000051809 16 1 -0.000003608 0.000007874 -0.000029434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260009 RMS 0.000073978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090264 RMS 0.000037747 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 1 2 3 4 5 DE= -2.37D-05 DEPred=-2.36D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.0301D+00 1.2957D-01 Trust test= 1.00D+00 RLast= 4.32D-02 DXMaxT set to 6.12D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00243 0.01260 0.01746 Eigenvalues --- 0.02681 0.02681 0.02711 0.03831 0.04082 Eigenvalues --- 0.04393 0.05276 0.05364 0.08975 0.09025 Eigenvalues --- 0.12571 0.12629 0.14806 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16046 0.20685 0.21954 Eigenvalues --- 0.22000 0.22463 0.27490 0.28519 0.29227 Eigenvalues --- 0.36797 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37244 0.37401 Eigenvalues --- 0.53930 0.62316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.02223688D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97018 0.01074 0.01907 Iteration 1 RMS(Cart)= 0.00320234 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03067 0.00001 0.00001 0.00001 0.00001 2.03068 R2 2.02844 -0.00001 0.00000 -0.00004 -0.00004 2.02840 R3 2.48699 0.00004 0.00000 0.00007 0.00008 2.48707 R4 2.93305 0.00004 -0.00007 0.00024 0.00017 2.93321 R5 2.04776 0.00001 0.00003 -0.00004 -0.00001 2.04774 R6 2.05407 -0.00003 0.00002 -0.00013 -0.00011 2.05397 R7 2.85128 0.00001 0.00001 0.00009 0.00009 2.85137 R8 2.05407 -0.00003 0.00002 -0.00013 -0.00011 2.05397 R9 2.04776 0.00001 0.00003 -0.00004 -0.00001 2.04774 R10 2.85128 0.00001 0.00001 0.00009 0.00009 2.85137 R11 2.48699 0.00004 0.00000 0.00007 0.00008 2.48707 R12 2.03537 -0.00002 0.00001 -0.00008 -0.00007 2.03530 R13 2.03067 0.00001 0.00001 0.00001 0.00001 2.03068 R14 2.02844 -0.00001 0.00000 -0.00004 -0.00004 2.02840 R15 2.03537 -0.00002 0.00001 -0.00008 -0.00007 2.03530 A1 2.03001 0.00004 -0.00001 0.00038 0.00037 2.03038 A2 2.12611 -0.00001 0.00002 -0.00017 -0.00016 2.12595 A3 2.12706 -0.00003 -0.00001 -0.00020 -0.00020 2.12686 A4 1.90297 -0.00002 0.00001 -0.00059 -0.00058 1.90239 A5 1.89876 -0.00004 -0.00004 -0.00024 -0.00029 1.89848 A6 1.94437 -0.00007 0.00002 -0.00052 -0.00050 1.94387 A7 1.87868 0.00003 0.00004 0.00063 0.00067 1.87936 A8 1.92539 0.00002 -0.00002 -0.00015 -0.00017 1.92521 A9 1.91229 0.00008 -0.00001 0.00090 0.00089 1.91318 A10 1.89876 -0.00004 -0.00004 -0.00024 -0.00029 1.89848 A11 1.90297 -0.00002 0.00001 -0.00059 -0.00058 1.90239 A12 1.94437 -0.00007 0.00002 -0.00052 -0.00050 1.94387 A13 1.87868 0.00003 0.00004 0.00063 0.00067 1.87936 A14 1.91229 0.00008 -0.00001 0.00090 0.00089 1.91318 A15 1.92539 0.00002 -0.00002 -0.00015 -0.00017 1.92521 A16 2.17798 -0.00009 0.00000 -0.00048 -0.00048 2.17749 A17 2.01608 0.00006 -0.00005 0.00043 0.00039 2.01647 A18 2.08900 0.00003 0.00005 0.00004 0.00009 2.08909 A19 2.12611 -0.00001 0.00002 -0.00017 -0.00016 2.12595 A20 2.12706 -0.00003 -0.00001 -0.00020 -0.00020 2.12686 A21 2.03001 0.00004 -0.00001 0.00038 0.00037 2.03038 A22 2.17798 -0.00009 0.00000 -0.00048 -0.00048 2.17749 A23 2.08900 0.00003 0.00005 0.00004 0.00009 2.08909 A24 2.01608 0.00006 -0.00005 0.00043 0.00039 2.01647 D1 -0.01801 0.00003 0.00021 0.00053 0.00074 -0.01727 D2 3.14151 0.00004 0.00003 0.00123 0.00126 -3.14042 D3 3.12735 -0.00002 0.00022 -0.00078 -0.00057 3.12678 D4 0.00368 -0.00001 0.00003 -0.00009 -0.00005 0.00363 D5 -3.10405 0.00002 -0.00025 -0.00149 -0.00174 -3.10580 D6 -1.05977 0.00002 -0.00022 -0.00120 -0.00142 -1.06119 D7 1.06928 -0.00002 -0.00023 -0.00212 -0.00235 1.06693 D8 1.13485 0.00001 -0.00028 -0.00179 -0.00207 1.13278 D9 -3.10405 0.00002 -0.00025 -0.00149 -0.00174 -3.10580 D10 -0.97500 -0.00002 -0.00026 -0.00242 -0.00267 -0.97768 D11 -0.97500 -0.00002 -0.00026 -0.00242 -0.00267 -0.97768 D12 1.06928 -0.00002 -0.00023 -0.00212 -0.00235 1.06693 D13 -3.08486 -0.00005 -0.00024 -0.00305 -0.00328 -3.08814 D14 -2.01165 0.00001 -0.00065 0.00286 0.00221 -2.00945 D15 1.11268 0.00000 -0.00048 0.00219 0.00171 1.11439 D16 0.10438 -0.00004 -0.00064 0.00167 0.00103 0.10540 D17 -3.05448 -0.00006 -0.00046 0.00099 0.00053 -3.05395 D18 2.16962 0.00005 -0.00061 0.00290 0.00229 2.17191 D19 -0.98924 0.00004 -0.00043 0.00223 0.00180 -0.98744 D20 -2.01165 0.00001 -0.00065 0.00286 0.00221 -2.00945 D21 1.11268 0.00000 -0.00048 0.00219 0.00171 1.11439 D22 2.16962 0.00005 -0.00061 0.00290 0.00229 2.17191 D23 -0.98924 0.00004 -0.00043 0.00223 0.00180 -0.98744 D24 0.10438 -0.00004 -0.00064 0.00167 0.00103 0.10540 D25 -3.05448 -0.00006 -0.00046 0.00099 0.00053 -3.05395 D26 -0.01802 0.00003 0.00021 0.00053 0.00074 -0.01727 D27 3.12735 -0.00002 0.00022 -0.00078 -0.00057 3.12678 D28 3.14151 0.00004 0.00003 0.00123 0.00126 -3.14042 D29 0.00368 -0.00001 0.00003 -0.00009 -0.00005 0.00363 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009969 0.001800 NO RMS Displacement 0.003204 0.001200 NO Predicted change in Energy=-6.133464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917517 1.395292 -4.664947 2 1 0 1.308787 0.784614 -5.457866 3 1 0 1.343496 2.375376 -4.564316 4 6 0 -0.686740 -0.391625 -3.953182 5 6 0 -2.192826 -0.267375 -4.307528 6 1 0 -0.195819 -0.996386 -4.706501 7 1 0 -0.592704 -0.908853 -3.001861 8 1 0 -2.674307 0.369609 -3.570095 9 1 0 -2.289464 0.215516 -5.272778 10 6 0 -2.866259 -1.617488 -4.327672 11 6 0 -3.383592 -2.182099 -5.398047 12 1 0 -2.894361 -2.136413 -3.384311 13 1 0 -3.373135 -1.695592 -6.356140 14 1 0 -3.840982 -3.152475 -5.361770 15 6 0 -0.030062 0.963666 -3.860014 16 1 0 -0.398054 1.605021 -3.076913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073382 1.824872 0.000000 4 C 2.504660 2.762198 3.485920 0.000000 5 C 3.544918 3.832917 4.422177 1.552190 0.000000 6 H 2.638441 2.449561 3.709244 1.083618 2.163024 7 H 3.218028 3.537719 4.120230 1.086913 2.162557 8 H 3.892547 4.427295 4.599382 2.162557 1.086913 9 H 3.470742 3.647675 4.285476 2.163024 1.083618 10 C 4.848459 4.947569 5.806978 2.528494 1.508880 11 C 5.642225 5.551882 6.618992 3.544918 2.504660 12 H 5.351951 5.522543 6.301435 2.870800 2.199496 13 H 5.551882 5.373892 6.483056 3.832917 2.762198 14 H 6.618992 6.483056 7.620490 4.422177 3.485920 15 C 1.316102 2.092297 2.091800 1.508880 2.528494 16 H 2.072816 3.042254 2.416363 2.199496 2.870799 6 7 8 9 10 6 H 0.000000 7 H 1.752420 0.000000 8 H 3.049633 2.508073 0.000000 9 H 2.484497 3.049633 1.752420 0.000000 10 C 2.767766 2.725617 2.135256 2.141453 0.000000 11 C 3.470742 3.892547 3.218028 2.638441 1.316102 12 H 3.214028 2.636437 2.522516 3.076325 1.077034 13 H 3.647675 4.427295 3.537719 2.449561 2.092297 14 H 4.285476 4.599382 4.120230 3.709244 2.091800 15 C 2.141453 2.135256 2.725617 2.767766 3.863298 16 H 3.076325 2.522516 2.636437 3.214028 4.247469 11 12 13 14 15 11 C 0.000000 12 H 2.072816 0.000000 13 H 1.074588 3.042254 0.000000 14 H 1.073382 2.416363 1.824872 0.000000 15 C 4.848459 4.247469 4.947569 5.806978 0.000000 16 H 5.351951 4.508256 5.522543 6.301435 1.077034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821112 0.617682 -0.002072 2 1 0 -2.629568 1.518077 0.552311 3 1 0 -3.779975 0.547282 -0.479329 4 6 0 -0.558077 -0.309077 0.539327 5 6 0 0.558077 -0.309077 -0.539327 6 1 0 -0.451442 0.574635 1.157316 7 1 0 -0.425895 -1.177459 1.179500 8 1 0 0.425895 -1.177459 -1.179500 9 1 0 0.451442 0.574635 -1.157316 10 6 0 1.929620 -0.346628 0.088510 11 6 0 2.821112 0.617682 0.002072 12 1 0 2.157075 -1.234399 0.654310 13 1 0 2.629568 1.518077 -0.552311 14 1 0 3.779975 0.547282 0.479329 15 6 0 -1.929620 -0.346628 -0.088510 16 1 0 -2.157075 -1.234399 -0.654310 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4116470 1.4221929 1.3775965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2999024974 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) = -231.692602304 A.U. after 8 cycles Convg = 0.5423D-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 -0.000026503 0.000011610 -0.000034127 2 1 0.000021926 -0.000009119 0.000016589 3 1 0.000001976 0.000000447 -0.000004366 4 6 0.000117136 -0.000005025 0.000019173 5 6 -0.000113640 0.000003945 -0.000034410 6 1 0.000000851 -0.000003822 -0.000004515 7 1 -0.000000077 0.000016801 -0.000013633 8 1 0.000005467 -0.000018467 -0.000009860 9 1 0.000001310 0.000003154 -0.000004905 10 6 -0.000013076 0.000024273 0.000035789 11 6 0.000038326 -0.000015266 -0.000017352 12 1 -0.000006252 0.000003880 0.000004345 13 1 -0.000026663 0.000010584 0.000004045 14 1 0.000000097 -0.000001087 -0.000004687 15 6 -0.000004505 -0.000018838 0.000040809 16 1 0.000003626 -0.000003068 0.000007105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117136 RMS 0.000028575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000118083 RMS 0.000016960 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 1 2 3 4 5 6 DE= -5.33D-07 DEPred=-6.13D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 9.69D-03 DXMaxT set to 6.12D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00251 0.01260 0.01749 Eigenvalues --- 0.02681 0.02681 0.02819 0.04087 0.04270 Eigenvalues --- 0.04358 0.05158 0.05367 0.08799 0.08967 Eigenvalues --- 0.12601 0.12625 0.14801 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16095 0.20141 0.21810 Eigenvalues --- 0.21955 0.22000 0.27542 0.28519 0.30214 Eigenvalues --- 0.36918 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37293 0.37371 Eigenvalues --- 0.53930 0.62110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.58497476D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91020 0.12889 -0.01908 -0.02001 Iteration 1 RMS(Cart)= 0.00029263 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 -0.00001 0.00002 0.00001 2.03068 R2 2.02840 0.00000 0.00001 -0.00001 0.00000 2.02840 R3 2.48707 0.00001 -0.00001 0.00005 0.00003 2.48710 R4 2.93321 0.00012 0.00006 0.00033 0.00040 2.93361 R5 2.04774 0.00001 -0.00003 0.00004 0.00001 2.04776 R6 2.05397 -0.00002 -0.00002 -0.00005 -0.00006 2.05391 R7 2.85137 -0.00002 -0.00001 -0.00005 -0.00006 2.85131 R8 2.05397 -0.00002 -0.00002 -0.00005 -0.00006 2.05391 R9 2.04774 0.00001 -0.00003 0.00004 0.00001 2.04776 R10 2.85137 -0.00002 -0.00001 -0.00005 -0.00006 2.85131 R11 2.48707 0.00001 -0.00001 0.00005 0.00003 2.48710 R12 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R13 2.03068 0.00000 -0.00001 0.00002 0.00001 2.03068 R14 2.02840 0.00000 0.00001 -0.00001 0.00000 2.02840 R15 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 A1 2.03038 0.00000 -0.00001 0.00001 0.00000 2.03037 A2 2.12595 0.00000 -0.00001 0.00001 -0.00001 2.12594 A3 2.12686 0.00000 0.00002 -0.00001 0.00001 2.12687 A4 1.90239 0.00000 0.00003 -0.00007 -0.00004 1.90236 A5 1.89848 0.00000 0.00007 -0.00015 -0.00007 1.89841 A6 1.94387 0.00000 0.00002 -0.00010 -0.00008 1.94379 A7 1.87936 0.00000 -0.00010 0.00020 0.00010 1.87946 A8 1.92521 0.00000 0.00003 0.00005 0.00008 1.92529 A9 1.91318 -0.00001 -0.00006 0.00007 0.00001 1.91319 A10 1.89848 0.00000 0.00007 -0.00015 -0.00007 1.89841 A11 1.90239 0.00000 0.00003 -0.00007 -0.00004 1.90236 A12 1.94387 0.00000 0.00002 -0.00010 -0.00008 1.94379 A13 1.87936 0.00000 -0.00010 0.00020 0.00010 1.87946 A14 1.91318 -0.00001 -0.00006 0.00007 0.00001 1.91319 A15 1.92521 0.00000 0.00003 0.00005 0.00008 1.92529 A16 2.17749 -0.00002 0.00004 -0.00014 -0.00011 2.17738 A17 2.01647 0.00001 0.00003 0.00003 0.00005 2.01652 A18 2.08909 0.00001 -0.00006 0.00011 0.00005 2.08914 A19 2.12595 0.00000 -0.00001 0.00001 -0.00001 2.12594 A20 2.12686 0.00000 0.00002 -0.00001 0.00001 2.12687 A21 2.03038 0.00000 -0.00001 0.00001 0.00000 2.03037 A22 2.17749 -0.00002 0.00004 -0.00014 -0.00011 2.17738 A23 2.08909 0.00001 -0.00006 0.00011 0.00005 2.08914 A24 2.01647 0.00001 0.00003 0.00003 0.00005 2.01652 D1 -0.01727 -0.00003 -0.00027 -0.00060 -0.00088 -0.01815 D2 -3.14042 -0.00002 -0.00023 -0.00036 -0.00059 -3.14101 D3 3.12678 0.00000 -0.00009 -0.00011 -0.00020 3.12658 D4 0.00363 0.00000 -0.00004 0.00013 0.00008 0.00371 D5 -3.10580 0.00000 0.00040 -0.00009 0.00031 -3.10548 D6 -1.06119 0.00000 0.00034 0.00003 0.00038 -1.06082 D7 1.06693 0.00001 0.00042 -0.00002 0.00040 1.06733 D8 1.13278 -0.00001 0.00046 -0.00021 0.00025 1.13303 D9 -3.10580 0.00000 0.00040 -0.00009 0.00031 -3.10548 D10 -0.97768 0.00000 0.00047 -0.00014 0.00033 -0.97734 D11 -0.97768 0.00000 0.00047 -0.00014 0.00033 -0.97734 D12 1.06693 0.00001 0.00042 -0.00002 0.00040 1.06733 D13 -3.08814 0.00001 0.00049 -0.00007 0.00042 -3.08772 D14 -2.00945 0.00000 0.00050 -0.00044 0.00007 -2.00938 D15 1.11439 -0.00001 0.00046 -0.00067 -0.00021 1.11418 D16 0.10540 0.00000 0.00058 -0.00056 0.00002 0.10542 D17 -3.05395 0.00000 0.00054 -0.00079 -0.00025 -3.05420 D18 2.17191 0.00000 0.00044 -0.00024 0.00020 2.17211 D19 -0.98744 0.00000 0.00040 -0.00047 -0.00007 -0.98751 D20 -2.00945 0.00000 0.00050 -0.00044 0.00007 -2.00938 D21 1.11439 -0.00001 0.00046 -0.00067 -0.00021 1.11418 D22 2.17191 0.00000 0.00044 -0.00024 0.00020 2.17211 D23 -0.98744 0.00000 0.00040 -0.00047 -0.00007 -0.98751 D24 0.10540 0.00000 0.00058 -0.00056 0.00002 0.10542 D25 -3.05395 0.00000 0.00054 -0.00079 -0.00025 -3.05420 D26 -0.01727 -0.00003 -0.00027 -0.00060 -0.00088 -0.01815 D27 3.12678 0.00000 -0.00009 -0.00011 -0.00020 3.12658 D28 -3.14042 -0.00002 -0.00023 -0.00036 -0.00059 -3.14101 D29 0.00363 0.00000 -0.00004 0.00013 0.00008 0.00371 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-7.254443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5522 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5089 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5089 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(10,12) 1.077 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.332 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8078 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.86 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.9991 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.7748 -DE/DX = 0.0 ! ! A6 A(5,4,15) 111.3755 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.6793 -DE/DX = 0.0 ! ! A8 A(6,4,15) 110.3066 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.6171 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.7748 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.9991 -DE/DX = 0.0 ! ! A12 A(4,5,10) 111.3755 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.6793 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.6171 -DE/DX = 0.0 ! ! A15 A(9,5,10) 110.3066 -DE/DX = 0.0 ! ! A16 A(5,10,11) 124.7611 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.5352 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.696 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8078 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.86 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.332 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.7611 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.696 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5352 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.9895 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.9328 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.1513 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.208 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) -177.9491 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -60.8018 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 61.1305 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 64.9037 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) -177.9491 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -56.0168 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -56.0168 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 61.1305 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) -176.9372 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -115.1328 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 63.8499 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 6.0391 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -174.9782 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 124.4412 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -56.5761 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -115.1328 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 63.8499 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 124.4412 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -56.5761 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 6.0391 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -174.9782 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -0.9895 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 179.1513 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -179.9328 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 0.208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917517 1.395292 -4.664947 2 1 0 1.308787 0.784614 -5.457866 3 1 0 1.343496 2.375376 -4.564316 4 6 0 -0.686740 -0.391625 -3.953182 5 6 0 -2.192826 -0.267375 -4.307528 6 1 0 -0.195819 -0.996386 -4.706501 7 1 0 -0.592704 -0.908853 -3.001861 8 1 0 -2.674307 0.369609 -3.570095 9 1 0 -2.289464 0.215516 -5.272778 10 6 0 -2.866259 -1.617488 -4.327672 11 6 0 -3.383592 -2.182099 -5.398047 12 1 0 -2.894361 -2.136413 -3.384311 13 1 0 -3.373135 -1.695592 -6.356140 14 1 0 -3.840982 -3.152475 -5.361770 15 6 0 -0.030062 0.963666 -3.860014 16 1 0 -0.398054 1.605021 -3.076913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073382 1.824872 0.000000 4 C 2.504660 2.762198 3.485920 0.000000 5 C 3.544918 3.832917 4.422177 1.552190 0.000000 6 H 2.638441 2.449561 3.709244 1.083618 2.163024 7 H 3.218028 3.537719 4.120230 1.086913 2.162557 8 H 3.892547 4.427295 4.599382 2.162557 1.086913 9 H 3.470742 3.647675 4.285476 2.163024 1.083618 10 C 4.848459 4.947569 5.806978 2.528494 1.508880 11 C 5.642225 5.551882 6.618992 3.544918 2.504660 12 H 5.351951 5.522543 6.301435 2.870800 2.199496 13 H 5.551882 5.373892 6.483056 3.832917 2.762198 14 H 6.618992 6.483056 7.620490 4.422177 3.485920 15 C 1.316102 2.092297 2.091800 1.508880 2.528494 16 H 2.072816 3.042254 2.416363 2.199496 2.870799 6 7 8 9 10 6 H 0.000000 7 H 1.752420 0.000000 8 H 3.049633 2.508073 0.000000 9 H 2.484497 3.049633 1.752420 0.000000 10 C 2.767766 2.725617 2.135256 2.141453 0.000000 11 C 3.470742 3.892547 3.218028 2.638441 1.316102 12 H 3.214028 2.636437 2.522516 3.076325 1.077034 13 H 3.647675 4.427295 3.537719 2.449561 2.092297 14 H 4.285476 4.599382 4.120230 3.709244 2.091800 15 C 2.141453 2.135256 2.725617 2.767766 3.863298 16 H 3.076325 2.522516 2.636437 3.214028 4.247469 11 12 13 14 15 11 C 0.000000 12 H 2.072816 0.000000 13 H 1.074588 3.042254 0.000000 14 H 1.073382 2.416363 1.824872 0.000000 15 C 4.848459 4.247469 4.947569 5.806978 0.000000 16 H 5.351951 4.508256 5.522543 6.301435 1.077034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821112 0.617682 -0.002072 2 1 0 -2.629568 1.518077 0.552311 3 1 0 -3.779975 0.547282 -0.479329 4 6 0 -0.558077 -0.309077 0.539327 5 6 0 0.558077 -0.309077 -0.539327 6 1 0 -0.451442 0.574635 1.157316 7 1 0 -0.425895 -1.177459 1.179500 8 1 0 0.425895 -1.177459 -1.179500 9 1 0 0.451442 0.574635 -1.157316 10 6 0 1.929620 -0.346628 0.088510 11 6 0 2.821112 0.617682 0.002072 12 1 0 2.157075 -1.234399 0.654310 13 1 0 2.629568 1.518077 -0.552311 14 1 0 3.779975 0.547282 0.479329 15 6 0 -1.929620 -0.346628 -0.088510 16 1 0 -2.157075 -1.234399 -0.654310 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4116470 1.4221929 1.3775965 ********************************************************************** 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 -- -11.17262 -11.17240 -11.16817 -11.16796 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09903 -1.05385 -0.97655 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66087 -0.63385 -0.60302 Alpha occ. eigenvalues -- -0.59555 -0.54877 -0.51613 -0.50735 -0.48281 Alpha occ. eigenvalues -- -0.46331 -0.37326 -0.35182 Alpha virt. eigenvalues -- 0.18369 0.19668 0.27886 0.29810 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33671 0.35886 0.36283 0.36849 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43982 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86229 0.89316 0.93992 Alpha virt. eigenvalues -- 0.95001 0.97504 0.99924 1.01450 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12152 1.12714 Alpha virt. eigenvalues -- 1.16560 1.19382 1.28794 1.31660 1.34269 Alpha virt. eigenvalues -- 1.36628 1.38631 1.39101 1.41122 1.41352 Alpha virt. eigenvalues -- 1.45482 1.47138 1.62023 1.64188 1.73410 Alpha virt. eigenvalues -- 1.73438 1.79842 1.99836 2.14840 2.23396 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194353 0.399768 0.396086 -0.079746 0.000820 0.001736 2 H 0.399768 0.468198 -0.021611 -0.001869 0.000055 0.002200 3 H 0.396086 -0.021611 0.466457 0.002631 -0.000068 0.000057 4 C -0.079746 -0.001869 0.002631 5.464976 0.233578 0.389222 5 C 0.000820 0.000055 -0.000068 0.233578 5.464976 -0.042685 6 H 0.001736 0.002200 0.000057 0.389222 -0.042685 0.488053 7 H 0.000964 0.000057 -0.000062 0.385511 -0.050101 -0.022518 8 H 0.000192 0.000004 0.000000 -0.050101 0.385511 0.003076 9 H 0.000843 0.000055 -0.000009 -0.042685 0.389222 -0.001120 10 C -0.000035 -0.000002 0.000001 -0.081878 0.272597 0.000409 11 C 0.000000 0.000000 0.000000 0.000820 -0.079746 0.000843 12 H 0.000000 0.000000 0.000000 -0.000067 -0.040298 0.000191 13 H 0.000000 0.000000 0.000000 0.000055 -0.001869 0.000055 14 H 0.000000 0.000000 0.000000 -0.000068 0.002631 -0.000009 15 C 0.545296 -0.054732 -0.051331 0.272597 -0.081878 -0.047383 16 H -0.040757 0.002314 -0.002133 -0.040298 -0.000067 0.002134 7 8 9 10 11 12 1 C 0.000964 0.000192 0.000843 -0.000035 0.000000 0.000000 2 H 0.000057 0.000004 0.000055 -0.000002 0.000000 0.000000 3 H -0.000062 0.000000 -0.000009 0.000001 0.000000 0.000000 4 C 0.385511 -0.050101 -0.042685 -0.081878 0.000820 -0.000067 5 C -0.050101 0.385511 0.389222 0.272597 -0.079746 -0.040298 6 H -0.022518 0.003076 -0.001120 0.000409 0.000843 0.000191 7 H 0.512168 -0.000969 0.003076 0.000339 0.000192 0.001576 8 H -0.000969 0.512168 -0.022518 -0.048090 0.000964 -0.000489 9 H 0.003076 -0.022518 0.488053 -0.047383 0.001736 0.002134 10 C 0.000339 -0.048090 -0.047383 5.269460 0.545296 0.397884 11 C 0.000192 0.000964 0.001736 0.545296 5.194353 -0.040757 12 H 0.001576 -0.000489 0.002134 0.397884 -0.040757 0.460091 13 H 0.000004 0.000057 0.002200 -0.054732 0.399768 0.002314 14 H 0.000000 -0.000062 0.000057 -0.051331 0.396086 -0.002133 15 C -0.048090 0.000339 0.000409 0.004572 -0.000035 -0.000063 16 H -0.000489 0.001576 0.000191 -0.000063 0.000000 0.000002 13 14 15 16 1 C 0.000000 0.000000 0.545296 -0.040757 2 H 0.000000 0.000000 -0.054732 0.002314 3 H 0.000000 0.000000 -0.051331 -0.002133 4 C 0.000055 -0.000068 0.272597 -0.040298 5 C -0.001869 0.002631 -0.081878 -0.000067 6 H 0.000055 -0.000009 -0.047383 0.002134 7 H 0.000004 0.000000 -0.048090 -0.000489 8 H 0.000057 -0.000062 0.000339 0.001576 9 H 0.002200 0.000057 0.000409 0.000191 10 C -0.054732 -0.051331 0.004572 -0.000063 11 C 0.399768 0.396086 -0.000035 0.000000 12 H 0.002314 -0.002133 -0.000063 0.000002 13 H 0.468198 -0.021611 -0.000002 0.000000 14 H -0.021611 0.466457 0.000001 0.000000 15 C -0.000002 0.000001 5.269460 0.397884 16 H 0.000000 0.000000 0.397884 0.460091 Mulliken atomic charges: 1 1 C -0.419520 2 H 0.205565 3 H 0.209984 4 C -0.452680 5 C -0.452680 6 H 0.225739 7 H 0.218341 8 H 0.218341 9 H 0.225739 10 C -0.207044 11 C -0.419520 12 H 0.219615 13 H 0.205565 14 H 0.209984 15 C -0.207044 16 H 0.219615 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003971 4 C -0.008600 5 C -0.008600 10 C 0.012571 11 C -0.003971 15 C 0.012571 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.8966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2020 Z= 0.0000 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1942 YY= -37.1297 ZZ= -40.7057 XY= 0.0000 XZ= 1.8715 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1843 YY= 1.8801 ZZ= -1.6958 XY= 0.0000 XZ= 1.8715 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0788 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8056 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7251 YYZ= 0.0000 XYZ= -5.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2004 YYYY= -120.6803 ZZZZ= -94.9075 XXXY= 0.0000 XXXZ= 41.5881 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2378 ZZZY= 0.0000 XXYY= -185.2341 XXZZ= -198.6964 YYZZ= -33.6530 XXYZ= 0.0000 YYXZ= -1.9367 ZZXY= 0.0000 N-N= 2.132999024974D+02 E-N=-9.647806424057D+02 KE= 2.312831651418D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||1-5 hexadiene HF app 3-21G optimisation||0,1| C,0.9175165191,1.3952923177,-4.6649471662|H,1.3087866197,0.7846144006, -5.4578658053|H,1.3434956276,2.3753763053,-4.5643163457|C,-0.686740298 6,-0.3916251024,-3.9531823211|C,-2.1928262222,-0.2673752663,-4.3075284 934|H,-0.1958189146,-0.9963862028,-4.7065008171|H,-0.5927035216,-0.908 8533248,-3.0018611497|H,-2.6743070105,0.3696087375,-3.5700954112|H,-2. 2894636311,0.2155158775,-5.2727776343|C,-2.8662587538,-1.617487539,-4. 3276719429|C,-3.3835924963,-2.1820992355,-5.3980470905|H,-2.8943610965 ,-2.136413391,-3.3843114175|H,-3.3731351898,-1.6955919892,-6.356139529 7|H,-3.8409818659,-3.152474575,-5.3617696744|C,-0.0300616008,0.9636656 431,-3.8600138501|H,-0.3980543346,1.605021254,-3.0769128408||Version=E M64W-G09RevC.01|State=1-A|HF=-231.6926023|RMSD=5.423e-009|RMSF=2.857e- 005|Dipole=-0.0177251,0.0054787,0.0772588|Quadrupole=-1.7630742,0.5613 738,1.2017004,0.7850163,-0.7808614,0.2394193|PG=C01 [X(C6H10)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 12:52:56 2013.