Entering Link 1 = C:\G09W\l1.exe PID= 24924. 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 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\app C2h\app_0.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; --------------- hexadiene app 0 --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.0477 -2.08197 0. C 1.60529 -3.48982 0.00018 H 1.4249 -1.53193 -0.90244 H 1.42129 -1.55138 0.91549 H 1.22812 -4.03984 0.9026 H 1.22805 -4.04004 -0.9021 C -0.4923 -2.08197 0. C -1.20892 -3.19754 0.00014 H -0.94889 -1.08312 -0.00015 H -2.30719 -3.19754 0.00012 H -0.75233 -4.19639 0.00029 C 3.14529 -3.48979 0.00011 C 3.8619 -2.3742 -0.00008 H 3.60191 -4.48863 0.00021 H 4.96016 -2.37418 -0.00015 H 3.40528 -1.37536 -0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9995 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -63.0297 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.4834 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.1698 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.1406 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -59.3463 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.4866 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.4842 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 179.9973 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -179.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 121.3697 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -58.629 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -120.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 59.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -179.9987 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -121.3707 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 58.6306 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 121.3667 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -58.6321 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047702 -2.081967 0.000000 2 6 0 1.605293 -3.489818 0.000178 3 1 0 1.424896 -1.531929 -0.902436 4 1 0 1.421295 -1.551382 0.915492 5 1 0 1.228118 -4.039842 0.902596 6 1 0 1.228054 -4.040043 -0.902097 7 6 0 -0.492298 -2.081967 0.000000 8 6 0 -1.208922 -3.197540 0.000141 9 1 0 -0.948893 -1.083116 -0.000148 10 1 0 -2.307189 -3.197540 0.000122 11 1 0 -0.752328 -4.196391 0.000293 12 6 0 3.145293 -3.489790 0.000112 13 6 0 3.861896 -2.374203 -0.000079 14 1 0 3.601906 -4.488632 0.000213 15 1 0 4.960162 -2.374183 -0.000146 16 1 0 3.405282 -1.375361 -0.000177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 3.096206 2.495980 0.000000 6 H 2.163416 1.122122 2.515826 3.087783 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 2.758221 8 C 2.517311 2.829352 3.244365 3.235080 2.731860 9 H 2.232508 3.509427 2.578842 2.583691 3.781078 10 H 3.535505 3.923383 4.185370 4.177239 3.744639 11 H 2.776850 2.461223 3.557328 3.543769 2.181931 12 C 2.526233 1.540000 2.758183 2.750911 2.189200 13 C 2.829327 2.517311 2.731784 2.733466 3.244374 14 H 3.509415 2.232508 3.781037 3.770973 2.578871 15 H 3.923358 3.535505 3.744546 3.746862 4.185394 16 H 2.461195 2.776850 2.181861 2.192177 3.557318 6 7 8 9 10 6 H 0.000000 7 C 2.758161 0.000000 8 C 2.731793 1.325916 0.000000 9 H 3.781008 1.098263 2.130353 0.000000 10 H 3.744562 2.130336 1.098267 2.513117 0.000000 11 H 2.181894 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.900517 4.364011 4.749151 5.460308 13 C 3.244346 4.363990 5.137225 4.981023 6.223784 14 H 2.578870 4.749162 4.981062 5.683952 6.048497 15 H 4.185360 5.460285 6.223787 6.048453 7.313843 16 H 3.557291 3.961115 4.960970 4.363972 5.996054 11 12 13 14 15 11 H 0.000000 12 C 3.961153 0.000000 13 C 4.960990 1.325916 0.000000 14 H 4.364029 1.098263 2.130353 0.000000 15 H 5.996081 2.130336 1.098267 2.513117 0.000000 16 H 5.024334 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297659 -0.696545 -0.000344 2 6 0 -0.297801 0.695712 -0.000166 3 1 0 -0.064522 -1.256583 -0.902780 4 1 0 -0.061449 -1.237039 0.915148 5 1 0 0.064361 1.255735 0.902252 6 1 0 0.064420 1.255937 -0.902441 7 6 0 1.837096 -0.654898 -0.000344 8 6 0 2.523288 0.479647 -0.000203 9 1 0 2.320536 -1.641036 -0.000492 10 1 0 3.621153 0.509348 -0.000222 11 1 0 2.039848 1.465785 -0.000051 12 6 0 -1.837237 0.654036 -0.000232 13 6 0 -2.523409 -0.480522 -0.000423 14 1 0 -2.320696 1.640165 -0.000131 15 1 0 -3.621273 -0.510243 -0.000490 16 1 0 -2.039951 -1.466650 -0.000521 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6800815 1.7734649 1.5517965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7017310260 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 453282 trying DSYEV. 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) = -231.677376902 A.U. after 11 cycles Convg = 0.4966D-08 -V/T = 2.0038 ********************************************************************** 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 -- -11.18093 -11.18085 -11.17630 -11.17595 -11.16410 Alpha occ. eigenvalues -- -11.16405 -1.10051 -1.04310 -0.96039 -0.87389 Alpha occ. eigenvalues -- -0.76367 -0.71404 -0.65692 -0.62239 -0.62164 Alpha occ. eigenvalues -- -0.57672 -0.56843 -0.49860 -0.48490 -0.48386 Alpha occ. eigenvalues -- -0.45356 -0.36941 -0.35485 Alpha virt. eigenvalues -- 0.18470 0.19461 0.27554 0.27834 0.31138 Alpha virt. eigenvalues -- 0.31177 0.32516 0.33785 0.35647 0.37463 Alpha virt. eigenvalues -- 0.38033 0.39841 0.40898 0.52106 0.52168 Alpha virt. eigenvalues -- 0.58920 0.62516 0.89308 0.92661 0.94238 Alpha virt. eigenvalues -- 0.95293 0.98248 0.99667 1.07216 1.08213 Alpha virt. eigenvalues -- 1.08695 1.09737 1.11615 1.11652 1.12493 Alpha virt. eigenvalues -- 1.17564 1.26178 1.26709 1.29673 1.31814 Alpha virt. eigenvalues -- 1.33183 1.37363 1.38876 1.39896 1.46419 Alpha virt. eigenvalues -- 1.47491 1.50451 1.58574 1.60448 1.67876 Alpha virt. eigenvalues -- 1.72195 1.74741 2.00730 2.01901 2.20139 Alpha virt. eigenvalues -- 2.71860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453572 0.236389 0.382974 0.382613 -0.045335 -0.045531 2 C 0.236389 5.454212 -0.045437 -0.047486 0.382545 0.382131 3 H 0.382974 -0.045437 0.512621 -0.026235 0.003260 -0.003087 4 H 0.382613 -0.047486 -0.026235 0.515109 -0.003259 0.003376 5 H -0.045335 0.382545 0.003260 -0.003259 0.515022 -0.027934 6 H -0.045531 0.382131 -0.003087 0.003376 -0.027934 0.515565 7 C 0.284847 -0.075754 -0.041718 -0.042179 -0.000236 -0.000316 8 C -0.077821 -0.014067 0.001020 0.001005 -0.000435 -0.000377 9 H -0.039112 0.002337 -0.000543 -0.000559 -0.000003 -0.000003 10 H 0.002516 0.000141 -0.000042 -0.000043 -0.000006 -0.000007 11 H -0.003392 -0.001309 0.000077 0.000081 -0.000141 -0.000111 12 C -0.076095 0.285311 -0.000281 -0.000246 -0.041726 -0.041647 13 C -0.013932 -0.077879 -0.000465 -0.000400 0.000966 0.000963 14 H 0.002320 -0.039018 -0.000002 -0.000004 -0.000514 -0.000524 15 H 0.000139 0.002512 -0.000004 -0.000005 -0.000042 -0.000042 16 H -0.001313 -0.003365 -0.000158 -0.000170 0.000076 0.000077 7 8 9 10 11 12 1 C 0.284847 -0.077821 -0.039112 0.002516 -0.003392 -0.076095 2 C -0.075754 -0.014067 0.002337 0.000141 -0.001309 0.285311 3 H -0.041718 0.001020 -0.000543 -0.000042 0.000077 -0.000281 4 H -0.042179 0.001005 -0.000559 -0.000043 0.000081 -0.000246 5 H -0.000236 -0.000435 -0.000003 -0.000006 -0.000141 -0.041726 6 H -0.000316 -0.000377 -0.000003 -0.000007 -0.000111 -0.041647 7 C 5.227495 0.543378 0.399062 -0.045734 -0.050721 0.003808 8 C 0.543378 5.221722 -0.036249 0.391167 0.399262 0.000178 9 H 0.399062 -0.036249 0.454579 -0.002073 0.001761 -0.000040 10 H -0.045734 0.391167 -0.002073 0.469303 -0.023195 -0.000001 11 H -0.050721 0.399262 0.001761 -0.023195 0.469153 0.000130 12 C 0.003808 0.000178 -0.000040 -0.000001 0.000130 5.226673 13 C 0.000178 -0.000024 0.000004 0.000000 -0.000005 0.543556 14 H -0.000040 0.000004 0.000000 0.000000 0.000006 0.399030 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.045747 16 H 0.000130 -0.000005 0.000006 0.000000 0.000000 -0.050684 13 14 15 16 1 C -0.013932 0.002320 0.000139 -0.001313 2 C -0.077879 -0.039018 0.002512 -0.003365 3 H -0.000465 -0.000002 -0.000004 -0.000158 4 H -0.000400 -0.000004 -0.000005 -0.000170 5 H 0.000966 -0.000514 -0.000042 0.000076 6 H 0.000963 -0.000524 -0.000042 0.000077 7 C 0.000178 -0.000040 -0.000001 0.000130 8 C -0.000024 0.000004 0.000000 -0.000005 9 H 0.000004 0.000000 0.000000 0.000006 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000005 0.000006 0.000000 0.000000 12 C 0.543556 0.399030 -0.045747 -0.050684 13 C 5.221921 -0.036183 0.391195 0.399258 14 H -0.036183 0.454427 -0.002081 0.001760 15 H 0.391195 -0.002081 0.469259 -0.023170 16 H 0.399258 0.001760 -0.023170 0.468785 Mulliken atomic charges: 1 1 C -0.442837 2 C -0.441264 3 H 0.218019 4 H 0.218401 5 H 0.217759 6 H 0.217466 7 C -0.202200 8 C -0.428759 9 H 0.220832 10 H 0.207974 11 H 0.208404 12 C -0.202217 13 C -0.429152 14 H 0.220818 15 H 0.207986 16 H 0.208771 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006417 2 C -0.006039 7 C 0.018633 8 C -0.012382 12 C 0.018601 13 C -0.012395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.0176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 0.0035 Z= 0.0043 Tot= 0.0058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7639 YY= -35.9752 ZZ= -42.7029 XY= -0.1125 XZ= 0.0012 YZ= 0.0174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3835 YY= 3.1721 ZZ= -3.5556 XY= -0.1125 XZ= 0.0012 YZ= 0.0174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= 0.0645 ZZZ= 0.0284 XYY= 0.0099 XXY= 0.0024 XXZ= -0.0022 XZZ= 0.0028 YZZ= -0.0302 YYZ= -0.0316 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -801.3474 YYYY= -172.7315 ZZZZ= -58.4354 XXXY= 3.4946 XXXZ= -0.0054 YYYX= -5.0652 YYYZ= 0.0852 ZZZX= -0.0131 ZZZY= -0.0080 XXYY= -161.3525 XXZZ= -177.1977 YYZZ= -39.7025 XXYZ= 0.0037 YYXZ= 0.0033 ZZXY= 0.3586 N-N= 2.177017310260D+02 E-N=-9.731768715272D+02 KE= 2.307967106178D+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 -0.009214593 0.020510731 0.001730372 2 6 0.008519657 -0.023475977 -0.001081674 3 1 -0.010326949 -0.009580700 0.020067011 4 1 -0.010404423 -0.007739760 -0.020491169 5 1 0.010778498 0.010318031 -0.018855447 6 1 0.010895343 0.010062633 0.018809431 7 6 0.005996583 0.002008711 -0.000224175 8 6 -0.012217852 -0.003251090 -0.000001674 9 1 0.002340589 -0.017310684 0.000008582 10 1 0.017226573 0.003018944 0.000031753 11 1 -0.009106725 0.018594662 -0.000034160 12 6 -0.006203192 -0.002181549 0.000004472 13 6 0.012205227 0.003336574 0.000007593 14 1 -0.002339996 0.017313573 0.000008149 15 1 -0.017232426 -0.003033786 0.000001879 16 1 0.009083687 -0.018590311 0.000019056 ------------------------------------------------------------------- Cartesian Forces: Max 0.023475977 RMS 0.011140205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024828550 RMS 0.011239720 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 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.93109310D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.14280808 RMS(Int)= 0.00391220 Iteration 2 RMS(Cart)= 0.00587394 RMS(Int)= 0.00061294 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00061292 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.01528 0.00000 0.04275 0.04275 2.90426 R2 2.12055 -0.02431 0.00000 -0.06717 -0.06717 2.05337 R3 2.12055 -0.02384 0.00000 -0.06589 -0.06589 2.05466 R4 2.91018 -0.00424 0.00000 -0.01277 -0.01277 2.89741 R5 2.12049 -0.02384 0.00000 -0.06589 -0.06589 2.05460 R6 2.12050 -0.02372 0.00000 -0.06555 -0.06555 2.05495 R7 2.91018 -0.00449 0.00000 -0.01352 -0.01352 2.89666 R8 2.50562 -0.01323 0.00000 -0.01977 -0.01977 2.48585 R9 2.07542 -0.01672 0.00000 -0.04303 -0.04303 2.03239 R10 2.07542 -0.01723 0.00000 -0.04434 -0.04434 2.03108 R11 2.07542 -0.02070 0.00000 -0.05327 -0.05327 2.02214 R12 2.50562 -0.01319 0.00000 -0.01971 -0.01971 2.48591 R13 2.07542 -0.01672 0.00000 -0.04303 -0.04303 2.03238 R14 2.07542 -0.01723 0.00000 -0.04436 -0.04436 2.03107 R15 2.07542 -0.02068 0.00000 -0.05324 -0.05324 2.02218 A1 1.90927 -0.00484 0.00000 -0.00751 -0.00683 1.90244 A2 1.89327 -0.00319 0.00000 0.00522 0.00556 1.89883 A3 1.94790 0.02432 0.00000 0.09984 0.09951 2.04741 A4 1.88854 0.00194 0.00000 -0.01803 -0.01938 1.86916 A5 1.91361 -0.00929 0.00000 -0.04189 -0.04301 1.87060 A6 1.91020 -0.00948 0.00000 -0.04052 -0.04238 1.86782 A7 1.90927 -0.00498 0.00000 -0.00802 -0.00743 1.90184 A8 1.90922 -0.00470 0.00000 -0.00582 -0.00529 1.90393 A9 1.94788 0.02483 0.00000 0.09981 0.09976 2.04765 A10 1.86847 0.00324 0.00000 -0.00582 -0.00711 1.86136 A11 1.91365 -0.00960 0.00000 -0.04222 -0.04327 1.87038 A12 1.91363 -0.00971 0.00000 -0.04234 -0.04351 1.87012 A13 2.14180 0.02377 0.00000 0.09033 0.09033 2.23213 A14 1.99956 -0.00663 0.00000 -0.01885 -0.01885 1.98071 A15 2.14183 -0.01715 0.00000 -0.07148 -0.07148 2.07035 A16 2.14180 -0.00456 0.00000 -0.02281 -0.02281 2.11898 A17 2.14183 0.00285 0.00000 0.01427 0.01427 2.15610 A18 1.99956 0.00171 0.00000 0.00854 0.00854 2.00810 A19 2.14180 0.02364 0.00000 0.08982 0.08982 2.23162 A20 1.99956 -0.00656 0.00000 -0.01858 -0.01858 1.98097 A21 2.14183 -0.01708 0.00000 -0.07124 -0.07124 2.07060 A22 2.14180 -0.00457 0.00000 -0.02285 -0.02285 2.11895 A23 2.14183 0.00284 0.00000 0.01419 0.01419 2.15602 A24 1.99956 0.00173 0.00000 0.00866 0.00866 2.00821 D1 3.14158 -0.00022 0.00000 -0.00222 -0.00226 3.13932 D2 -1.10008 -0.00187 0.00000 -0.01718 -0.01795 -1.11803 D3 1.02073 -0.00102 0.00000 -0.00903 -0.00939 1.01134 D4 1.08507 0.00201 0.00000 0.02066 0.02161 1.10668 D5 3.12659 0.00036 0.00000 0.00570 0.00592 3.13251 D6 -1.03579 0.00121 0.00000 0.01385 0.01448 -1.02131 D7 -1.02078 0.00074 0.00000 0.00538 0.00553 -1.01526 D8 1.02074 -0.00091 0.00000 -0.00958 -0.01017 1.01058 D9 3.14155 -0.00006 0.00000 -0.00143 -0.00160 3.13994 D10 0.00000 0.00054 0.00000 0.00494 0.00488 0.00488 D11 -3.14157 0.00053 0.00000 0.00466 0.00461 -3.13696 D12 2.11830 0.00414 0.00000 0.03276 0.03156 2.14986 D13 -1.02327 0.00413 0.00000 0.03249 0.03128 -0.99199 D14 -2.09593 -0.00470 0.00000 -0.03840 -0.03714 -2.13306 D15 1.04569 -0.00471 0.00000 -0.03868 -0.03741 1.00827 D16 0.00000 -0.00007 0.00000 -0.00040 -0.00039 -0.00039 D17 -3.14157 -0.00009 0.00000 -0.00071 -0.00070 3.14092 D18 -2.11832 -0.00362 0.00000 -0.02734 -0.02623 -2.14455 D19 1.02330 -0.00364 0.00000 -0.02764 -0.02654 0.99676 D20 2.11825 0.00375 0.00000 0.02922 0.02810 2.14635 D21 -1.02332 0.00374 0.00000 0.02892 0.02779 -0.99553 D22 -3.14157 -0.00003 0.00000 -0.00059 -0.00059 3.14103 D23 0.00003 -0.00003 0.00000 -0.00058 -0.00058 -0.00055 D24 0.00000 -0.00002 0.00000 -0.00029 -0.00029 -0.00030 D25 -3.14159 -0.00002 0.00000 -0.00028 -0.00029 3.14131 D26 -3.14157 -0.00001 0.00000 -0.00017 -0.00017 3.14145 D27 0.00003 0.00001 0.00000 0.00007 0.00008 0.00011 D28 0.00000 0.00001 0.00000 0.00016 0.00015 0.00015 D29 -3.14159 0.00002 0.00000 0.00040 0.00040 -3.14119 Item Value Threshold Converged? Maximum Force 0.024829 0.000450 NO RMS Force 0.011240 0.000300 NO Maximum Displacement 0.471099 0.001800 NO RMS Displacement 0.140572 0.001200 NO Predicted change in Energy=-1.603314D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962041 -2.110177 0.002041 2 6 0 1.691198 -3.463060 -0.000767 3 1 0 1.274016 -1.538323 -0.867642 4 1 0 1.269206 -1.548509 0.880881 5 1 0 1.380387 -4.033829 0.870856 6 1 0 1.380324 -4.032760 -0.873296 7 6 0 -0.570960 -2.137331 0.000019 8 6 0 -1.360359 -3.189597 0.001181 9 1 0 -1.016974 -1.158682 -0.002411 10 1 0 -2.430270 -3.087181 0.000030 11 1 0 -1.001623 -4.197743 0.003318 12 6 0 3.223812 -3.436264 -0.000990 13 6 0 4.012930 -2.383747 0.000547 14 1 0 3.669864 -4.414893 -0.002343 15 1 0 5.082860 -2.485894 0.000334 16 1 0 3.653814 -1.375716 0.002307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536870 0.000000 3 H 1.086598 2.151773 0.000000 4 H 1.087281 2.149624 1.748560 0.000000 5 H 2.151811 1.087248 3.043229 2.487825 0.000000 6 H 2.153486 1.087432 2.496708 3.043187 1.744153 7 C 1.533243 2.622006 2.124990 2.123403 2.857064 8 C 2.560994 3.063786 3.228234 3.222057 2.996789 9 H 2.195874 3.555890 2.478182 2.481691 3.844008 10 H 3.530201 4.138573 4.107743 4.102382 4.021888 11 H 2.865992 2.791247 3.606885 3.597946 2.540366 12 C 2.621855 1.532848 2.855691 2.856886 2.124951 13 C 3.063130 2.560343 2.995020 3.000105 3.226529 14 H 3.555846 2.195703 3.842329 3.841797 2.479797 15 H 4.137911 3.529621 4.019772 4.024675 4.106363 16 H 2.790174 2.865113 2.539034 2.547176 3.603944 6 7 8 9 10 6 H 0.000000 7 C 2.857068 0.000000 8 C 2.997829 1.315453 0.000000 9 H 3.842629 1.075494 2.059743 0.000000 10 H 4.022120 2.087882 1.074803 2.390925 0.000000 11 H 2.543490 2.104942 1.070072 3.039105 1.809528 12 C 2.124893 4.010925 4.590802 4.813693 5.664848 13 C 3.226989 4.590508 5.433381 5.176942 6.481485 14 H 2.479229 4.813718 5.177307 5.706957 6.242953 15 H 4.106676 5.664554 6.481532 6.242553 7.537152 16 H 3.604902 4.292875 5.332175 4.675830 6.320221 11 12 13 14 15 11 H 0.000000 12 C 4.293502 0.000000 13 C 5.332572 1.315485 0.000000 14 H 4.676534 1.075491 2.059917 0.000000 15 H 6.320709 2.087885 1.074795 2.391151 0.000000 16 H 5.443980 2.104939 1.070090 3.039223 1.809605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381119 -0.667357 0.000877 2 6 0 -0.381582 0.666904 -0.000656 3 1 0 0.083348 -1.246085 -0.869240 4 1 0 0.088240 -1.237261 0.879291 5 1 0 -0.084948 1.244517 0.871399 6 1 0 -0.085195 1.244925 -0.872754 7 6 0 1.912964 -0.601942 -0.001386 8 6 0 2.675850 0.469700 0.000536 9 1 0 2.383268 -1.569150 -0.004725 10 1 0 3.747984 0.394025 -0.000887 11 1 0 2.292060 1.468575 0.003592 12 6 0 -1.913050 0.601859 -0.000639 13 6 0 -2.675648 -0.470029 0.000139 14 1 0 -2.383392 1.569050 -0.001082 15 1 0 -3.747795 -0.394622 0.000196 16 1 0 -2.291481 -1.468782 0.000980 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5934940 1.5961911 1.4273833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9488241301 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) = -231.687512289 A.U. after 11 cycles Convg = 0.2515D-08 -V/T = 2.0021 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 -0.001035491 0.005208998 0.000693558 2 6 0.000432033 -0.006471754 -0.000190402 3 1 0.001081842 0.000886737 0.000592448 4 1 0.001110165 0.000966478 -0.001013246 5 1 -0.000802068 -0.000386471 -0.000458432 6 1 -0.000851999 -0.000190395 0.000511593 7 6 0.009522137 -0.004440394 -0.000212828 8 6 -0.001615336 -0.000895488 -0.000003207 9 1 0.000585421 0.001040751 0.000031637 10 1 0.000873560 0.001272835 0.000008612 11 1 0.002961617 -0.001650798 -0.000003012 12 6 -0.009502110 0.004450468 0.000056175 13 6 0.001627113 0.000866749 0.000017277 14 1 -0.000571150 -0.001025541 -0.000016885 15 1 -0.000870035 -0.001264949 -0.000006575 16 1 -0.002945699 0.001632775 -0.000006713 ------------------------------------------------------------------- Cartesian Forces: Max 0.009522137 RMS 0.002645947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014113399 RMS 0.003803014 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= -1.01D-02 DEPred=-1.60D-02 R= 6.32D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4551D-01 Trust test= 6.32D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01430 0.01430 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03631 Eigenvalues --- 0.03650 0.05324 0.05405 0.10034 0.10091 Eigenvalues --- 0.13271 0.13283 0.15866 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16115 0.21450 0.22000 Eigenvalues --- 0.22047 0.26359 0.27141 0.28519 0.30906 Eigenvalues --- 0.31347 0.31348 0.31350 0.32764 0.33798 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.40691 Eigenvalues --- 0.60357 0.60481 RFO step: Lambda=-1.94946585D-03 EMin= 2.36823996D-03 Quartic linear search produced a step of -0.19179. Iteration 1 RMS(Cart)= 0.05244271 RMS(Int)= 0.00035369 Iteration 2 RMS(Cart)= 0.00050018 RMS(Int)= 0.00008414 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90426 -0.00429 -0.00820 0.00015 -0.00805 2.89622 R2 2.05337 0.00030 0.01288 -0.01699 -0.00411 2.04926 R3 2.05466 -0.00001 0.01264 -0.01745 -0.00481 2.04986 R4 2.89741 -0.01224 0.00245 -0.03781 -0.03536 2.86205 R5 2.05460 0.00006 0.01264 -0.01726 -0.00463 2.04997 R6 2.05495 -0.00007 0.01257 -0.01751 -0.00494 2.05001 R7 2.89666 -0.01218 0.00259 -0.03783 -0.03524 2.86143 R8 2.48585 -0.00031 0.00379 -0.00577 -0.00198 2.48387 R9 2.03239 0.00070 0.00825 -0.00975 -0.00150 2.03089 R10 2.03108 -0.00075 0.00850 -0.01355 -0.00504 2.02604 R11 2.02214 0.00255 0.01022 -0.00810 0.00212 2.02426 R12 2.48591 -0.00033 0.00378 -0.00577 -0.00199 2.48392 R13 2.03238 0.00070 0.00825 -0.00977 -0.00152 2.03086 R14 2.03107 -0.00075 0.00851 -0.01354 -0.00504 2.02603 R15 2.02218 0.00253 0.01021 -0.00814 0.00207 2.02425 A1 1.90244 0.00371 0.00131 0.00788 0.00904 1.91148 A2 1.89883 0.00384 -0.00107 0.01345 0.01239 1.91122 A3 2.04741 -0.01411 -0.01909 -0.02763 -0.04660 2.00081 A4 1.86916 -0.00258 0.00372 -0.00711 -0.00334 1.86582 A5 1.87060 0.00488 0.00825 0.00596 0.01433 1.88492 A6 1.86782 0.00493 0.00813 0.00837 0.01687 1.88469 A7 1.90184 0.00360 0.00143 0.00823 0.00956 1.91139 A8 1.90393 0.00342 0.00101 0.00725 0.00815 1.91209 A9 2.04765 -0.01379 -0.01913 -0.02735 -0.04647 2.00117 A10 1.86136 -0.00209 0.00136 0.00155 0.00295 1.86432 A11 1.87038 0.00475 0.00830 0.00610 0.01452 1.88490 A12 1.87012 0.00489 0.00834 0.00636 0.01481 1.88494 A13 2.23213 -0.00474 -0.01732 0.00614 -0.01119 2.22094 A14 1.98071 0.00139 0.00361 -0.00132 0.00230 1.98300 A15 2.07035 0.00335 0.01371 -0.00482 0.00889 2.07924 A16 2.11898 -0.00032 0.00438 -0.00735 -0.00298 2.11601 A17 2.15610 -0.00210 -0.00274 -0.00688 -0.00962 2.14648 A18 2.00810 0.00242 -0.00164 0.01424 0.01260 2.02070 A19 2.23162 -0.00467 -0.01723 0.00625 -0.01097 2.22064 A20 1.98097 0.00138 0.00356 -0.00128 0.00229 1.98326 A21 2.07060 0.00330 0.01366 -0.00498 0.00869 2.07928 A22 2.11895 -0.00032 0.00438 -0.00734 -0.00296 2.11599 A23 2.15602 -0.00209 -0.00272 -0.00687 -0.00959 2.14643 A24 2.00821 0.00241 -0.00166 0.01421 0.01255 2.02076 D1 3.13932 -0.00009 0.00043 -0.00109 -0.00065 3.13867 D2 -1.11803 0.00130 0.00344 0.00932 0.01289 -1.10514 D3 1.01134 0.00060 0.00180 0.00384 0.00571 1.01705 D4 1.10668 -0.00119 -0.00414 -0.00442 -0.00876 1.09791 D5 3.13251 0.00020 -0.00113 0.00599 0.00479 3.13730 D6 -1.02131 -0.00049 -0.00278 0.00051 -0.00239 -1.02370 D7 -1.01526 -0.00077 -0.00106 -0.00673 -0.00779 -1.02305 D8 1.01058 0.00062 0.00195 0.00368 0.00575 1.01633 D9 3.13994 -0.00008 0.00031 -0.00180 -0.00143 3.13852 D10 0.00488 0.00009 -0.00094 0.00103 0.00008 0.00497 D11 -3.13696 0.00008 -0.00088 0.00035 -0.00054 -3.13751 D12 2.14986 -0.00092 -0.00605 -0.00306 -0.00897 2.14088 D13 -0.99199 -0.00094 -0.00600 -0.00374 -0.00960 -1.00159 D14 -2.13306 0.00081 0.00712 -0.00437 0.00262 -2.13045 D15 1.00827 0.00079 0.00718 -0.00505 0.00199 1.01026 D16 -0.00039 0.00005 0.00007 0.00046 0.00053 0.00015 D17 3.14092 0.00005 0.00013 0.00076 0.00090 -3.14137 D18 -2.14455 0.00107 0.00503 0.00375 0.00867 -2.13588 D19 0.99676 0.00108 0.00509 0.00405 0.00903 1.00579 D20 2.14635 -0.00112 -0.00539 -0.00397 -0.00925 2.13710 D21 -0.99553 -0.00112 -0.00533 -0.00367 -0.00889 -1.00442 D22 3.14103 -0.00002 0.00011 -0.00064 -0.00053 3.14050 D23 -0.00055 -0.00001 0.00011 -0.00060 -0.00049 -0.00104 D24 -0.00030 0.00000 0.00006 0.00007 0.00013 -0.00017 D25 3.14131 0.00000 0.00005 0.00011 0.00016 3.14148 D26 3.14145 0.00001 0.00003 0.00025 0.00029 -3.14145 D27 0.00011 -0.00001 -0.00001 -0.00001 -0.00003 0.00008 D28 0.00015 0.00000 -0.00003 -0.00006 -0.00009 0.00006 D29 -3.14119 -0.00001 -0.00008 -0.00033 -0.00041 3.14159 Item Value Threshold Converged? Maximum Force 0.014113 0.000450 NO RMS Force 0.003803 0.000300 NO Maximum Displacement 0.172678 0.001800 NO RMS Displacement 0.052633 0.001200 NO Predicted change in Energy=-1.448305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991546 -2.097568 0.003314 2 6 0 1.661259 -3.476108 0.000214 3 1 0 1.315997 -1.535153 -0.865245 4 1 0 1.312398 -1.540998 0.877350 5 1 0 1.338932 -4.037533 0.870671 6 1 0 1.337549 -4.035083 -0.871329 7 6 0 -0.522607 -2.131207 0.000196 8 6 0 -1.294783 -3.194883 0.000437 9 1 0 -0.974930 -1.156333 -0.001591 10 1 0 -2.363251 -3.106296 -0.000958 11 1 0 -0.910245 -4.194673 0.002057 12 6 0 3.175100 -3.443010 -0.000904 13 6 0 3.947350 -2.379357 0.000636 14 1 0 3.627325 -4.417914 -0.003299 15 1 0 5.015807 -2.468014 -0.000506 16 1 0 3.562818 -1.379574 0.003023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532612 0.000000 3 H 1.084423 2.153029 0.000000 4 H 1.084737 2.153073 1.742608 0.000000 5 H 2.153242 1.084799 3.045626 2.496685 0.000000 6 H 2.153761 1.084817 2.500031 3.046141 1.742002 7 C 1.514530 2.564767 2.117719 2.117779 2.803058 8 C 2.536023 2.969390 3.212520 3.209627 2.898934 9 H 2.180132 3.511532 2.477448 2.480397 3.796855 10 H 3.503172 4.041465 4.092963 4.090473 3.915750 11 H 2.831018 2.670014 3.575111 3.570472 2.416191 12 C 2.564788 1.514202 2.800584 2.803326 2.117690 13 C 2.969207 2.535562 2.895937 2.900767 3.210975 14 H 3.511606 2.180005 3.794140 3.796192 2.478963 15 H 4.041277 3.502748 3.912365 3.917299 4.091668 16 H 2.669635 2.830440 2.413773 2.419689 3.572566 6 7 8 9 10 6 H 0.000000 7 C 2.800800 0.000000 8 C 2.897427 1.314406 0.000000 9 H 3.793574 1.074699 2.063492 0.000000 10 H 3.913580 2.082971 1.072134 2.393698 0.000000 11 H 2.416785 2.099562 1.071192 3.039031 1.815433 12 C 2.117731 3.923501 4.476765 4.738316 5.548576 13 C 3.211358 4.476840 5.305191 5.071946 6.352332 14 H 2.478530 4.738246 5.071781 5.640803 6.132482 15 H 4.091897 5.548645 6.352313 6.132653 7.406611 16 H 3.573240 4.153993 5.185715 4.543238 6.172509 11 12 13 14 15 11 H 0.000000 12 C 4.153920 0.000000 13 C 5.185712 1.314432 0.000000 14 H 4.543061 1.074686 2.063528 0.000000 15 H 6.172475 2.082983 1.072129 2.393741 0.000000 16 H 5.285175 2.099550 1.071185 3.039031 1.815459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350968 -0.681374 0.001739 2 6 0 -0.351173 0.680939 0.000331 3 1 0 0.039822 -1.250276 -0.867462 4 1 0 0.043469 -1.246415 0.875138 5 1 0 -0.042125 1.248799 0.871429 6 1 0 -0.040871 1.248450 -0.870573 7 6 0 1.863902 -0.611916 -0.001459 8 6 0 2.610696 0.469730 -0.000015 9 1 0 2.339162 -1.575813 -0.004441 10 1 0 3.680960 0.406449 -0.001600 11 1 0 2.202612 1.460140 0.002825 12 6 0 -1.863806 0.612035 -0.000707 13 6 0 -2.610675 -0.469592 -0.000370 14 1 0 -2.338971 1.575969 -0.001907 15 1 0 -3.680930 -0.406237 -0.001322 16 1 0 -2.202596 -1.460000 0.000798 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3866867 1.6784068 1.4891651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3781502843 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) = -231.688995765 A.U. after 10 cycles Convg = 0.3361D-08 -V/T = 2.0016 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 -0.003147257 -0.001708509 0.000067357 2 6 0.002866110 0.001307355 0.000047865 3 1 0.001189727 0.000603302 -0.001088115 4 1 0.001160481 0.000528558 0.000923597 5 1 -0.001101395 -0.000439516 0.000972245 6 1 -0.001117652 -0.000354208 -0.000980259 7 6 0.002529814 0.001522813 0.000063416 8 6 -0.001244897 -0.001316291 -0.000017617 9 1 -0.001672599 0.001017366 0.000008211 10 1 -0.001009292 0.000349661 -0.000025264 11 1 0.000674427 -0.000901433 0.000015673 12 6 -0.002398483 -0.001422545 0.000003750 13 6 0.001259670 0.001274869 0.000001064 14 1 0.001668197 -0.001024623 -0.000000949 15 1 0.001013638 -0.000343220 0.000003222 16 1 -0.000670486 0.000906421 0.000005804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003147257 RMS 0.001193468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002439781 RMS 0.000782481 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= -1.48D-03 DEPred=-1.45D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.4853D-01 3.0322D-01 Trust test= 1.02D+00 RLast= 1.01D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01435 0.01435 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03885 Eigenvalues --- 0.03893 0.05372 0.05459 0.09604 0.09643 Eigenvalues --- 0.13016 0.13020 0.15502 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16183 0.21990 0.22000 Eigenvalues --- 0.22228 0.26111 0.28517 0.29987 0.31344 Eigenvalues --- 0.31348 0.31350 0.31888 0.33469 0.33823 Eigenvalues --- 0.33875 0.33875 0.33875 0.34958 0.36299 Eigenvalues --- 0.60481 0.61483 RFO step: Lambda=-1.34645696D-04 EMin= 2.36823872D-03 Quartic linear search produced a step of -0.04743. Iteration 1 RMS(Cart)= 0.00454228 RMS(Int)= 0.00001673 Iteration 2 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89622 0.00075 0.00038 0.00150 0.00188 2.89809 R2 2.04926 0.00154 0.00019 0.00413 0.00433 2.05359 R3 2.04986 0.00136 0.00023 0.00354 0.00377 2.05362 R4 2.86205 0.00071 0.00168 -0.00090 0.00077 2.86282 R5 2.04997 0.00133 0.00022 0.00349 0.00371 2.05368 R6 2.05001 0.00130 0.00023 0.00337 0.00360 2.05361 R7 2.86143 0.00086 0.00167 -0.00041 0.00126 2.86269 R8 2.48387 0.00244 0.00009 0.00356 0.00365 2.48752 R9 2.03089 0.00163 0.00007 0.00427 0.00435 2.03523 R10 2.02604 0.00103 0.00024 0.00236 0.00260 2.02864 R11 2.02426 0.00108 -0.00010 0.00313 0.00303 2.02729 R12 2.48392 0.00243 0.00009 0.00354 0.00364 2.48755 R13 2.03086 0.00163 0.00007 0.00429 0.00436 2.03522 R14 2.02603 0.00104 0.00024 0.00237 0.00261 2.02864 R15 2.02425 0.00109 -0.00010 0.00314 0.00304 2.02729 A1 1.91148 -0.00062 -0.00043 -0.00404 -0.00448 1.90701 A2 1.91122 -0.00062 -0.00059 -0.00346 -0.00407 1.90715 A3 2.00081 0.00062 0.00221 -0.00041 0.00180 2.00261 A4 1.86582 0.00000 0.00016 -0.00388 -0.00375 1.86207 A5 1.88492 0.00030 -0.00068 0.00563 0.00495 1.88988 A6 1.88469 0.00030 -0.00080 0.00609 0.00529 1.88999 A7 1.91139 -0.00062 -0.00045 -0.00393 -0.00439 1.90700 A8 1.91209 -0.00071 -0.00039 -0.00485 -0.00524 1.90684 A9 2.00117 0.00062 0.00220 -0.00075 0.00146 2.00263 A10 1.86432 0.00008 -0.00014 -0.00176 -0.00192 1.86239 A11 1.88490 0.00028 -0.00069 0.00560 0.00491 1.88981 A12 1.88494 0.00034 -0.00070 0.00582 0.00512 1.89006 A13 2.22094 -0.00049 0.00053 -0.00291 -0.00238 2.21856 A14 1.98300 0.00135 -0.00011 0.00756 0.00746 1.99046 A15 2.07924 -0.00086 -0.00042 -0.00465 -0.00507 2.07417 A16 2.11601 -0.00015 0.00014 -0.00123 -0.00109 2.11491 A17 2.14648 -0.00023 0.00046 -0.00218 -0.00172 2.14476 A18 2.02070 0.00039 -0.00060 0.00342 0.00282 2.02351 A19 2.22064 -0.00043 0.00052 -0.00264 -0.00211 2.21853 A20 1.98326 0.00131 -0.00011 0.00739 0.00729 1.99055 A21 2.07928 -0.00088 -0.00041 -0.00476 -0.00517 2.07411 A22 2.11599 -0.00015 0.00014 -0.00120 -0.00106 2.11493 A23 2.14643 -0.00023 0.00045 -0.00216 -0.00171 2.14472 A24 2.02076 0.00038 -0.00060 0.00336 0.00277 2.02353 D1 3.13867 -0.00001 0.00003 0.00170 0.00173 3.14040 D2 -1.10514 -0.00068 -0.00061 -0.00549 -0.00608 -1.11121 D3 1.01705 -0.00034 -0.00027 -0.00210 -0.00236 1.01470 D4 1.09791 0.00070 0.00042 0.01072 0.01112 1.10903 D5 3.13730 0.00003 -0.00023 0.00353 0.00331 3.14061 D6 -1.02370 0.00037 0.00011 0.00692 0.00703 -1.01667 D7 -1.02305 0.00035 0.00037 0.00569 0.00605 -1.01700 D8 1.01633 -0.00032 -0.00027 -0.00150 -0.00176 1.01457 D9 3.13852 0.00001 0.00007 0.00189 0.00196 3.14048 D10 0.00497 -0.00001 0.00000 -0.00465 -0.00465 0.00031 D11 -3.13751 0.00000 0.00003 -0.00397 -0.00395 -3.14145 D12 2.14088 -0.00017 0.00043 -0.00592 -0.00550 2.13539 D13 -1.00159 -0.00016 0.00046 -0.00525 -0.00479 -1.00638 D14 -2.13045 0.00014 -0.00012 -0.00446 -0.00459 -2.13504 D15 1.01026 0.00015 -0.00009 -0.00378 -0.00388 1.00638 D16 0.00015 0.00003 -0.00003 0.00175 0.00172 0.00187 D17 -3.14137 0.00002 -0.00004 0.00145 0.00140 -3.13997 D18 -2.13588 0.00020 -0.00041 0.00313 0.00272 -2.13317 D19 1.00579 0.00019 -0.00043 0.00283 0.00240 1.00819 D20 2.13710 -0.00021 0.00044 -0.00066 -0.00022 2.13688 D21 -1.00442 -0.00022 0.00042 -0.00096 -0.00053 -1.00495 D22 3.14050 0.00003 0.00003 0.00092 0.00094 3.14144 D23 -0.00104 0.00002 0.00002 0.00067 0.00069 -0.00035 D24 -0.00017 0.00001 -0.00001 0.00021 0.00020 0.00003 D25 3.14148 0.00000 -0.00001 -0.00005 -0.00005 3.14142 D26 -3.14145 -0.00001 -0.00001 -0.00027 -0.00028 3.14145 D27 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D28 0.00006 0.00000 0.00000 0.00004 0.00005 0.00011 D29 3.14159 0.00001 0.00002 0.00022 0.00024 -3.14135 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.015685 0.001800 NO RMS Displacement 0.004545 0.001200 NO Predicted change in Energy=-7.123375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990866 -2.097575 0.001974 2 6 0 1.661711 -3.476673 0.000351 3 1 0 1.320397 -1.537569 -0.869087 4 1 0 1.320000 -1.539638 0.874534 5 1 0 1.333098 -4.036246 0.872096 6 1 0 1.331613 -4.034722 -0.871764 7 6 0 -0.523741 -2.129274 0.001488 8 6 0 -1.295883 -3.195362 0.000183 9 1 0 -0.983052 -1.155129 0.002502 10 1 0 -2.365724 -3.106664 0.000088 11 1 0 -0.907943 -4.195559 -0.001025 12 6 0 3.176251 -3.445003 -0.000699 13 6 0 3.948395 -2.378897 0.001597 14 1 0 3.635625 -4.419108 -0.003435 15 1 0 5.018238 -2.467561 0.000687 16 1 0 3.560413 -1.378724 0.004575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533606 0.000000 3 H 1.086713 2.152335 0.000000 4 H 1.086731 2.152456 1.743622 0.000000 5 H 2.152366 1.086760 3.045532 2.496643 0.000000 6 H 2.152223 1.086724 2.497179 3.045510 1.743861 7 C 1.514939 2.567428 2.123409 2.123502 2.800420 8 C 2.536604 2.970943 3.216960 3.216948 2.894626 9 H 2.187364 3.519140 2.492350 2.492456 3.797576 10 H 3.504991 4.044396 4.099392 4.099364 3.912264 11 H 2.829668 2.668318 3.575465 3.575507 2.410392 12 C 2.567387 1.514871 2.799393 2.800378 2.123335 13 C 2.970878 2.536540 2.893492 2.893931 3.216263 14 H 3.519132 2.187358 3.796433 3.797933 2.492943 15 H 4.044331 3.504936 3.910936 3.911728 4.098826 16 H 2.668206 2.829572 2.409603 2.408770 3.574346 6 7 8 9 10 6 H 0.000000 7 C 2.799221 0.000000 8 C 2.892845 1.316339 0.000000 9 H 3.796587 1.076999 2.064078 0.000000 10 H 3.910462 2.085232 1.073512 2.391710 0.000000 11 H 2.408249 2.101702 1.072797 3.041360 1.819566 12 C 2.123491 3.926970 4.479096 4.747983 5.552294 13 C 3.217462 4.479097 5.307454 5.081022 6.355922 14 H 2.492032 4.748019 5.081076 5.655597 6.143184 15 H 4.099801 5.552294 6.355928 6.143124 7.411569 16 H 3.576289 4.152548 5.184960 4.548965 6.172917 11 12 13 14 15 11 H 0.000000 12 C 4.152587 0.000000 13 C 5.185006 1.316356 0.000000 14 H 4.549065 1.076992 2.064052 0.000000 15 H 6.172973 2.085260 1.073512 2.391688 0.000000 16 H 5.282121 2.101695 1.072793 3.041325 1.819570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351786 -0.681334 0.000066 2 6 0 -0.351831 0.681336 0.000584 3 1 0 0.035713 -1.247700 -0.871871 4 1 0 0.036105 -1.248338 0.871752 5 1 0 -0.036665 1.247245 0.873203 6 1 0 -0.035188 1.248473 -0.870657 7 6 0 1.865203 -0.613440 -0.000353 8 6 0 2.611642 0.470800 0.000013 9 1 0 2.347668 -1.576329 -0.000851 10 1 0 3.683298 0.407700 -0.000208 11 1 0 2.199906 1.461439 0.000358 12 6 0 -1.865181 0.613475 -0.000533 13 6 0 -2.611621 -0.470785 0.000092 14 1 0 -2.347707 1.576324 -0.001757 15 1 0 -3.683278 -0.407717 -0.000692 16 1 0 -2.199844 -1.461402 0.001517 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3643509 1.6764798 1.4873093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1883495525 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) = -231.689068351 A.U. after 9 cycles Convg = 0.8619D-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 -0.000772090 0.000247122 -0.000012487 2 6 0.000737562 -0.000219155 0.000019590 3 1 -0.000015712 0.000007822 -0.000008968 4 1 -0.000030723 -0.000001344 0.000000388 5 1 0.000004177 -0.000016763 -0.000039469 6 1 0.000039141 -0.000026097 0.000020044 7 6 0.000501064 0.000550152 0.000035841 8 6 -0.000060692 -0.000339825 -0.000020411 9 1 -0.000100140 -0.000219634 0.000001547 10 1 0.000092238 0.000052766 -0.000002558 11 1 -0.000087423 0.000185098 0.000014881 12 6 -0.000445508 -0.000519524 -0.000001116 13 6 0.000046722 0.000323140 0.000005840 14 1 0.000094714 0.000211219 -0.000003578 15 1 -0.000093189 -0.000053808 0.000001271 16 1 0.000089857 -0.000181168 -0.000010815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772090 RMS 0.000238182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000640703 RMS 0.000129336 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= -7.26D-05 DEPred=-7.12D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.4853D-01 9.4195D-02 Trust test= 1.02D+00 RLast= 3.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00576 0.01427 0.01427 Eigenvalues --- 0.03068 0.03069 0.03069 0.03069 0.03874 Eigenvalues --- 0.03877 0.05387 0.05454 0.09483 0.09634 Eigenvalues --- 0.13029 0.13034 0.14256 0.16000 0.16000 Eigenvalues --- 0.16000 0.16057 0.16086 0.21929 0.21988 Eigenvalues --- 0.21999 0.26068 0.28509 0.29427 0.31338 Eigenvalues --- 0.31348 0.31350 0.31659 0.33466 0.33796 Eigenvalues --- 0.33875 0.33875 0.33875 0.36107 0.37613 Eigenvalues --- 0.60479 0.61173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.24487954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02264 -0.02264 Iteration 1 RMS(Cart)= 0.00102700 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89809 0.00064 0.00004 0.00211 0.00215 2.90025 R2 2.05359 0.00001 0.00010 0.00003 0.00013 2.05372 R3 2.05362 -0.00001 0.00009 -0.00004 0.00005 2.05367 R4 2.86282 -0.00035 0.00002 -0.00156 -0.00154 2.86128 R5 2.05368 -0.00002 0.00008 -0.00008 0.00000 2.05368 R6 2.05361 -0.00001 0.00008 -0.00006 0.00003 2.05364 R7 2.86269 -0.00031 0.00003 -0.00141 -0.00138 2.86131 R8 2.48752 0.00012 0.00008 0.00023 0.00031 2.48783 R9 2.03523 -0.00016 0.00010 -0.00043 -0.00033 2.03490 R10 2.02864 -0.00009 0.00006 -0.00028 -0.00023 2.02842 R11 2.02729 -0.00020 0.00007 -0.00057 -0.00050 2.02679 R12 2.48755 0.00010 0.00008 0.00020 0.00028 2.48783 R13 2.03522 -0.00015 0.00010 -0.00041 -0.00031 2.03491 R14 2.02864 -0.00009 0.00006 -0.00029 -0.00023 2.02842 R15 2.02729 -0.00020 0.00007 -0.00056 -0.00049 2.02679 A1 1.90701 -0.00006 -0.00010 -0.00011 -0.00021 1.90680 A2 1.90715 -0.00005 -0.00009 -0.00019 -0.00028 1.90687 A3 2.00261 0.00025 0.00004 0.00083 0.00087 2.00348 A4 1.86207 0.00003 -0.00008 -0.00010 -0.00019 1.86188 A5 1.88988 -0.00008 0.00011 -0.00009 0.00002 1.88990 A6 1.88999 -0.00010 0.00012 -0.00040 -0.00028 1.88971 A7 1.90700 -0.00005 -0.00010 -0.00012 -0.00022 1.90678 A8 1.90684 -0.00002 -0.00012 0.00005 -0.00007 1.90677 A9 2.00263 0.00023 0.00003 0.00084 0.00088 2.00351 A10 1.86239 0.00001 -0.00004 -0.00040 -0.00044 1.86195 A11 1.88981 -0.00008 0.00011 -0.00010 0.00001 1.88982 A12 1.89006 -0.00010 0.00012 -0.00037 -0.00025 1.88981 A13 2.21856 -0.00005 -0.00005 -0.00035 -0.00040 2.21815 A14 1.99046 0.00021 0.00017 0.00146 0.00163 1.99209 A15 2.07417 -0.00016 -0.00011 -0.00111 -0.00122 2.07295 A16 2.11491 -0.00009 -0.00002 -0.00063 -0.00065 2.11426 A17 2.14476 0.00006 -0.00004 0.00027 0.00023 2.14499 A18 2.02351 0.00003 0.00006 0.00036 0.00042 2.02394 A19 2.21853 -0.00004 -0.00005 -0.00030 -0.00035 2.21818 A20 1.99055 0.00020 0.00016 0.00138 0.00154 1.99209 A21 2.07411 -0.00016 -0.00012 -0.00108 -0.00119 2.07292 A22 2.11493 -0.00010 -0.00002 -0.00065 -0.00068 2.11426 A23 2.14472 0.00007 -0.00004 0.00031 0.00027 2.14499 A24 2.02353 0.00003 0.00006 0.00035 0.00041 2.02394 D1 3.14040 0.00001 0.00004 0.00080 0.00084 3.14124 D2 -1.11121 -0.00002 -0.00014 0.00028 0.00014 -1.11107 D3 1.01470 -0.00002 -0.00005 0.00043 0.00037 1.01507 D4 1.10903 0.00003 0.00025 0.00109 0.00134 1.11038 D5 3.14061 0.00000 0.00007 0.00057 0.00065 3.14125 D6 -1.01667 0.00000 0.00016 0.00072 0.00088 -1.01579 D7 -1.01700 0.00003 0.00014 0.00118 0.00132 -1.01569 D8 1.01457 0.00000 -0.00004 0.00066 0.00062 1.01519 D9 3.14048 0.00001 0.00004 0.00081 0.00085 3.14133 D10 0.00031 0.00000 -0.00011 0.00036 0.00026 0.00057 D11 -3.14145 0.00000 -0.00009 0.00058 0.00049 -3.14097 D12 2.13539 0.00003 -0.00012 0.00072 0.00060 2.13599 D13 -1.00638 0.00003 -0.00011 0.00094 0.00083 -1.00555 D14 -2.13504 -0.00003 -0.00010 0.00035 0.00024 -2.13479 D15 1.00638 -0.00002 -0.00009 0.00056 0.00047 1.00685 D16 0.00187 -0.00001 0.00004 -0.00156 -0.00152 0.00034 D17 -3.13997 -0.00001 0.00003 -0.00136 -0.00133 -3.14129 D18 -2.13317 -0.00004 0.00006 -0.00191 -0.00185 -2.13502 D19 1.00819 -0.00004 0.00005 -0.00171 -0.00165 1.00653 D20 2.13688 0.00004 0.00000 -0.00120 -0.00120 2.13568 D21 -1.00495 0.00004 -0.00001 -0.00099 -0.00101 -1.00596 D22 3.14144 0.00000 0.00002 0.00020 0.00022 -3.14152 D23 -0.00035 0.00001 0.00002 0.00054 0.00055 0.00020 D24 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D25 3.14142 0.00001 0.00000 0.00031 0.00031 -3.14145 D26 3.14145 0.00000 -0.00001 0.00007 0.00006 3.14151 D27 -0.00001 -0.00001 0.00000 -0.00019 -0.00019 -0.00020 D28 0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D29 -3.14135 -0.00001 0.00001 -0.00040 -0.00039 3.14144 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.002638 0.001800 NO RMS Displacement 0.001027 0.001200 YES Predicted change in Energy=-2.355754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990089 -2.097271 0.001926 2 6 0 1.662415 -3.476912 -0.000186 3 1 0 1.319599 -1.536749 -0.868899 4 1 0 1.319176 -1.539551 0.874675 5 1 0 1.333182 -4.037277 0.870817 6 1 0 1.333009 -4.034671 -0.872766 7 6 0 -0.523708 -2.128713 0.001687 8 6 0 -1.295685 -3.195124 0.000493 9 1 0 -0.984374 -1.155400 0.002563 10 1 0 -2.365371 -3.106002 0.000371 11 1 0 -0.907825 -4.195067 -0.000298 12 6 0 3.176229 -3.445509 -0.000310 13 6 0 3.948261 -2.379138 0.001537 14 1 0 3.636874 -4.418831 -0.002093 15 1 0 5.017941 -2.468317 0.001324 16 1 0 3.560454 -1.379174 0.003222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534744 0.000000 3 H 1.086783 2.153234 0.000000 4 H 1.086757 2.153268 1.743576 0.000000 5 H 2.153209 1.086761 3.046216 2.497768 0.000000 6 H 2.153183 1.086738 2.497961 3.046205 1.743585 7 C 1.514124 2.568420 2.122763 2.122603 2.801079 8 C 2.535754 2.971492 3.216483 3.215994 2.894414 9 H 2.187607 3.520642 2.492622 2.492889 3.798703 10 H 3.503806 4.044829 4.098438 4.098056 3.912064 11 H 2.828928 2.668685 3.575268 3.574476 2.409534 12 C 2.568454 1.514139 2.800871 2.801235 2.122704 13 C 2.971570 2.535784 2.894329 2.894713 3.216163 14 H 3.520672 2.187625 3.798357 3.798777 2.492901 15 H 4.044906 3.503829 3.911884 3.912315 4.098182 16 H 2.668790 2.828970 2.409741 2.410079 3.574769 6 7 8 9 10 6 H 0.000000 7 C 2.800847 0.000000 8 C 2.894383 1.316504 0.000000 9 H 3.798245 1.076825 2.063345 0.000000 10 H 3.911881 2.084903 1.073392 2.389981 0.000000 11 H 2.410034 2.101754 1.072531 3.040632 1.819479 12 C 2.122675 3.927275 4.478918 4.749234 5.551990 13 C 3.216323 4.478975 5.307052 5.082167 6.355335 14 H 2.492679 4.749222 5.082088 5.657380 6.144142 15 H 4.098319 5.552045 6.355322 6.144228 7.410799 16 H 3.574987 4.152372 5.184571 4.550334 6.172305 11 12 13 14 15 11 H 0.000000 12 C 4.152268 0.000000 13 C 5.184513 1.316504 0.000000 14 H 4.550205 1.076826 2.063328 0.000000 15 H 6.172226 2.084900 1.073391 2.389950 0.000000 16 H 5.281551 2.101756 1.072532 3.040622 1.819479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352768 -0.681505 0.000057 2 6 0 -0.352738 0.681470 -0.000048 3 1 0 0.036860 -1.248580 -0.871564 4 1 0 0.037324 -1.248278 0.872012 5 1 0 -0.037104 1.248380 0.871752 6 1 0 -0.036976 1.248289 -0.871833 7 6 0 1.865362 -0.613449 -0.000177 8 6 0 2.611314 0.471326 0.000144 9 1 0 2.349439 -1.575333 -0.000715 10 1 0 3.682843 0.408109 -0.000135 11 1 0 2.199376 1.461594 0.000805 12 6 0 -1.865349 0.613452 -0.000176 13 6 0 -2.611357 -0.471285 0.000156 14 1 0 -2.349407 1.575348 -0.000545 15 1 0 -3.682881 -0.408009 0.000100 16 1 0 -2.199472 -1.461576 0.000389 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3603628 1.6764844 1.4872395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1855260935 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) = -231.689070574 A.U. after 8 cycles Convg = 0.4242D-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 -0.000050307 0.000102537 0.000001202 2 6 0.000066022 -0.000075465 0.000007008 3 1 0.000013596 -0.000034543 0.000019895 4 1 0.000045117 -0.000025448 -0.000007476 5 1 -0.000026005 0.000019299 -0.000012428 6 1 -0.000036031 0.000014354 0.000000660 7 6 -0.000012255 -0.000058418 -0.000023112 8 6 0.000008338 0.000011759 0.000011301 9 1 0.000029582 -0.000025050 -0.000000191 10 1 -0.000009202 -0.000007513 0.000003211 11 1 -0.000023689 0.000010164 -0.000009605 12 6 0.000009085 0.000056300 0.000008484 13 6 -0.000014293 -0.000009571 -0.000010896 14 1 -0.000032937 0.000024247 0.000005049 15 1 0.000010049 0.000007474 -0.000001780 16 1 0.000022932 -0.000010127 0.000008678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102537 RMS 0.000030109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071601 RMS 0.000022020 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= -2.22D-06 DEPred=-2.36D-06 R= 9.44D-01 SS= 1.41D+00 RLast= 6.58D-03 DXNew= 8.4853D-01 1.9737D-02 Trust test= 9.44D-01 RLast= 6.58D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00238 0.00575 0.01425 0.01426 Eigenvalues --- 0.03069 0.03069 0.03069 0.03082 0.03868 Eigenvalues --- 0.03877 0.05376 0.05433 0.08978 0.09642 Eigenvalues --- 0.13029 0.13044 0.15234 0.15977 0.16000 Eigenvalues --- 0.16000 0.16002 0.16069 0.21985 0.22000 Eigenvalues --- 0.23178 0.26175 0.28527 0.30297 0.31348 Eigenvalues --- 0.31349 0.31407 0.31735 0.33458 0.33858 Eigenvalues --- 0.33875 0.33875 0.33875 0.36136 0.36666 Eigenvalues --- 0.60477 0.61015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.64627807D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94502 0.05814 -0.00316 Iteration 1 RMS(Cart)= 0.00036610 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90025 -0.00002 -0.00011 0.00013 0.00001 2.90026 R2 2.05372 -0.00003 0.00001 -0.00009 -0.00009 2.05363 R3 2.05367 -0.00001 0.00001 -0.00003 -0.00002 2.05366 R4 2.86128 0.00001 0.00009 -0.00013 -0.00005 2.86123 R5 2.05368 -0.00001 0.00001 -0.00005 -0.00004 2.05364 R6 2.05364 0.00000 0.00001 0.00000 0.00001 2.05364 R7 2.86131 0.00000 0.00008 -0.00016 -0.00008 2.86123 R8 2.48783 0.00000 -0.00001 0.00002 0.00002 2.48785 R9 2.03490 -0.00004 0.00003 -0.00015 -0.00011 2.03479 R10 2.02842 0.00001 0.00002 -0.00001 0.00001 2.02843 R11 2.02679 -0.00002 0.00004 -0.00011 -0.00007 2.02672 R12 2.48783 0.00000 0.00000 0.00002 0.00001 2.48784 R13 2.03491 -0.00004 0.00003 -0.00015 -0.00012 2.03479 R14 2.02842 0.00001 0.00002 -0.00001 0.00001 2.02843 R15 2.02679 -0.00002 0.00004 -0.00011 -0.00007 2.02672 A1 1.90680 -0.00001 0.00000 -0.00023 -0.00023 1.90657 A2 1.90687 -0.00003 0.00000 -0.00031 -0.00030 1.90657 A3 2.00348 -0.00002 -0.00004 -0.00002 -0.00006 2.00342 A4 1.86188 0.00000 0.00000 0.00003 0.00003 1.86191 A5 1.88990 0.00002 0.00001 0.00016 0.00018 1.89008 A6 1.88971 0.00004 0.00003 0.00037 0.00040 1.89011 A7 1.90678 -0.00001 0.00000 -0.00020 -0.00020 1.90659 A8 1.90677 -0.00002 -0.00001 -0.00020 -0.00021 1.90656 A9 2.00351 -0.00003 -0.00004 -0.00005 -0.00010 2.00341 A10 1.86195 0.00000 0.00002 -0.00005 -0.00003 1.86192 A11 1.88982 0.00003 0.00001 0.00022 0.00024 1.89006 A12 1.88981 0.00004 0.00003 0.00028 0.00031 1.89012 A13 2.21815 0.00007 0.00001 0.00027 0.00029 2.21844 A14 1.99209 -0.00005 -0.00007 -0.00012 -0.00018 1.99190 A15 2.07295 -0.00002 0.00005 -0.00016 -0.00011 2.07284 A16 2.11426 0.00000 0.00003 -0.00007 -0.00004 2.11423 A17 2.14499 0.00002 -0.00002 0.00014 0.00012 2.14511 A18 2.02394 -0.00002 -0.00001 -0.00007 -0.00008 2.02385 A19 2.21818 0.00006 0.00001 0.00024 0.00025 2.21843 A20 1.99209 -0.00005 -0.00006 -0.00013 -0.00019 1.99190 A21 2.07292 -0.00001 0.00005 -0.00012 -0.00007 2.07285 A22 2.11426 0.00000 0.00003 -0.00007 -0.00003 2.11422 A23 2.14499 0.00002 -0.00002 0.00014 0.00012 2.14511 A24 2.02394 -0.00002 -0.00001 -0.00007 -0.00008 2.02385 D1 3.14124 0.00000 -0.00004 0.00023 0.00019 3.14143 D2 -1.11107 -0.00002 -0.00003 -0.00005 -0.00007 -1.11114 D3 1.01507 -0.00001 -0.00003 0.00013 0.00010 1.01517 D4 1.11038 0.00002 -0.00004 0.00050 0.00046 1.11083 D5 3.14125 0.00000 -0.00003 0.00022 0.00019 3.14145 D6 -1.01579 0.00002 -0.00003 0.00040 0.00037 -1.01542 D7 -1.01569 0.00000 -0.00005 0.00026 0.00021 -1.01548 D8 1.01519 -0.00002 -0.00004 -0.00002 -0.00006 1.01514 D9 3.14133 0.00000 -0.00004 0.00016 0.00012 3.14145 D10 0.00057 0.00000 -0.00003 -0.00044 -0.00047 0.00010 D11 -3.14097 0.00000 -0.00004 -0.00059 -0.00063 3.14159 D12 2.13599 -0.00002 -0.00005 -0.00062 -0.00067 2.13531 D13 -1.00555 -0.00002 -0.00006 -0.00077 -0.00083 -1.00638 D14 -2.13479 0.00002 -0.00003 -0.00031 -0.00034 -2.13514 D15 1.00685 0.00002 -0.00004 -0.00046 -0.00050 1.00635 D16 0.00034 0.00000 0.00009 -0.00019 -0.00010 0.00024 D17 -3.14129 0.00000 0.00008 -0.00016 -0.00009 -3.14138 D18 -2.13502 0.00002 0.00011 -0.00006 0.00005 -2.13497 D19 1.00653 0.00002 0.00010 -0.00004 0.00006 1.00659 D20 2.13568 -0.00002 0.00007 -0.00027 -0.00020 2.13547 D21 -1.00596 -0.00002 0.00005 -0.00024 -0.00019 -1.00615 D22 -3.14152 0.00000 -0.00001 -0.00016 -0.00017 3.14150 D23 0.00020 -0.00001 -0.00003 -0.00029 -0.00032 -0.00012 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D25 -3.14145 -0.00001 -0.00002 -0.00013 -0.00015 3.14158 D26 3.14151 0.00000 0.00000 0.00006 0.00005 3.14156 D27 -0.00020 0.00001 0.00001 0.00021 0.00022 0.00002 D28 -0.00004 0.00000 0.00001 0.00003 0.00004 0.00000 D29 3.14144 0.00001 0.00002 0.00019 0.00021 -3.14154 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001527 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-9.871738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5347 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5141 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0868 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5141 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0725 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2514 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2556 -DE/DX = 0.0 ! ! A3 A(2,1,7) 114.791 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6781 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.2834 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.2723 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.2507 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.2501 -DE/DX = 0.0 ! ! A9 A(1,2,12) 114.7924 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6818 -DE/DX = 0.0 ! ! A11 A(5,2,12) 108.279 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.2781 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.0907 -DE/DX = 0.0001 ! ! A14 A(1,7,9) 114.1381 -DE/DX = -0.0001 ! ! A15 A(8,7,9) 118.7711 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1382 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.8988 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.963 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.0922 -DE/DX = 0.0001 ! ! A20 A(2,12,14) 114.1384 -DE/DX = -0.0001 ! ! A21 A(13,12,14) 118.7694 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.138 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.8989 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.963 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9796 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -63.6596 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.1592 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 63.6198 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 179.9806 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.2006 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.1946 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.1661 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 179.9849 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 0.0326 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 180.0359 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 122.383 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -57.6138 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -122.3147 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 57.6885 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 0.0197 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -179.9828 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -122.3274 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 57.6701 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 122.3652 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -57.6372 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 180.0042 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.0114 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.0008 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 180.008 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.9952 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.0115 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0022 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990089 -2.097271 0.001926 2 6 0 1.662415 -3.476912 -0.000186 3 1 0 1.319599 -1.536749 -0.868899 4 1 0 1.319176 -1.539551 0.874675 5 1 0 1.333182 -4.037277 0.870817 6 1 0 1.333009 -4.034671 -0.872766 7 6 0 -0.523708 -2.128713 0.001687 8 6 0 -1.295685 -3.195124 0.000493 9 1 0 -0.984374 -1.155400 0.002563 10 1 0 -2.365371 -3.106002 0.000371 11 1 0 -0.907825 -4.195067 -0.000298 12 6 0 3.176229 -3.445509 -0.000310 13 6 0 3.948261 -2.379138 0.001537 14 1 0 3.636874 -4.418831 -0.002093 15 1 0 5.017941 -2.468317 0.001324 16 1 0 3.560454 -1.379174 0.003222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534744 0.000000 3 H 1.086783 2.153234 0.000000 4 H 1.086757 2.153268 1.743576 0.000000 5 H 2.153209 1.086761 3.046216 2.497768 0.000000 6 H 2.153183 1.086738 2.497961 3.046205 1.743585 7 C 1.514124 2.568420 2.122763 2.122603 2.801079 8 C 2.535754 2.971492 3.216483 3.215994 2.894414 9 H 2.187607 3.520642 2.492622 2.492889 3.798703 10 H 3.503806 4.044829 4.098438 4.098056 3.912064 11 H 2.828928 2.668685 3.575268 3.574476 2.409534 12 C 2.568454 1.514139 2.800871 2.801235 2.122704 13 C 2.971570 2.535784 2.894329 2.894713 3.216163 14 H 3.520672 2.187625 3.798357 3.798777 2.492901 15 H 4.044906 3.503829 3.911884 3.912315 4.098182 16 H 2.668790 2.828970 2.409741 2.410079 3.574769 6 7 8 9 10 6 H 0.000000 7 C 2.800847 0.000000 8 C 2.894383 1.316504 0.000000 9 H 3.798245 1.076825 2.063345 0.000000 10 H 3.911881 2.084903 1.073392 2.389981 0.000000 11 H 2.410034 2.101754 1.072531 3.040632 1.819479 12 C 2.122675 3.927275 4.478918 4.749234 5.551990 13 C 3.216323 4.478975 5.307052 5.082167 6.355335 14 H 2.492679 4.749222 5.082088 5.657380 6.144142 15 H 4.098319 5.552045 6.355322 6.144228 7.410799 16 H 3.574987 4.152372 5.184571 4.550334 6.172305 11 12 13 14 15 11 H 0.000000 12 C 4.152268 0.000000 13 C 5.184513 1.316504 0.000000 14 H 4.550205 1.076826 2.063328 0.000000 15 H 6.172226 2.084900 1.073391 2.389950 0.000000 16 H 5.281551 2.101756 1.072532 3.040622 1.819479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352768 -0.681505 0.000057 2 6 0 -0.352738 0.681470 -0.000048 3 1 0 0.036860 -1.248580 -0.871564 4 1 0 0.037324 -1.248278 0.872012 5 1 0 -0.037104 1.248380 0.871752 6 1 0 -0.036976 1.248289 -0.871833 7 6 0 1.865362 -0.613449 -0.000177 8 6 0 2.611314 0.471326 0.000144 9 1 0 2.349439 -1.575333 -0.000715 10 1 0 3.682843 0.408109 -0.000135 11 1 0 2.199376 1.461594 0.000805 12 6 0 -1.865349 0.613452 -0.000176 13 6 0 -2.611357 -0.471285 0.000156 14 1 0 -2.349407 1.575348 -0.000545 15 1 0 -3.682881 -0.408009 0.000100 16 1 0 -2.199472 -1.461576 0.000389 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3603628 1.6764844 1.4872395 ********************************************************************** 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 -- -11.17448 -11.17440 -11.16874 -11.16850 -11.15612 Alpha occ. eigenvalues -- -11.15609 -1.10123 -1.05053 -0.97102 -0.88852 Alpha occ. eigenvalues -- -0.76700 -0.72460 -0.66168 -0.62848 -0.62774 Alpha occ. eigenvalues -- -0.57907 -0.57490 -0.51287 -0.49859 -0.48695 Alpha occ. eigenvalues -- -0.45711 -0.36700 -0.35810 Alpha virt. eigenvalues -- 0.19332 0.19659 0.27681 0.28660 0.30995 Alpha virt. eigenvalues -- 0.32067 0.33535 0.34754 0.36333 0.38517 Alpha virt. eigenvalues -- 0.38786 0.40721 0.40768 0.52213 0.52838 Alpha virt. eigenvalues -- 0.58768 0.63455 0.89153 0.89323 0.92647 Alpha virt. eigenvalues -- 0.95011 0.98932 0.99538 1.06352 1.08505 Alpha virt. eigenvalues -- 1.08905 1.09260 1.11357 1.12392 1.12933 Alpha virt. eigenvalues -- 1.19938 1.26697 1.27503 1.32667 1.34246 Alpha virt. eigenvalues -- 1.35922 1.39649 1.39908 1.43163 1.46125 Alpha virt. eigenvalues -- 1.48549 1.51029 1.51823 1.63342 1.65248 Alpha virt. eigenvalues -- 1.73454 1.75687 2.00396 2.02914 2.21532 Alpha virt. eigenvalues -- 2.71092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433005 0.253833 0.384250 0.384236 -0.043975 -0.043981 2 C 0.253833 5.432989 -0.043976 -0.043966 0.384245 0.384244 3 H 0.384250 -0.043976 0.508641 -0.029543 0.003386 -0.002962 4 H 0.384236 -0.043966 -0.029543 0.508648 -0.002965 0.003386 5 H -0.043975 0.384245 0.003386 -0.002965 0.508641 -0.029539 6 H -0.043981 0.384244 -0.002962 0.003386 -0.029539 0.508629 7 C 0.277194 -0.068903 -0.048099 -0.048127 -0.000251 -0.000253 8 C -0.070172 -0.005782 0.000966 0.000962 0.000894 0.000899 9 H -0.042479 0.002374 -0.000716 -0.000711 -0.000004 -0.000004 10 H 0.002533 0.000057 -0.000051 -0.000051 -0.000017 -0.000017 11 H -0.002795 0.000769 0.000052 0.000053 0.000415 0.000414 12 C -0.068896 0.277204 -0.000254 -0.000251 -0.048111 -0.048109 13 C -0.005779 -0.070166 0.000897 0.000896 0.000963 0.000966 14 H 0.002374 -0.042478 -0.000004 -0.000004 -0.000713 -0.000715 15 H 0.000057 0.002533 -0.000017 -0.000017 -0.000051 -0.000051 16 H 0.000770 -0.002795 0.000415 0.000414 0.000052 0.000053 7 8 9 10 11 12 1 C 0.277194 -0.070172 -0.042479 0.002533 -0.002795 -0.068896 2 C -0.068903 -0.005782 0.002374 0.000057 0.000769 0.277204 3 H -0.048099 0.000966 -0.000716 -0.000051 0.000052 -0.000254 4 H -0.048127 0.000962 -0.000711 -0.000051 0.000053 -0.000251 5 H -0.000251 0.000894 -0.000004 -0.000017 0.000415 -0.048111 6 H -0.000253 0.000899 -0.000004 -0.000017 0.000414 -0.048109 7 C 5.232789 0.547252 0.404354 -0.051211 -0.051221 0.003221 8 C 0.547252 5.208997 -0.044715 0.397385 0.399118 0.000026 9 H 0.404354 -0.044715 0.462428 -0.002735 0.002246 -0.000038 10 H -0.051211 0.397385 -0.002735 0.465037 -0.022275 0.000000 11 H -0.051221 0.399118 0.002246 -0.022275 0.465832 0.000024 12 C 0.003221 0.000026 -0.000038 0.000000 0.000024 5.232770 13 C 0.000026 -0.000006 0.000003 0.000000 -0.000001 0.547252 14 H -0.000038 0.000003 0.000000 0.000000 0.000004 0.404353 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051212 16 H 0.000024 -0.000001 0.000004 0.000000 0.000000 -0.051220 13 14 15 16 1 C -0.005779 0.002374 0.000057 0.000770 2 C -0.070166 -0.042478 0.002533 -0.002795 3 H 0.000897 -0.000004 -0.000017 0.000415 4 H 0.000896 -0.000004 -0.000017 0.000414 5 H 0.000963 -0.000713 -0.000051 0.000052 6 H 0.000966 -0.000715 -0.000051 0.000053 7 C 0.000026 -0.000038 0.000000 0.000024 8 C -0.000006 0.000003 0.000000 -0.000001 9 H 0.000003 0.000000 0.000000 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000004 0.000000 0.000000 12 C 0.547252 0.404353 -0.051212 -0.051220 13 C 5.208993 -0.044720 0.397386 0.399116 14 H -0.044720 0.462436 -0.002735 0.002247 15 H 0.397386 -0.002735 0.465038 -0.022275 16 H 0.399116 0.002247 -0.022275 0.465834 Mulliken atomic charges: 1 1 C -0.460175 2 C -0.460184 3 H 0.227015 4 H 0.227040 5 H 0.227029 6 H 0.227043 7 C -0.196757 8 C -0.435826 9 H 0.219993 10 H 0.211343 11 H 0.207365 12 C -0.196760 13 C -0.435824 14 H 0.219990 15 H 0.211343 16 H 0.207364 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006120 2 C -0.006112 7 C 0.023235 8 C -0.017117 12 C 0.023230 13 C -0.017117 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.0928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3133 YY= -35.9374 ZZ= -42.4113 XY= -0.3917 XZ= 0.0001 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5740 YY= 2.9499 ZZ= -3.5239 XY= -0.3917 XZ= 0.0001 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0003 ZZZ= 0.0005 XYY= 0.0002 XXY= 0.0000 XXZ= -0.0042 XZZ= 0.0001 YZZ= 0.0000 YYZ= -0.0003 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.3692 YYYY= -164.3907 ZZZZ= -56.7011 XXXY= 0.1306 XXXZ= -0.0098 YYYX= -3.2508 YYYZ= 0.0028 ZZZX= 0.0004 ZZZY= -0.0004 XXYY= -168.3042 XXZZ= -184.6113 YYZZ= -37.7109 XXYZ= 0.0032 YYXZ= 0.0017 ZZXY= -0.1467 N-N= 2.171855260935D+02 E-N=-9.725169873390D+02 KE= 2.312752211206D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||hexadiene app 0||0,1|C,0.9900888084,-2.097270 7292,0.0019255962|C,1.6624152897,-3.476912443,-0.0001861525|H,1.319599 3661,-1.5367491154,-0.8688985777|H,1.3191760071,-1.5395511076,0.874675 2166|H,1.3331821335,-4.0372767541,0.8708168342|H,1.3330088594,-4.03467 0641,-0.8727660123|C,-0.5237084099,-2.1287126991,0.0016873898|C,-1.295 685357,-3.1951236981,0.000492688|H,-0.9843740243,-1.1553998506,0.00256 34974|H,-2.3653714947,-3.1060018169,0.000371021|H,-0.9078252016,-4.195 0670525,-0.0002978062|C,3.1762285326,-3.4455086118,-0.0003099455|C,3.9 482606275,-2.3791379775,0.0015373698|H,3.6368744885,-4.4188313894,-0.0 020931864|H,5.017940707,-2.4683174611,0.0013240047|H,3.5604541876,-1.3 791741128,0.003221593||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6890 706|RMSD=4.242e-009|RMSF=3.011e-005|Dipole=-0.0000088,0.0000096,-0.000 0043|Quadrupole=0.4137316,2.2062171,-2.6199487,-0.2481708,-0.0005094,0 .0064894|PG=C01 [X(C6H10)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 18:05:21 2013.