Entering Link 1 = C:\G09W\l1.exe PID= 2344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jmgau4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44181 1.4063 -0.4495 H 0.9471 1.12543 -1.34988 C 0.56326 0.52607 0.8083 H 0.48023 1.13862 1.68168 H 1.51256 0.03239 0.80783 C -0.56207 -0.52523 0.80974 H -0.47768 -1.13682 1.68366 H -1.51137 -0.03154 0.8102 C -0.30503 2.53664 -0.41598 H -0.81031 2.81752 0.48441 H -0.38941 3.14823 -1.2899 C -0.44256 -1.40683 -0.44728 H -0.94924 -1.12695 -1.34719 C 0.30433 -2.53714 -0.41367 H 0.38737 -3.14968 -1.28705 H 0.81101 -2.81703 0.48624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 30.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -90.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) -30.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -150.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 0.0002 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) -179.9998 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 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 0.441813 1.406304 -0.449497 2 1 0 0.947101 1.125432 -1.349884 3 6 0 0.563262 0.526073 0.808295 4 1 0 0.480228 1.138617 1.681676 5 1 0 1.512564 0.032387 0.807832 6 6 0 -0.562068 -0.525227 0.809739 7 1 0 -0.477685 -1.136816 1.683660 8 1 0 -1.511370 -0.031541 0.810202 9 6 0 -0.305029 2.536645 -0.415978 10 1 0 -0.810314 2.817519 0.484409 11 1 0 -0.389414 3.148233 -1.289900 12 6 0 -0.442561 -1.406834 -0.447276 13 1 0 -0.949238 -1.126945 -1.347188 14 6 0 0.304333 -2.537138 -0.413674 15 1 0 0.387366 -3.149683 -1.287055 16 1 0 0.811011 -2.817025 0.486237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.067328 1.070000 0.000000 5 H 2.148263 2.483995 1.070000 1.747303 0.000000 6 C 2.514809 3.109057 1.540000 2.148263 2.148263 7 H 3.444314 4.043534 2.148263 2.468846 2.468846 8 H 2.732978 3.471114 2.148263 2.468846 3.024610 9 C 1.355200 2.105120 2.509019 2.640315 3.327561 10 H 2.105120 3.052261 2.691159 2.432624 3.641061 11 H 2.105120 2.425200 3.490808 3.691219 4.210285 12 C 2.948875 3.026256 2.514809 3.444314 2.732978 13 H 3.026256 2.944369 3.109057 4.043534 3.471114 14 C 3.946000 3.834586 3.308098 4.234691 3.091012 15 H 4.632654 4.312059 4.234692 5.216465 3.972429 16 H 4.341476 4.351187 3.367700 4.145552 2.952075 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 3.308098 4.234691 3.091012 0.000000 10 H 3.367702 4.145553 2.952078 1.070000 0.000000 11 H 4.234690 5.216464 3.972427 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 3.946000 4.341478 13 H 2.272510 3.067328 2.483995 3.834586 4.351189 14 C 2.509019 2.640315 3.327561 5.110244 5.542683 15 H 3.490808 3.691218 4.210284 5.794179 6.338771 16 H 2.691159 2.432624 3.641061 5.542682 5.863172 11 12 13 14 15 11 H 0.000000 12 C 4.632653 0.000000 13 H 4.312057 1.070000 0.000000 14 C 5.794178 1.355200 2.105120 0.000000 15 H 6.345640 2.105120 2.425200 1.070000 0.000000 16 H 6.338769 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399734 -0.449031 -0.463369 2 1 0 -1.111748 -1.349180 -0.965062 3 6 0 -0.517097 0.808374 -0.570535 4 1 0 -1.130358 1.682025 -0.496075 5 1 0 -0.009138 0.808374 -1.512277 6 6 0 0.517097 0.808373 0.570536 7 1 0 1.130358 1.682024 0.496076 8 1 0 0.009138 0.808373 1.512278 9 6 0 -2.541202 -0.415471 0.266352 10 1 0 -2.829189 0.484679 0.768043 11 1 0 -3.154461 -1.289123 0.340814 12 6 0 1.399734 -0.449032 0.463369 13 1 0 1.111748 -1.349181 0.965061 14 6 0 2.541202 -0.415471 -0.266353 15 1 0 3.154463 -1.289121 -0.340812 16 1 0 2.829187 0.484679 -0.768046 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248803 1.8528589 1.7493310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2057058836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682482827 A.U. after 11 cycles Convg = 0.6015D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17647 -11.17629 -11.16488 -11.16471 -11.15955 Alpha occ. eigenvalues -- -11.15954 -1.09577 -1.03697 -0.96762 -0.86315 Alpha occ. eigenvalues -- -0.77419 -0.73697 -0.66542 -0.62912 -0.60754 Alpha occ. eigenvalues -- -0.56381 -0.54808 -0.54529 -0.50594 -0.47425 Alpha occ. eigenvalues -- -0.46346 -0.36030 -0.34450 Alpha virt. eigenvalues -- 0.17113 0.18823 0.27925 0.30531 0.30532 Alpha virt. eigenvalues -- 0.31342 0.34587 0.35414 0.37011 0.37081 Alpha virt. eigenvalues -- 0.38472 0.39187 0.45963 0.48691 0.50541 Alpha virt. eigenvalues -- 0.56628 0.57803 0.86386 0.88692 0.93412 Alpha virt. eigenvalues -- 0.95860 0.99130 1.01220 1.01952 1.03834 Alpha virt. eigenvalues -- 1.07560 1.07645 1.09131 1.10092 1.12918 Alpha virt. eigenvalues -- 1.19001 1.22582 1.30708 1.32056 1.34604 Alpha virt. eigenvalues -- 1.35079 1.37307 1.39722 1.39998 1.45333 Alpha virt. eigenvalues -- 1.46010 1.46183 1.58854 1.65434 1.66609 Alpha virt. eigenvalues -- 1.73755 1.78951 1.97056 2.09355 2.36041 Alpha virt. eigenvalues -- 2.51584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314278 0.399266 0.278371 -0.043628 -0.042345 -0.100187 2 H 0.399266 0.437617 -0.030615 0.001665 -0.001140 0.000431 3 C 0.278371 -0.030615 5.456798 0.389011 0.384401 0.244121 4 H -0.043628 0.001665 0.389011 0.490734 -0.021363 -0.042389 5 H -0.042345 -0.001140 0.384401 -0.021363 0.493192 -0.045012 6 C -0.100187 0.000431 0.244121 -0.042389 -0.045012 5.456798 7 H 0.004395 -0.000023 -0.042389 -0.001151 -0.000956 0.389011 8 H -0.001200 0.000100 -0.045012 -0.000956 0.003259 0.384401 9 C 0.523951 -0.039684 -0.090496 -0.000614 0.002709 0.000750 10 H -0.054184 0.001942 -0.001953 0.001569 0.000056 0.000207 11 H -0.050313 -0.001248 0.002491 0.000047 -0.000053 -0.000052 12 C -0.003885 0.001773 -0.100187 0.004395 -0.001200 0.278371 13 H 0.001773 -0.000006 0.000431 -0.000023 0.000100 -0.030615 14 C 0.000134 0.000191 0.000750 -0.000038 0.002718 -0.090496 15 H -0.000001 -0.000001 -0.000052 0.000001 -0.000019 0.002491 16 H -0.000001 -0.000001 0.000207 -0.000005 0.000355 -0.001953 7 8 9 10 11 12 1 C 0.004395 -0.001200 0.523951 -0.054184 -0.050313 -0.003885 2 H -0.000023 0.000100 -0.039684 0.001942 -0.001248 0.001773 3 C -0.042389 -0.045012 -0.090496 -0.001953 0.002491 -0.100187 4 H -0.001151 -0.000956 -0.000614 0.001569 0.000047 0.004395 5 H -0.000956 0.003259 0.002709 0.000056 -0.000053 -0.001200 6 C 0.389011 0.384401 0.000750 0.000207 -0.000052 0.278371 7 H 0.490734 -0.021363 -0.000038 -0.000005 0.000001 -0.043628 8 H -0.021363 0.493192 0.002719 0.000355 -0.000019 -0.042345 9 C -0.000038 0.002719 5.227702 0.400076 0.394367 0.000134 10 H -0.000005 0.000355 0.400076 0.465065 -0.018973 -0.000001 11 H 0.000001 -0.000019 0.394367 -0.018973 0.463304 -0.000001 12 C -0.043628 -0.042345 0.000134 -0.000001 -0.000001 5.314278 13 H 0.001665 -0.001140 0.000191 -0.000001 -0.000001 0.399266 14 C -0.000614 0.002709 0.000005 0.000000 0.000000 0.523951 15 H 0.000047 -0.000053 0.000000 0.000000 0.000000 -0.050313 16 H 0.001569 0.000056 0.000000 0.000000 0.000000 -0.054184 13 14 15 16 1 C 0.001773 0.000134 -0.000001 -0.000001 2 H -0.000006 0.000191 -0.000001 -0.000001 3 C 0.000431 0.000750 -0.000052 0.000207 4 H -0.000023 -0.000038 0.000001 -0.000005 5 H 0.000100 0.002718 -0.000019 0.000355 6 C -0.030615 -0.090496 0.002491 -0.001953 7 H 0.001665 -0.000614 0.000047 0.001569 8 H -0.001140 0.002709 -0.000053 0.000056 9 C 0.000191 0.000005 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.399266 0.523951 -0.050313 -0.054184 13 H 0.437617 -0.039684 -0.001248 0.001942 14 C -0.039684 5.227702 0.394367 0.400076 15 H -0.001248 0.394367 0.463304 -0.018973 16 H 0.001942 0.400076 -0.018973 0.465065 Mulliken atomic charges: 1 1 C -0.226425 2 H 0.229734 3 C -0.445877 4 H 0.222745 5 H 0.225298 6 C -0.445877 7 H 0.222745 8 H 0.225298 9 C -0.421773 10 H 0.205848 11 H 0.210450 12 C -0.226425 13 H 0.229734 14 C -0.421773 15 H 0.210450 16 H 0.205848 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003309 3 C 0.002165 6 C 0.002165 9 C -0.005475 12 C 0.003309 14 C -0.005475 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 756.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1270 Z= 0.0000 Tot= 0.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1654 YY= -36.6455 ZZ= -40.3753 XY= 0.0000 XZ= -2.5613 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1033 YY= 2.4166 ZZ= -1.3132 XY= 0.0000 XZ= -2.5613 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.4727 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.6703 YYZ= 0.0000 XYZ= -2.3724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -774.7785 YYYY= -156.7865 ZZZZ= -115.5153 XXXY= -0.0001 XXXZ= -35.3459 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.9245 ZZZY= 0.0000 XXYY= -139.3196 XXZZ= -158.6223 YYZZ= -46.2480 XXYZ= 0.0000 YYXZ= -0.1253 ZZXY= 0.0000 N-N= 2.182057058836D+02 E-N=-9.745354824953D+02 KE= 2.311267436346D+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 -0.026883520 0.041500355 0.022401517 2 1 0.001561917 -0.003925904 -0.000343008 3 6 -0.007539684 0.007637110 -0.024572059 4 1 0.001072236 0.006556651 0.007611690 5 1 0.008001300 -0.005109718 0.002236133 6 6 0.007501853 -0.007663873 -0.024575367 7 1 -0.001060471 -0.006548323 0.007620492 8 1 -0.007997831 0.005112154 0.002242881 9 6 0.031260328 -0.043977289 -0.008263865 10 1 -0.001998874 0.005103260 0.000197543 11 1 -0.004161368 0.004067546 0.000724581 12 6 0.026918115 -0.041475854 0.022405326 13 1 -0.001562572 0.003925441 -0.000344835 14 6 -0.031273123 0.043968230 -0.008263659 15 1 0.004162637 -0.004066660 0.000722540 16 1 0.001999057 -0.005103124 0.000200088 ------------------------------------------------------------------- Cartesian Forces: Max 0.043977289 RMS 0.016986433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043045367 RMS 0.008855681 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=-1.37767716D-02 EMin= 2.36824092D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884450 RMS(Int)= 0.00108820 Iteration 2 RMS(Cart)= 0.00215630 RMS(Int)= 0.00015729 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00015729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R2 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R3 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R4 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R5 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R6 2.91018 0.00905 0.00000 0.03027 0.03027 2.94045 R7 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R8 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R9 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R10 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R11 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R12 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R13 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R14 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R15 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 A1 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A2 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A3 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A4 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A5 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A6 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A7 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A8 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A9 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A10 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A11 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A12 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A13 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A14 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A15 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A16 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A17 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A18 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A19 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A20 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A21 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A22 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A23 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A24 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 D1 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D2 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D3 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D4 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D5 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D6 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D7 -3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D8 0.00000 0.00052 0.00000 0.00783 0.00764 0.00764 D9 0.00000 0.00134 0.00000 0.03801 0.03820 0.03820 D10 -3.14159 0.00125 0.00000 0.03573 0.03591 -3.10568 D11 -3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D12 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D13 1.04720 0.00126 0.00000 0.01598 0.01555 1.06275 D14 -1.04720 0.00171 0.00000 0.03312 0.03335 -1.01384 D15 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D16 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D17 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D18 3.14159 -0.00254 0.00000 -0.02207 -0.02188 3.11971 D19 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D20 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D21 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D22 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D23 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D24 0.52360 0.00160 0.00000 0.05685 0.05683 0.58043 D25 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D26 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D27 0.00000 0.00134 0.00000 0.03802 0.03821 0.03820 D28 0.00000 0.00052 0.00000 0.00783 0.00765 0.00764 D29 3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 Item Value Threshold Converged? Maximum Force 0.043045 0.000450 NO RMS Force 0.008856 0.000300 NO Maximum Displacement 0.156810 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-7.339386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425762 1.459822 -0.420310 2 1 0 0.933051 1.148984 -1.313046 3 6 0 0.544519 0.556690 0.798453 4 1 0 0.451284 1.168050 1.688183 5 1 0 1.516525 0.079310 0.809218 6 6 0 -0.543339 -0.555855 0.799901 7 1 0 -0.448730 -1.166242 1.690154 8 1 0 -1.515328 -0.078463 0.811645 9 6 0 -0.284413 2.565365 -0.428013 10 1 0 -0.792963 2.900466 0.455832 11 1 0 -0.374848 3.164247 -1.313516 12 6 0 -0.426465 -1.460319 -0.418055 13 1 0 -0.935132 -1.150458 -1.310346 14 6 0 0.283699 -2.565871 -0.425646 15 1 0 0.372766 -3.165722 -1.310632 16 1 0 0.793614 -2.900005 0.457778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072819 0.000000 3 C 1.521556 2.227150 0.000000 4 H 2.128737 3.039710 1.083547 0.000000 5 H 2.146465 2.447171 1.082960 1.758599 0.000000 6 C 2.547749 3.090429 1.556019 2.179488 2.155588 7 H 3.480661 4.035939 2.179488 2.501789 2.487906 8 H 2.766200 3.466338 2.155588 2.487906 3.035956 9 C 1.314014 2.066794 2.495220 2.640459 3.309771 10 H 2.080474 3.029149 2.720208 2.463352 3.662995 11 H 2.084193 2.402475 3.479224 3.698309 4.195250 12 C 3.041960 3.075347 2.547749 3.480661 2.766200 13 H 3.075347 2.962693 3.090429 4.035939 3.466338 14 C 4.028202 3.874182 3.364050 4.294010 3.168869 15 H 4.710747 4.350932 4.281832 5.270733 4.041309 16 H 4.462560 4.421490 3.482363 4.263820 3.085844 6 7 8 9 10 6 C 0.000000 7 H 1.083547 0.000000 8 H 1.082960 1.758599 0.000000 9 C 3.364049 4.294010 3.168869 0.000000 10 H 3.482363 4.263820 3.085844 1.073358 0.000000 11 H 4.281832 5.270733 4.041308 1.072825 1.837115 12 C 1.521556 2.128737 2.146465 4.028202 4.462561 13 H 2.227150 3.039710 2.447171 3.874182 4.421490 14 C 2.495220 2.640459 3.309771 5.162590 5.640660 15 H 3.479225 3.698309 4.195250 5.835773 6.424792 16 H 2.720208 2.463353 3.662995 5.640660 6.013543 11 12 13 14 15 11 H 0.000000 12 C 4.710746 0.000000 13 H 4.350932 1.072819 0.000000 14 C 5.835773 1.314014 2.066794 0.000000 15 H 6.373966 2.084193 2.402475 1.072825 0.000000 16 H 6.424791 2.080474 3.029149 1.073358 1.837115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456310 -0.421427 -0.438794 2 1 0 -1.141555 -1.313941 -0.944055 3 6 0 -0.551522 0.796933 -0.548746 4 1 0 -1.163189 1.686925 -0.460139 5 1 0 -0.065703 0.808188 -1.516555 6 6 0 0.551522 0.796932 0.548746 7 1 0 1.163189 1.686924 0.460140 8 1 0 0.065702 0.808187 1.516555 9 6 0 -2.567991 -0.429074 0.261736 10 1 0 -2.907024 0.454560 0.768039 11 1 0 -3.168115 -1.314319 0.346271 12 6 0 1.456310 -0.421427 0.438793 13 1 0 1.141555 -1.313942 0.944054 14 6 0 2.567991 -0.429074 -0.261736 15 1 0 3.168116 -1.314319 -0.346272 16 1 0 2.907024 0.454561 -0.768039 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107021 1.7992736 1.6988083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1138599225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689754431 A.U. after 11 cycles Convg = 0.2495D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434241 -0.004660240 0.004339986 2 1 0.000509460 -0.002440010 -0.000876748 3 6 0.000452475 0.001558433 -0.005919219 4 1 -0.000824600 -0.002151362 0.002028321 5 1 0.000873455 0.000476660 0.000926823 6 6 -0.000461638 -0.001564933 -0.005916782 7 1 0.000827724 0.002153569 0.002024706 8 1 -0.000872025 -0.000475636 0.000928708 9 6 0.000927406 0.000438374 -0.001116437 10 1 -0.001607215 0.002642175 -0.000483551 11 1 -0.001144878 0.001912256 0.001102977 12 6 0.000440996 0.004665020 0.004334200 13 1 -0.000510837 0.002439040 -0.000878621 14 6 -0.000929117 -0.000439586 -0.001114519 15 1 0.001146585 -0.001911046 0.001103296 16 1 0.001606450 -0.002642713 -0.000483138 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919219 RMS 0.002188480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005189773 RMS 0.001774664 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= -7.27D-03 DEPred=-7.34D-03 R= 9.91D-01 SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6832D-01 Trust test= 9.91D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02716 0.04081 Eigenvalues --- 0.04083 0.05320 0.05348 0.09036 0.09043 Eigenvalues --- 0.12646 0.12920 0.14536 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16017 0.20873 0.21995 Eigenvalues --- 0.22001 0.22578 0.27826 0.28519 0.28852 Eigenvalues --- 0.36786 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37426 Eigenvalues --- 0.53930 0.62306 RFO step: Lambda=-2.05230715D-03 EMin= 2.34384793D-03 Quartic linear search produced a step of 0.03261. Iteration 1 RMS(Cart)= 0.09221446 RMS(Int)= 0.00343379 Iteration 2 RMS(Cart)= 0.00611856 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00002994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R2 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R3 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R4 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R5 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R6 2.94045 -0.00246 0.00099 -0.00699 -0.00600 2.93444 R7 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R8 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R9 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R10 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 R11 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R12 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R13 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R14 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R15 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 A1 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A2 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A3 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A4 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A5 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A6 1.95042 -0.00162 0.00130 -0.00390 -0.00259 1.94783 A7 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A8 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A9 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A10 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A11 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A12 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A13 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A14 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A15 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A16 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A17 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A18 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 A19 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A20 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A21 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A22 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A23 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A24 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 D1 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D2 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 D3 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38067 D4 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D5 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D6 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D7 -3.13166 0.00001 0.00032 0.00372 0.00408 -3.12758 D8 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D9 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D10 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D11 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D12 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D13 1.06275 -0.00079 0.00051 0.00325 0.00375 1.06650 D14 -1.01384 0.00151 0.00109 0.03418 0.03523 -0.97861 D15 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D16 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D17 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D18 3.11971 -0.00055 -0.00071 0.00001 -0.00065 3.11906 D19 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D20 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38068 D21 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D22 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D23 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D24 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 D25 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D26 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D27 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D28 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D29 -3.13166 0.00001 0.00032 0.00373 0.00408 -3.12758 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.299435 0.001800 NO RMS Displacement 0.091177 0.001200 NO Predicted change in Energy=-1.314019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354468 1.470814 -0.425660 2 1 0 0.774597 1.098870 -1.343190 3 6 0 0.517753 0.579514 0.786349 4 1 0 0.397013 1.167363 1.690936 5 1 0 1.512036 0.145349 0.797431 6 6 0 -0.516592 -0.578693 0.787782 7 1 0 -0.394455 -1.165552 1.692823 8 1 0 -1.510858 -0.144515 0.799924 9 6 0 -0.272746 2.626970 -0.414527 10 1 0 -0.693710 3.035077 0.486968 11 1 0 -0.384076 3.221251 -1.301508 12 6 0 -0.355179 -1.471317 -0.423503 13 1 0 -0.776725 -1.100377 -1.340790 14 6 0 0.272052 -2.627461 -0.412074 15 1 0 0.382012 -3.222712 -1.298576 16 1 0 0.694408 -3.034582 0.489215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075505 0.000000 3 C 1.513289 2.206952 0.000000 4 H 2.138662 3.058298 1.085551 0.000000 5 H 2.143076 2.456681 1.084998 1.756741 0.000000 6 C 2.536072 3.003736 1.552841 2.167735 2.153988 7 H 3.463998 3.963795 2.167735 2.463518 2.480907 8 H 2.755138 3.370793 2.153988 2.480907 3.036761 9 C 1.315377 2.072301 2.501813 2.648019 3.288271 10 H 2.092483 3.042088 2.754462 2.475393 3.648592 11 H 2.092029 2.418421 3.485860 3.712584 4.178751 12 C 3.026506 2.954332 2.536072 3.463998 2.755138 13 H 2.954332 2.691336 3.003736 3.963795 3.370794 14 C 4.099126 3.873638 3.432387 4.340387 3.269395 15 H 4.774089 4.339606 4.338463 5.311325 4.124808 16 H 4.609897 4.522120 3.630591 4.380516 3.297799 6 7 8 9 10 6 C 0.000000 7 H 1.085551 0.000000 8 H 1.084998 1.756741 0.000000 9 C 3.432387 4.340387 3.269394 0.000000 10 H 3.630591 4.380516 3.297799 1.075386 0.000000 11 H 4.338463 5.311325 4.124807 1.073453 1.824605 12 C 1.513289 2.138662 2.143076 4.099126 4.609897 13 H 2.206952 3.058298 2.456680 3.873638 4.522120 14 C 2.501813 2.648019 3.288271 5.282599 5.814233 15 H 3.485860 3.712584 4.178751 5.952229 6.595852 16 H 2.754462 2.475393 3.648592 5.814233 6.226366 11 12 13 14 15 11 H 0.000000 12 C 4.774089 0.000000 13 H 4.339606 1.075505 0.000000 14 C 5.952229 1.315377 2.072301 0.000000 15 H 6.489342 2.092029 2.418421 1.073453 0.000000 16 H 6.595852 2.092483 3.042088 1.075386 1.824605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465107 -0.425961 -0.378675 2 1 0 -1.086878 -1.343369 -0.793423 3 6 0 -0.570626 0.785687 -0.526513 4 1 0 -1.159875 1.690502 -0.414632 5 1 0 -0.120359 0.797299 -1.513602 6 6 0 0.570625 0.785687 0.526513 7 1 0 1.159875 1.690502 0.414632 8 1 0 0.120359 0.797299 1.513602 9 6 0 -2.631294 -0.414680 0.229682 10 1 0 -3.045705 0.486713 0.644665 11 1 0 -3.227779 -1.301422 0.330651 12 6 0 1.465107 -0.425961 0.378675 13 1 0 1.086878 -1.343370 0.793423 14 6 0 2.631294 -0.414680 -0.229682 15 1 0 3.227779 -1.301422 -0.330651 16 1 0 3.045705 0.486713 -0.644665 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9481036 1.7488815 1.6396784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6079382972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.691121917 A.U. after 12 cycles Convg = 0.3151D-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 0.001392320 -0.001434225 0.001264915 2 1 -0.000675926 -0.000140776 -0.000243399 3 6 0.000390022 0.001444613 -0.000412169 4 1 -0.000374303 -0.000548559 -0.000521763 5 1 -0.000090101 0.000752133 -0.000041896 6 6 -0.000390660 -0.001445070 -0.000409990 7 1 0.000373500 0.000547995 -0.000522939 8 1 0.000090036 -0.000752178 -0.000041212 9 6 0.000125131 0.001784465 0.000299959 10 1 -0.000071393 -0.000210792 -0.000282047 11 1 -0.000136722 -0.000113094 -0.000064867 12 6 -0.001390394 0.001435597 0.001265500 13 1 0.000675572 0.000140520 -0.000244604 14 6 -0.000124678 -0.001784144 0.000302105 15 1 0.000136619 0.000113022 -0.000065201 16 1 0.000070975 0.000210494 -0.000282392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784465 RMS 0.000743977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001516348 RMS 0.000498053 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.37D-03 DEPred=-1.31D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4956D+00 Trust test= 1.04D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00237 0.01258 0.01277 Eigenvalues --- 0.02681 0.02682 0.02695 0.02728 0.04082 Eigenvalues --- 0.04092 0.05311 0.05377 0.08984 0.09190 Eigenvalues --- 0.12505 0.12638 0.14805 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16021 0.20682 0.21976 Eigenvalues --- 0.22000 0.23730 0.27470 0.28519 0.29881 Eigenvalues --- 0.37119 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37380 Eigenvalues --- 0.53930 0.60788 RFO step: Lambda=-4.61270653D-04 EMin= 2.08875801D-03 Quartic linear search produced a step of 0.36656. Iteration 1 RMS(Cart)= 0.09668567 RMS(Int)= 0.00335083 Iteration 2 RMS(Cart)= 0.00517170 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R2 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R3 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R4 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R5 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R6 2.93444 0.00152 -0.00220 0.00905 0.00685 2.94129 R7 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R8 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R9 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R10 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 R11 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R12 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R13 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R14 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R15 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 A1 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A2 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A3 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A4 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A5 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A6 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A7 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A8 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A9 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A10 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A11 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A12 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A13 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A14 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A15 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A16 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A17 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A18 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 A19 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A20 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A21 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A22 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A23 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A24 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 D1 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D2 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 D3 -1.38067 0.00024 0.04953 0.09118 0.14073 -1.23994 D4 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D5 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D6 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D7 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 D8 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D9 0.03372 -0.00015 -0.00165 -0.00348 -0.00514 0.02857 D10 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D11 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D12 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D13 1.06650 0.00000 0.00137 0.02060 0.02200 1.08850 D14 -0.97861 0.00018 0.01291 0.01236 0.02524 -0.95337 D15 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D16 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D17 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D18 3.11906 -0.00002 -0.00024 0.01729 0.01706 3.13612 D19 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D20 -1.38068 0.00024 0.04953 0.09118 0.14073 -1.23994 D21 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D22 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D23 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D24 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 D25 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D26 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D27 0.03372 -0.00015 -0.00165 -0.00349 -0.00514 0.02857 D28 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D29 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.323303 0.001800 NO RMS Displacement 0.095360 0.001200 NO Predicted change in Energy=-4.097811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292108 1.500713 -0.434729 2 1 0 0.603512 1.096235 -1.381725 3 6 0 0.493429 0.602665 0.762275 4 1 0 0.352169 1.173191 1.673902 5 1 0 1.506241 0.214391 0.764524 6 6 0 -0.492306 -0.601870 0.763696 7 1 0 -0.349637 -1.171399 1.675726 8 1 0 -1.505114 -0.213593 0.767084 9 6 0 -0.251998 2.698550 -0.384190 10 1 0 -0.574690 3.138081 0.542384 11 1 0 -0.402846 3.292468 -1.265701 12 6 0 -0.292834 -1.501226 -0.432636 13 1 0 -0.605700 -1.097784 -1.379591 14 6 0 0.251352 -2.699008 -0.381627 15 1 0 0.400838 -3.293890 -1.262720 16 1 0 0.575476 -3.137525 0.544927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075814 0.000000 3 C 1.509913 2.202831 0.000000 4 H 2.134760 3.066912 1.084674 0.000000 5 H 2.137042 2.489769 1.084689 1.754466 0.000000 6 C 2.544087 2.947406 1.556464 2.166208 2.158813 7 H 3.464973 3.924112 2.166208 2.447373 2.488973 8 H 2.759203 3.283189 2.158813 2.488973 3.041617 9 C 1.316594 2.072290 2.502554 2.632011 3.252998 10 H 2.094532 3.042941 2.759993 2.449529 3.595495 11 H 2.093768 2.418607 3.485833 3.701708 4.152226 12 C 3.058398 2.907062 2.544087 3.464973 2.759203 13 H 2.907062 2.505178 2.947406 3.924112 3.283188 14 C 4.200254 3.940568 3.502593 4.385121 3.372877 15 H 4.866786 4.396411 4.392302 5.346113 4.199960 16 H 4.749028 4.651612 3.747398 4.461695 3.485669 6 7 8 9 10 6 C 0.000000 7 H 1.084674 0.000000 8 H 1.084689 1.754466 0.000000 9 C 3.502594 4.385122 3.372878 0.000000 10 H 3.747399 4.461695 3.485669 1.075108 0.000000 11 H 4.392303 5.346113 4.199961 1.073571 1.822782 12 C 1.509913 2.134760 2.137042 4.200254 4.749029 13 H 2.202831 3.066912 2.489769 3.940568 4.651612 14 C 2.502554 2.632011 3.252998 5.420978 5.967222 15 H 3.485833 3.701708 4.152226 6.091580 6.751318 16 H 2.759993 2.449529 3.595495 5.967222 6.380134 11 12 13 14 15 11 H 0.000000 12 C 4.866786 0.000000 13 H 4.396412 1.075814 0.000000 14 C 6.091580 1.316594 2.072290 0.000000 15 H 6.635211 2.093768 2.418607 1.073571 0.000000 16 H 6.751318 2.094532 3.042941 1.075108 1.822782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495451 -0.434455 0.319493 2 1 0 1.085927 -1.381431 0.624292 3 6 0 0.593281 0.762213 0.503649 4 1 0 1.165776 1.674042 0.371988 5 1 0 0.186803 0.765031 1.509292 6 6 0 -0.593281 0.762213 -0.503649 7 1 0 -1.165776 1.674042 -0.371988 8 1 0 -0.186803 0.765032 -1.509292 9 6 0 2.702879 -0.383682 -0.202962 10 1 0 3.147664 0.542883 -0.518400 11 1 0 3.299891 -1.264983 -0.342385 12 6 0 -1.495451 -0.434455 -0.319493 13 1 0 -1.085927 -1.381431 -0.624293 14 6 0 -2.702879 -0.383682 0.202963 15 1 0 -3.299891 -1.264983 0.342385 16 1 0 -3.147664 0.542883 0.518401 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6394173 1.6816788 1.5739827 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7637264312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691480612 A.U. after 12 cycles Convg = 0.7463D-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 -0.001131919 -0.000126635 0.000012196 2 1 0.000120997 0.000565894 0.000005274 3 6 0.000054665 0.000013501 0.000054637 4 1 -0.000215068 -0.000013842 -0.000121326 5 1 0.000230972 -0.000276753 0.000105932 6 6 -0.000054592 -0.000013444 0.000054743 7 1 0.000214877 0.000013707 -0.000121676 8 1 -0.000230807 0.000276868 0.000105987 9 6 -0.000373634 0.000135954 0.000011703 10 1 0.000236798 -0.000365753 0.000032136 11 1 0.000640592 -0.000105049 -0.000100123 12 6 0.001131986 0.000126669 0.000010302 13 1 -0.000121018 -0.000565900 0.000006085 14 6 0.000373676 -0.000135931 0.000011271 15 1 -0.000640755 0.000104936 -0.000099246 16 1 -0.000236770 0.000365778 0.000032105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131986 RMS 0.000330493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000774855 RMS 0.000316949 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.59D-04 DEPred=-4.10D-04 R= 8.75D-01 SS= 1.41D+00 RLast= 4.90D-01 DXNew= 1.4270D+00 1.4700D+00 Trust test= 8.75D-01 RLast= 4.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00254 0.01258 0.01428 Eigenvalues --- 0.02681 0.02681 0.02689 0.02976 0.04026 Eigenvalues --- 0.04051 0.05291 0.05363 0.09069 0.09313 Eigenvalues --- 0.12688 0.12697 0.14988 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.20615 0.21983 Eigenvalues --- 0.22001 0.23122 0.27506 0.28519 0.29868 Eigenvalues --- 0.37101 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37469 Eigenvalues --- 0.53930 0.61257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.45510278D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02706 -0.02706 Iteration 1 RMS(Cart)= 0.04708358 RMS(Int)= 0.00051497 Iteration 2 RMS(Cart)= 0.00117413 RMS(Int)= 0.00004796 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R2 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R3 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R4 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R5 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R6 2.94129 -0.00041 0.00019 -0.00012 0.00007 2.94136 R7 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R8 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R9 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R10 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 R11 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R12 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R13 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R14 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R15 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 A1 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A2 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A3 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A4 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A5 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A6 1.95688 0.00077 0.00024 0.00548 0.00572 1.96260 A7 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A8 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A9 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A10 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A11 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A12 1.95688 0.00077 0.00024 0.00548 0.00572 1.96260 A13 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A14 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A15 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A16 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A17 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A18 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 A19 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A20 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A21 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A22 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A23 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A24 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 D1 2.93006 -0.00015 0.00384 0.01810 0.02193 2.95199 D2 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D3 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D4 -0.23755 0.00027 0.00365 0.05067 0.05434 -0.18320 D5 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24961 D6 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D7 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 D8 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D9 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D10 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D11 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04105 D12 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99865 D13 1.08850 0.00038 0.00060 0.03662 0.03722 1.12572 D14 -0.95337 0.00003 0.00068 0.02807 0.02875 -0.92462 D15 1.09137 -0.00010 0.00057 0.02583 0.02640 1.11778 D16 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04105 D17 1.09137 -0.00010 0.00057 0.02583 0.02640 1.11778 D18 3.13612 -0.00024 0.00046 0.02360 0.02406 -3.12301 D19 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99865 D20 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D21 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D22 2.93006 -0.00015 0.00384 0.01810 0.02192 2.95199 D23 -0.23755 0.00027 0.00365 0.05067 0.05434 -0.18320 D24 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D25 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24961 D26 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D27 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D28 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D29 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.109176 0.001800 NO RMS Displacement 0.046393 0.001200 NO Predicted change in Energy=-7.806257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257728 1.523794 -0.441645 2 1 0 0.546683 1.134008 -1.401588 3 6 0 0.483977 0.610275 0.738588 4 1 0 0.340984 1.167213 1.657986 5 1 0 1.503012 0.237550 0.728432 6 6 0 -0.482890 -0.609505 0.740001 7 1 0 -0.338477 -1.165438 1.659786 8 1 0 -1.501940 -0.236791 0.731012 9 6 0 -0.251138 2.734868 -0.359536 10 1 0 -0.536486 3.167829 0.581867 11 1 0 -0.394303 3.350241 -1.227424 12 6 0 -0.258464 -1.524315 -0.439580 13 1 0 -0.548902 -1.135579 -1.399501 14 6 0 0.250530 -2.735299 -0.356932 15 1 0 0.392354 -3.351621 -1.224366 16 1 0 0.537332 -3.167230 0.584502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075601 0.000000 3 C 1.509522 2.204219 0.000000 4 H 2.131322 3.066661 1.084398 0.000000 5 H 2.138746 2.501037 1.085108 1.754609 0.000000 6 C 2.548680 2.947247 1.556501 2.162913 2.159037 7 H 3.464598 3.929755 2.162913 2.429595 2.495371 8 H 2.751584 3.259437 2.159037 2.495371 3.042160 9 C 1.316203 2.070060 2.502033 2.622698 3.239956 10 H 2.093133 3.040359 2.758077 2.435251 3.573174 11 H 2.092487 2.414017 3.484823 3.692133 4.136910 12 C 3.091508 2.939456 2.548680 3.464598 2.751584 13 H 2.939456 2.520186 2.947247 3.929755 3.259437 14 C 4.259941 4.018775 3.528105 4.392912 3.403609 15 H 4.939681 4.491781 4.422466 5.360080 4.234280 16 H 4.810079 4.737646 3.781023 4.469711 3.542002 6 7 8 9 10 6 C 0.000000 7 H 1.084398 0.000000 8 H 1.085108 1.754609 0.000000 9 C 3.528105 4.392912 3.403609 0.000000 10 H 3.781023 4.469711 3.542002 1.074764 0.000000 11 H 4.422466 5.360080 4.234280 1.073503 1.824013 12 C 1.509522 2.131322 2.138746 4.259941 4.810079 13 H 2.204219 3.066661 2.501037 4.018775 4.737646 14 C 2.502033 2.622698 3.239956 5.493124 6.028902 15 H 3.484823 3.692133 4.136910 6.181211 6.828503 16 H 2.758077 2.435251 3.573174 6.028902 6.425423 11 12 13 14 15 11 H 0.000000 12 C 4.939681 0.000000 13 H 4.491781 1.075601 0.000000 14 C 6.181211 1.316203 2.070060 0.000000 15 H 6.747874 2.092487 2.414017 1.073503 0.000000 16 H 6.828503 2.093133 3.040359 1.074764 1.824013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518457 -0.440093 -0.289214 2 1 0 -1.123352 -1.400025 -0.570889 3 6 0 -0.599875 0.739815 -0.495807 4 1 0 -1.159133 1.659407 -0.363515 5 1 0 -0.206391 0.730242 -1.507013 6 6 0 0.599875 0.739815 0.495807 7 1 0 1.159133 1.659407 0.363515 8 1 0 0.206391 0.730242 1.507013 9 6 0 -2.739642 -0.357714 0.194840 10 1 0 -3.177849 0.583705 0.472011 11 1 0 -3.358276 -1.225375 0.324709 12 6 0 1.518457 -0.440093 0.289214 13 1 0 1.123352 -1.400025 0.570889 14 6 0 2.739642 -0.357714 -0.194840 15 1 0 3.358276 -1.225375 -0.324708 16 1 0 3.177849 0.583705 -0.472010 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0876599 1.6434263 1.5422271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2991356845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691502401 A.U. after 12 cycles Convg = 0.6771D-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 0.001472752 0.000090709 -0.000080050 2 1 -0.000505266 -0.000192656 -0.000221231 3 6 -0.001199487 -0.000482787 0.000257953 4 1 0.000082535 0.000156395 0.000145799 5 1 0.000047315 0.000048834 -0.000163436 6 6 0.001199906 0.000483083 0.000255562 7 1 -0.000082307 -0.000156234 0.000146097 8 1 -0.000047568 -0.000049015 -0.000163315 9 6 0.000186811 0.000499435 0.000101840 10 1 -0.000226183 -0.000157577 0.000032164 11 1 -0.000289059 -0.000260661 -0.000072537 12 6 -0.001472927 -0.000090820 -0.000077667 13 1 0.000504946 0.000192422 -0.000222225 14 6 -0.000186679 -0.000499332 0.000102676 15 1 0.000288962 0.000260587 -0.000073271 16 1 0.000226248 0.000157618 0.000031641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472927 RMS 0.000450735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000543324 RMS 0.000196497 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.18D-05 DEPred=-7.81D-05 R= 2.79D-01 Trust test= 2.79D-01 RLast= 1.77D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00254 0.01253 0.01777 Eigenvalues --- 0.02651 0.02681 0.02682 0.03496 0.03994 Eigenvalues --- 0.04645 0.05305 0.05360 0.09117 0.09491 Eigenvalues --- 0.12660 0.12731 0.14507 0.15933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.20649 0.21991 Eigenvalues --- 0.22000 0.22707 0.27488 0.28519 0.29872 Eigenvalues --- 0.37122 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37302 0.37402 Eigenvalues --- 0.53930 0.61297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10465449D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57971 0.45035 -0.03006 Iteration 1 RMS(Cart)= 0.01475012 RMS(Int)= 0.00005642 Iteration 2 RMS(Cart)= 0.00012998 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R2 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R3 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R4 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R5 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R6 2.94136 -0.00050 0.00018 -0.00211 -0.00193 2.93943 R7 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R8 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R9 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R10 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 R11 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R12 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R13 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R14 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R15 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 A1 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A2 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A3 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A4 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A5 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A6 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A7 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A8 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A9 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A10 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A11 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A12 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A13 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A14 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A15 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A16 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A17 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A18 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 A19 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A20 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A21 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A22 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A23 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A24 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 D1 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D2 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D3 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D4 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D5 -2.24961 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D6 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D7 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 D8 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D9 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D10 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D11 -3.04105 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D12 -0.99865 -0.00005 -0.01229 0.00165 -0.01064 -1.00928 D13 1.12572 -0.00028 -0.01498 0.00161 -0.01338 1.11234 D14 -0.92462 -0.00003 -0.01132 0.00127 -0.01005 -0.93467 D15 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D16 -3.04105 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D17 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D18 -3.12301 0.00018 -0.00960 0.00170 -0.00790 -3.13090 D19 -0.99865 -0.00005 -0.01229 0.00165 -0.01064 -1.00928 D20 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D21 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D22 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D23 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D24 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D25 -2.24961 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D26 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D27 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D28 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D29 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.037247 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-2.820459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269850 1.516210 -0.439695 2 1 0 0.560866 1.121017 -1.396875 3 6 0 0.486771 0.607405 0.746481 4 1 0 0.344310 1.169266 1.663193 5 1 0 1.503726 0.228805 0.740396 6 6 0 -0.485672 -0.606626 0.747896 7 1 0 -0.341794 -1.167485 1.665000 8 1 0 -1.502635 -0.228033 0.742967 9 6 0 -0.250363 2.723201 -0.367049 10 1 0 -0.548599 3.156754 0.570107 11 1 0 -0.397416 3.330531 -1.239854 12 6 0 -0.270583 -1.516729 -0.437619 13 1 0 -0.563077 -1.122583 -1.394780 14 6 0 0.249743 -2.723640 -0.364457 15 1 0 0.395448 -3.331925 -1.236823 16 1 0 0.549426 -3.156168 0.572711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075667 0.000000 3 C 1.509965 2.205280 0.000000 4 H 2.132616 3.068100 1.084594 0.000000 5 H 2.138335 2.500590 1.085160 1.755069 0.000000 6 C 2.547080 2.946190 1.555480 2.163430 2.157708 7 H 3.464978 3.927737 2.163430 2.435395 2.492080 8 H 2.753684 3.264490 2.157708 2.492080 3.040874 9 C 1.316331 2.070175 2.501982 2.624925 3.244268 10 H 2.093070 3.040420 2.757223 2.437669 3.579654 11 H 2.092191 2.413485 3.484643 3.694442 4.142033 12 C 3.080712 2.927316 2.547081 3.464978 2.753684 13 H 2.927316 2.509381 2.946190 3.927737 3.264490 14 C 4.240565 3.993003 3.519407 4.390333 3.392655 15 H 4.914835 4.458887 4.411366 5.354757 4.220956 16 H 4.788971 4.708897 3.768103 4.465490 3.520916 6 7 8 9 10 6 C 0.000000 7 H 1.084594 0.000000 8 H 1.085160 1.755069 0.000000 9 C 3.519407 4.390333 3.392655 0.000000 10 H 3.768103 4.465490 3.520916 1.074791 0.000000 11 H 4.411366 5.354757 4.220956 1.073435 1.824559 12 C 1.509965 2.132616 2.138334 4.240565 4.788971 13 H 2.205280 3.068100 2.500590 3.993003 4.708897 14 C 2.501982 2.624925 3.244268 5.469753 6.007478 15 H 3.484643 3.694442 4.142033 6.151271 6.801410 16 H 2.757223 2.437669 3.579654 6.007478 6.407703 11 12 13 14 15 11 H 0.000000 12 C 4.914835 0.000000 13 H 4.458887 1.075667 0.000000 14 C 6.151271 1.316331 2.070175 0.000000 15 H 6.709468 2.092191 2.413485 1.073435 0.000000 16 H 6.801410 2.093070 3.040420 1.074791 1.824559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510925 -0.438644 0.299673 2 1 0 1.110653 -1.395814 0.583694 3 6 0 0.597440 0.747202 0.497941 4 1 0 1.161480 1.664111 0.365722 5 1 0 0.199127 0.741695 1.507341 6 6 0 -0.597440 0.747202 -0.497941 7 1 0 -1.161480 1.664111 -0.365722 8 1 0 -0.199127 0.741695 -1.507341 9 6 0 2.727771 -0.365740 -0.197012 10 1 0 3.166547 0.571423 -0.487489 11 1 0 3.338312 -1.238326 -0.331536 12 6 0 -1.510925 -0.438644 -0.299673 13 1 0 -1.110653 -1.395814 -0.583694 14 6 0 -2.727771 -0.365740 0.197012 15 1 0 -3.338312 -1.238326 0.331536 16 1 0 -3.166547 0.571423 0.487489 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9406619 1.6560728 1.5525986 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4656674408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691529909 A.U. after 12 cycles Convg = 0.6633D-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 0.000023459 -0.000131185 0.000060997 2 1 0.000071785 0.000006506 0.000008925 3 6 -0.000128959 -0.000128763 -0.000074904 4 1 0.000039186 0.000055566 -0.000019668 5 1 0.000059452 0.000071182 0.000003090 6 6 0.000128841 0.000128680 -0.000075243 7 1 -0.000039216 -0.000055587 -0.000019546 8 1 -0.000059447 -0.000071177 0.000003261 9 6 -0.000064480 0.000110013 0.000028348 10 1 0.000053775 0.000019836 0.000001205 11 1 -0.000026801 -0.000021936 -0.000008005 12 6 -0.000023366 0.000131250 0.000060890 13 1 -0.000071767 -0.000006495 0.000009042 14 6 0.000064523 -0.000109982 0.000028369 15 1 0.000026787 0.000021926 -0.000008070 16 1 -0.000053770 -0.000019833 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131250 RMS 0.000064811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114961 RMS 0.000038437 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 3 4 5 6 DE= -2.75D-05 DEPred=-2.82D-05 R= 9.75D-01 SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.4000D+00 1.8231D-01 Trust test= 9.75D-01 RLast= 6.08D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776694 trying DSYEV. Eigenvalues --- 0.00203 0.00237 0.00250 0.01253 0.01825 Eigenvalues --- 0.02681 0.02681 0.02771 0.03494 0.04003 Eigenvalues --- 0.04702 0.05361 0.05362 0.09106 0.09254 Eigenvalues --- 0.12672 0.12722 0.14567 0.15947 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20667 0.21990 Eigenvalues --- 0.22000 0.22584 0.27558 0.28519 0.29900 Eigenvalues --- 0.37094 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37293 0.37390 Eigenvalues --- 0.53930 0.61241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.83957792D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81350 0.10549 0.09017 -0.00916 Iteration 1 RMS(Cart)= 0.00118457 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R2 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R3 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R4 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R5 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R6 2.93943 0.00000 0.00042 -0.00047 -0.00005 2.93938 R7 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R8 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R9 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R10 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 R11 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R12 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R13 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R14 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R15 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 A1 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A2 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A3 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A4 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A5 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A6 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A7 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88419 A8 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A9 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A10 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A11 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A12 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A13 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88419 A14 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A15 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A16 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A17 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A18 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 A19 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A20 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A21 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A22 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A23 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A24 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 D1 2.95027 -0.00005 -0.00015 -0.00048 -0.00064 2.94963 D2 0.88343 0.00004 -0.00010 0.00030 0.00020 0.88362 D3 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D4 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D5 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D6 1.90937 0.00000 0.00021 0.00026 0.00047 1.90984 D7 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 D8 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D9 0.01696 0.00004 0.00041 0.00058 0.00099 0.01795 D10 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D11 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D12 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D13 1.11234 0.00000 -0.00032 -0.00135 -0.00167 1.11067 D14 -0.93467 -0.00003 -0.00022 -0.00164 -0.00186 -0.93653 D15 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D16 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D17 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D18 -3.13090 0.00002 -0.00032 -0.00124 -0.00156 -3.13246 D19 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D20 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D21 1.90937 0.00000 0.00021 0.00026 0.00047 1.90984 D22 2.95027 -0.00005 -0.00015 -0.00048 -0.00064 2.94963 D23 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D24 0.88343 0.00004 -0.00010 0.00030 0.00020 0.88362 D25 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D26 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D27 0.01696 0.00004 0.00041 0.00058 0.00099 0.01795 D28 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D29 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002646 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-5.490661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270052 1.515757 -0.439543 2 1 0 0.562222 1.120294 -1.396275 3 6 0 0.486468 0.607631 0.747077 4 1 0 0.343365 1.170239 1.663246 5 1 0 1.503850 0.230062 0.741794 6 6 0 -0.485368 -0.606852 0.748492 7 1 0 -0.340849 -1.168458 1.665053 8 1 0 -1.502758 -0.229288 0.744368 9 6 0 -0.250289 2.722855 -0.367730 10 1 0 -0.548147 3.157243 0.569153 11 1 0 -0.397461 3.329450 -1.241020 12 6 0 -0.270784 -1.516276 -0.437467 13 1 0 -0.564433 -1.121859 -1.394179 14 6 0 0.249668 -2.723295 -0.365138 15 1 0 0.395491 -3.330845 -1.237990 16 1 0 0.548973 -3.156658 0.571759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075681 0.000000 3 C 1.509833 2.205112 0.000000 4 H 2.132248 3.067745 1.084606 0.000000 5 H 2.137950 2.500103 1.085197 1.754917 0.000000 6 C 2.547069 2.946270 1.555454 2.163706 2.158115 7 H 3.465189 3.927550 2.163706 2.436730 2.492224 8 H 2.754938 3.266170 2.158115 2.492224 3.041496 9 C 1.316433 2.070334 2.501955 2.624482 3.243774 10 H 2.093178 3.040558 2.757282 2.437215 3.578951 11 H 2.092229 2.413601 3.484560 3.694019 4.141588 12 C 3.079892 2.926553 2.547069 3.465189 2.754938 13 H 2.926553 2.509304 2.946270 3.927550 3.266170 14 C 4.239754 3.991755 3.519683 4.391210 3.394199 15 H 4.913533 4.457072 4.411391 5.355338 4.222330 16 H 4.788736 4.708041 3.768888 4.467175 3.522865 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.085197 1.754917 0.000000 9 C 3.519683 4.391210 3.394199 0.000000 10 H 3.768888 4.467176 3.522865 1.074785 0.000000 11 H 4.411391 5.355338 4.222330 1.073431 1.824579 12 C 1.509833 2.132248 2.137950 4.239754 4.788736 13 H 2.205112 3.067745 2.500103 3.991755 4.708041 14 C 2.501955 2.624482 3.243774 5.469050 6.007507 15 H 3.484560 3.694020 4.141588 6.149933 6.800846 16 H 2.757282 2.437215 3.578951 6.007507 6.408512 11 12 13 14 15 11 H 0.000000 12 C 4.913533 0.000000 13 H 4.457072 1.075681 0.000000 14 C 6.149933 1.316433 2.070334 0.000000 15 H 6.707333 2.092229 2.413601 1.073431 0.000000 16 H 6.800846 2.093178 3.040558 1.074785 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510490 -0.438507 -0.299757 2 1 0 -1.109945 -1.395229 -0.584955 3 6 0 -0.597708 0.747784 -0.497599 4 1 0 -1.162497 1.664149 -0.364712 5 1 0 -0.200489 0.743080 -1.507474 6 6 0 0.597708 0.747784 0.497599 7 1 0 1.162497 1.664149 0.364712 8 1 0 0.200489 0.743080 1.507474 9 6 0 -2.727410 -0.366435 0.197141 10 1 0 -3.166992 0.570455 0.487255 11 1 0 -3.337209 -1.239507 0.331842 12 6 0 1.510490 -0.438507 0.299757 13 1 0 1.109945 -1.395228 0.584955 14 6 0 2.727410 -0.366435 -0.197141 15 1 0 3.337209 -1.239507 -0.331842 16 1 0 3.166992 0.570455 -0.487255 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344958 1.6565132 1.5528024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4681065155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691530323 A.U. after 13 cycles Convg = 0.5660D-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 -0.000016710 0.000038284 0.000001775 2 1 -0.000010982 0.000000891 -0.000000403 3 6 -0.000054102 -0.000063073 -0.000009498 4 1 0.000004127 -0.000001206 0.000007650 5 1 0.000011049 -0.000008970 0.000009873 6 6 0.000054087 0.000063062 -0.000009650 7 1 -0.000004115 0.000001215 0.000007655 8 1 -0.000011034 0.000008980 0.000009881 9 6 0.000011969 -0.000013367 -0.000003497 10 1 -0.000010318 -0.000011320 -0.000003890 11 1 0.000011448 0.000002104 -0.000001938 12 6 0.000016715 -0.000038281 0.000001790 13 1 0.000010979 -0.000000892 -0.000000419 14 6 -0.000011973 0.000013364 -0.000003493 15 1 -0.000011451 -0.000002106 -0.000001918 16 1 0.000010311 0.000011315 -0.000003918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063073 RMS 0.000020377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077677 RMS 0.000012711 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.14D-07 DEPred=-5.49D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 6.66D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00259 0.01253 0.01819 Eigenvalues --- 0.02681 0.02681 0.03299 0.03507 0.04001 Eigenvalues --- 0.04699 0.05258 0.05359 0.09109 0.09430 Eigenvalues --- 0.12724 0.12727 0.14471 0.15939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20540 0.21990 Eigenvalues --- 0.22000 0.22253 0.27909 0.28519 0.31126 Eigenvalues --- 0.36987 0.37179 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37288 0.37351 Eigenvalues --- 0.53930 0.62449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.25512961D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92630 0.10433 -0.01355 -0.01966 0.00258 Iteration 1 RMS(Cart)= 0.00032389 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R2 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R3 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R4 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R5 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R6 2.93938 -0.00008 -0.00007 -0.00018 -0.00025 2.93913 R7 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R8 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R9 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R10 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 R11 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R12 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R13 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R14 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R15 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 A1 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A2 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A3 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A4 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A5 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A6 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A7 1.88419 0.00000 0.00004 -0.00014 -0.00010 1.88408 A8 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A9 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A10 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A11 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A12 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A13 1.88419 0.00000 0.00004 -0.00014 -0.00010 1.88408 A14 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A15 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A16 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A17 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A18 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 A19 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A20 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A21 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A22 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A23 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A24 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 D1 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D2 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D3 -1.22233 0.00000 -0.00003 -0.00009 -0.00013 -1.22246 D4 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D5 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D6 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D7 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 D8 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D9 0.01795 -0.00001 -0.00020 -0.00016 -0.00036 0.01759 D10 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D11 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D12 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D13 1.11067 0.00001 0.00029 0.00015 0.00044 1.11111 D14 -0.93653 0.00001 0.00026 0.00017 0.00043 -0.93611 D15 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D16 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D17 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D18 -3.13246 -0.00001 0.00024 -0.00005 0.00019 -3.13227 D19 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D20 -1.22233 0.00000 -0.00003 -0.00009 -0.00013 -1.22246 D21 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D22 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D23 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D24 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D25 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D26 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D27 0.01795 -0.00001 -0.00020 -0.00016 -0.00036 0.01759 D28 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D29 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-3.043044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0846 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5555 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5098 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.0376 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.5369 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.4233 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.4489 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.8661 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.3822 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.9558 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.7723 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.3062 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.7723 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.3062 -DE/DX = 0.0 ! ! A12 A(3,6,12) 112.3822 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.9558 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.4489 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.8661 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.8494 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.869 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2813 -DE/DX = 0.0 ! ! A19 A(6,12,13) 116.0376 -DE/DX = 0.0 ! ! A20 A(6,12,14) 124.4233 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5369 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8494 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2813 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 169.0014 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 50.6279 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -70.0344 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) -11.5385 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -129.912 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 109.4257 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -179.5294 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.2459 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 1.0282 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.1965 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -175.0114 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -57.9201 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 63.6366 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -53.6594 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 63.4319 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -175.0114 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 63.4319 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -179.4769 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -57.9201 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -70.0344 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) 109.4257 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 169.0014 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -11.5385 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) 50.6279 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) -129.912 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) -179.1965 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) 1.0282 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2459 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270052 1.515757 -0.439543 2 1 0 0.562222 1.120294 -1.396275 3 6 0 0.486468 0.607631 0.747077 4 1 0 0.343365 1.170239 1.663246 5 1 0 1.503850 0.230062 0.741794 6 6 0 -0.485368 -0.606852 0.748492 7 1 0 -0.340849 -1.168458 1.665053 8 1 0 -1.502758 -0.229288 0.744368 9 6 0 -0.250289 2.722855 -0.367730 10 1 0 -0.548147 3.157243 0.569153 11 1 0 -0.397461 3.329450 -1.241020 12 6 0 -0.270784 -1.516276 -0.437467 13 1 0 -0.564433 -1.121859 -1.394179 14 6 0 0.249668 -2.723295 -0.365138 15 1 0 0.395491 -3.330845 -1.237990 16 1 0 0.548973 -3.156658 0.571759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075681 0.000000 3 C 1.509833 2.205112 0.000000 4 H 2.132248 3.067745 1.084606 0.000000 5 H 2.137950 2.500103 1.085197 1.754917 0.000000 6 C 2.547069 2.946270 1.555454 2.163706 2.158115 7 H 3.465189 3.927550 2.163706 2.436730 2.492224 8 H 2.754938 3.266170 2.158115 2.492224 3.041496 9 C 1.316433 2.070334 2.501955 2.624482 3.243774 10 H 2.093178 3.040558 2.757282 2.437215 3.578951 11 H 2.092229 2.413601 3.484560 3.694019 4.141588 12 C 3.079892 2.926553 2.547069 3.465189 2.754938 13 H 2.926553 2.509304 2.946270 3.927550 3.266170 14 C 4.239754 3.991755 3.519683 4.391210 3.394199 15 H 4.913533 4.457072 4.411391 5.355338 4.222330 16 H 4.788736 4.708041 3.768888 4.467175 3.522865 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.085197 1.754917 0.000000 9 C 3.519683 4.391210 3.394199 0.000000 10 H 3.768888 4.467176 3.522865 1.074785 0.000000 11 H 4.411391 5.355338 4.222330 1.073431 1.824579 12 C 1.509833 2.132248 2.137950 4.239754 4.788736 13 H 2.205112 3.067745 2.500103 3.991755 4.708041 14 C 2.501955 2.624482 3.243774 5.469050 6.007507 15 H 3.484560 3.694020 4.141588 6.149933 6.800846 16 H 2.757282 2.437215 3.578951 6.007507 6.408512 11 12 13 14 15 11 H 0.000000 12 C 4.913533 0.000000 13 H 4.457072 1.075681 0.000000 14 C 6.149933 1.316433 2.070334 0.000000 15 H 6.707333 2.092229 2.413601 1.073431 0.000000 16 H 6.800846 2.093178 3.040558 1.074785 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510490 -0.438507 -0.299757 2 1 0 -1.109945 -1.395229 -0.584955 3 6 0 -0.597708 0.747784 -0.497599 4 1 0 -1.162497 1.664149 -0.364712 5 1 0 -0.200489 0.743080 -1.507474 6 6 0 0.597708 0.747784 0.497599 7 1 0 1.162497 1.664149 0.364712 8 1 0 0.200489 0.743080 1.507474 9 6 0 -2.727410 -0.366435 0.197141 10 1 0 -3.166992 0.570455 0.487255 11 1 0 -3.337209 -1.239507 0.331842 12 6 0 1.510490 -0.438507 0.299757 13 1 0 1.109945 -1.395228 0.584955 14 6 0 2.727410 -0.366435 -0.197141 15 1 0 3.337209 -1.239507 -0.331842 16 1 0 3.166992 0.570455 -0.487255 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344958 1.6565132 1.5528024 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09949 -1.05163 -0.97615 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61204 Alpha occ. eigenvalues -- -0.56498 -0.55841 -0.53459 -0.50903 -0.47434 Alpha occ. eigenvalues -- -0.45906 -0.37321 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33532 0.34624 0.36228 0.37543 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45082 0.49783 0.52815 Alpha virt. eigenvalues -- 0.58399 0.61656 0.85087 0.89120 0.94307 Alpha virt. eigenvalues -- 0.94644 0.98752 1.01037 1.02238 1.03406 Alpha virt. eigenvalues -- 1.09217 1.09382 1.11378 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20946 1.28286 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39432 1.41412 1.43198 Alpha virt. eigenvalues -- 1.43666 1.45675 1.63142 1.64858 1.67817 Alpha virt. eigenvalues -- 1.72743 1.76908 1.99123 2.09017 2.35747 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292946 0.398315 0.269553 -0.050738 -0.046038 -0.089704 2 H 0.398315 0.454043 -0.038321 0.002159 -0.000701 -0.000602 3 C 0.269553 -0.038321 5.452853 0.391612 0.382221 0.249767 4 H -0.050738 0.002159 0.391612 0.496387 -0.022046 -0.039378 5 H -0.046038 -0.000701 0.382221 -0.022046 0.503025 -0.048016 6 C -0.089704 -0.000602 0.249767 -0.039378 -0.048016 5.452853 7 H 0.003775 -0.000032 -0.039378 -0.002235 -0.000591 0.391612 8 H -0.000132 0.000242 -0.048016 -0.000591 0.003400 0.382221 9 C 0.541315 -0.041772 -0.081041 0.001129 0.001477 0.000614 10 H -0.054862 0.002279 -0.001878 0.002309 0.000056 0.000052 11 H -0.051304 -0.001996 0.002588 0.000060 -0.000060 -0.000067 12 C 0.000227 0.001727 -0.089704 0.003775 -0.000132 0.269553 13 H 0.001727 0.000276 -0.000602 -0.000032 0.000242 -0.038321 14 C 0.000114 0.000110 0.000614 -0.000035 0.001359 -0.081041 15 H 0.000002 -0.000002 -0.000067 0.000001 -0.000012 0.002588 16 H 0.000000 0.000000 0.000052 -0.000002 0.000085 -0.001878 7 8 9 10 11 12 1 C 0.003775 -0.000132 0.541315 -0.054862 -0.051304 0.000227 2 H -0.000032 0.000242 -0.041772 0.002279 -0.001996 0.001727 3 C -0.039378 -0.048016 -0.081041 -0.001878 0.002588 -0.089704 4 H -0.002235 -0.000591 0.001129 0.002309 0.000060 0.003775 5 H -0.000591 0.003400 0.001477 0.000056 -0.000060 -0.000132 6 C 0.391612 0.382221 0.000614 0.000052 -0.000067 0.269553 7 H 0.496387 -0.022046 -0.000035 -0.000002 0.000001 -0.050738 8 H -0.022046 0.503025 0.001359 0.000085 -0.000012 -0.046038 9 C -0.000035 0.001359 5.196560 0.399739 0.396480 0.000114 10 H -0.000002 0.000085 0.399739 0.469890 -0.021695 0.000000 11 H 0.000001 -0.000012 0.396480 -0.021695 0.466168 0.000002 12 C -0.050738 -0.046038 0.000114 0.000000 0.000002 5.292946 13 H 0.002159 -0.000701 0.000110 0.000000 -0.000002 0.398315 14 C 0.001129 0.001477 0.000000 0.000000 0.000000 0.541315 15 H 0.000060 -0.000060 0.000000 0.000000 0.000000 -0.051304 16 H 0.002309 0.000056 0.000000 0.000000 0.000000 -0.054862 13 14 15 16 1 C 0.001727 0.000114 0.000002 0.000000 2 H 0.000276 0.000110 -0.000002 0.000000 3 C -0.000602 0.000614 -0.000067 0.000052 4 H -0.000032 -0.000035 0.000001 -0.000002 5 H 0.000242 0.001359 -0.000012 0.000085 6 C -0.038321 -0.081041 0.002588 -0.001878 7 H 0.002159 0.001129 0.000060 0.002309 8 H -0.000701 0.001477 -0.000060 0.000056 9 C 0.000110 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000000 0.000000 12 C 0.398315 0.541315 -0.051304 -0.054862 13 H 0.454043 -0.041772 -0.001996 0.002279 14 C -0.041772 5.196560 0.396480 0.399739 15 H -0.001996 0.396480 0.466168 -0.021695 16 H 0.002279 0.399739 -0.021695 0.469890 Mulliken atomic charges: 1 1 C -0.215196 2 H 0.224276 3 C -0.450252 4 H 0.217624 5 H 0.225733 6 C -0.450252 7 H 0.217624 8 H 0.225733 9 C -0.416049 10 H 0.204026 11 H 0.209838 12 C -0.215196 13 H 0.224276 14 C -0.416049 15 H 0.209838 16 H 0.204026 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009080 3 C -0.006896 6 C -0.006896 9 C -0.002184 12 C 0.009080 14 C -0.002184 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8390 YY= -36.5657 ZZ= -41.5246 XY= 0.0000 XZ= -2.1789 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1375 YY= 2.4107 ZZ= -2.5482 XY= 0.0000 XZ= -2.1789 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6810 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4846 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2941 YYZ= 0.0000 XYZ= -0.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3111 YYYY= -147.3271 ZZZZ= -92.3645 XXXY= 0.0000 XXXZ= -35.2148 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2367 ZZZY= 0.0000 XXYY= -156.3632 XXZZ= -180.4042 YYZZ= -42.7062 XXYZ= 0.0000 YYXZ= -1.9414 ZZXY= 0.0000 N-N= 2.164681065155D+02 E-N=-9.711230965548D+02 KE= 2.312813125998D+02 1|1|UNPC-CHWS-136|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.2700516026,1.515 7572524,-0.4395431192|H,0.562222271,1.1202938535,-1.3962748847|C,0.486 467814,0.6076312522,0.7470771924|H,0.3433645201,1.1702386756,1.6632459 086|H,1.5038502896,0.2300620384,0.7417943475|C,-0.4853678646,-0.606852 4711,0.7484919685|H,-0.3408489971,-1.1684576601,1.665053309|H,-1.50275 76061,-0.2292884018,0.7443678034|C,-0.2502894599,2.7228549886,-0.36773 0074|H,-0.5481470312,3.1572431798,0.5691533205|H,-0.3974613046,3.32945 0481,-1.2410201823|C,-0.2707841958,-1.5162759247,-0.4374673076|H,-0.56 44327723,-1.1218588963,-1.394178545|C,0.2496682293,-2.7232948238,-0.36 5137992|H,0.3954913943,-3.3308451941,-1.2379904472|H,0.5489731105,-3.1 566583196,0.5717586923||Version=IA32W-G09RevB.01|State=1-A|HF=-231.691 5303|RMSD=5.660e-009|RMSF=2.038e-005|Dipole=0.0000389,0.0000276,0.0503 949|Quadrupole=-1.8309421,0.0386561,1.792286,-1.6574241,0.0037049,0.00 22392|PG=C01 [X(C6H10)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:05:39 2011.