Entering Link 1 = C:\G09W\l1.exe PID= 3732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 09-Mar-2013 ****************************************** %chk=rl_gauche15hexadieneopt4.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; -------------------------------- 15hexadiene optimization gauche4 -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.53868 0.19635 0.34693 C -1.45375 -0.17213 -0.37674 H -2.6757 1.22142 0.62145 H -3.25828 -0.53779 0.64379 H -1.31673 -1.1972 -0.65126 C 0.66788 1.00697 0.28106 C -0.41806 0.88448 -0.80399 H 1.38748 1.74111 -0.0158 H 0.21694 1.30282 1.20519 H 0.03288 0.58863 -1.72812 H -0.90393 1.82936 -0.9306 C 1.36716 -0.35296 0.46329 C 2.46108 -0.65694 -0.27665 H 0.98932 -1.05783 1.17412 H 2.94694 -1.60182 -0.15003 H 2.83892 0.04794 -0.98748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A8 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A10 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A12 A(9,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,6) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(2,7,11) 109.4712 estimate D2E/DX2 ! ! A16 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.4712 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(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,7,6) 90.0 estimate D2E/DX2 ! ! D6 D(1,2,7,10) -150.0 estimate D2E/DX2 ! ! D7 D(1,2,7,11) -30.0 estimate D2E/DX2 ! ! D8 D(5,2,7,6) -90.0 estimate D2E/DX2 ! ! D9 D(5,2,7,10) 30.0 estimate D2E/DX2 ! ! D10 D(5,2,7,11) 150.0 estimate D2E/DX2 ! ! D11 D(8,6,7,2) 180.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D13 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D14 D(9,6,7,2) -60.0 estimate D2E/DX2 ! ! D15 D(9,6,7,10) -180.0 estimate D2E/DX2 ! ! D16 D(9,6,7,11) 60.0 estimate D2E/DX2 ! ! D17 D(12,6,7,2) 60.0 estimate D2E/DX2 ! ! D18 D(12,6,7,10) -60.0 estimate D2E/DX2 ! ! D19 D(12,6,7,11) 180.0 estimate D2E/DX2 ! ! D20 D(7,6,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(7,6,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(8,6,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(8,6,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(9,6,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(9,6,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(6,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(6,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -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 -2.538685 0.196350 0.346932 2 6 0 -1.453746 -0.172127 -0.376739 3 1 0 -2.675701 1.221419 0.621453 4 1 0 -3.258283 -0.537786 0.643786 5 1 0 -1.316729 -1.197195 -0.651259 6 6 0 0.667882 1.006969 0.281057 7 6 0 -0.418063 0.884480 -0.803987 8 1 0 1.387480 1.741105 -0.015798 9 1 0 0.216940 1.302822 1.205190 10 1 0 0.032878 0.588627 -1.728121 11 1 0 -0.903927 1.829364 -0.930602 12 6 0 1.367162 -0.352957 0.463288 13 6 0 2.461079 -0.656936 -0.276650 14 1 0 0.989321 -1.057834 1.174122 15 1 0 2.946943 -1.601820 -0.150035 16 1 0 2.838921 0.047941 -0.987483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 3.308098 2.514809 3.367701 4.234691 3.109057 7 C 2.509019 1.540000 2.691159 3.490808 2.272510 8 H 4.234691 3.444314 4.145552 5.216465 4.043534 9 H 3.091012 2.732978 2.952076 3.972429 3.471114 10 H 3.327561 2.148263 3.641061 4.210284 2.483995 11 H 2.640315 2.148263 2.432624 3.691218 3.067328 12 C 3.946000 2.948875 4.341477 4.632654 3.026256 13 C 5.110244 3.946000 5.542682 5.794179 3.834586 14 H 3.834586 3.026256 4.351187 4.312059 2.944369 15 H 5.794179 4.632654 6.338769 6.345640 4.312058 16 H 5.542683 4.341478 5.863172 6.338771 4.351188 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 2.468846 2.468846 1.747303 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.308098 2.640315 3.327561 3.091012 14 H 2.272510 3.109057 3.067328 2.483995 3.471114 15 H 3.490808 4.234691 3.691218 4.210284 3.972428 16 H 2.691159 3.367702 2.432624 3.641061 2.952077 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 C 4.234691 1.355200 0.000000 14 H 4.043534 1.070000 2.105120 0.000000 15 H 5.216465 2.105120 1.070000 2.425200 0.000000 16 H 4.145553 2.105120 1.070000 3.052261 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 -2.541202 -0.415471 0.266353 2 6 0 -1.399734 -0.449032 -0.463369 3 1 0 -2.829187 0.484678 0.768046 4 1 0 -3.154463 -1.289122 0.340812 5 1 0 -1.111748 -1.349181 -0.965061 6 6 0 0.517097 0.808373 0.570535 7 6 0 -0.517097 0.808373 -0.570536 8 1 0 1.130358 1.682025 0.496075 9 1 0 0.009138 0.808373 1.512277 10 1 0 -0.009138 0.808373 -1.512278 11 1 0 -1.130358 1.682025 -0.496076 12 6 0 1.399734 -0.449031 0.463369 13 6 0 2.541201 -0.415471 -0.266353 14 1 0 1.111748 -1.349181 0.965061 15 1 0 3.154462 -1.289122 -0.340813 16 1 0 2.829188 0.484679 -0.768044 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248805 1.8528589 1.7493310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2057054825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682482825 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 5.227702 0.523951 0.400076 0.394367 -0.039684 0.000750 2 C 0.523951 5.314278 -0.054184 -0.050313 0.399266 -0.100187 3 H 0.400076 -0.054184 0.465065 -0.018973 0.001942 0.000207 4 H 0.394367 -0.050313 -0.018973 0.463304 -0.001248 -0.000052 5 H -0.039684 0.399266 0.001942 -0.001248 0.437617 0.000431 6 C 0.000750 -0.100187 0.000207 -0.000052 0.000431 5.456798 7 C -0.090496 0.278371 -0.001953 0.002491 -0.030615 0.244121 8 H -0.000038 0.004395 -0.000005 0.000001 -0.000023 0.389011 9 H 0.002718 -0.001200 0.000355 -0.000019 0.000100 0.384401 10 H 0.002709 -0.042345 0.000056 -0.000053 -0.001140 -0.045012 11 H -0.000614 -0.043628 0.001569 0.000047 0.001665 -0.042389 12 C 0.000134 -0.003885 -0.000001 -0.000001 0.001773 0.278371 13 C 0.000005 0.000134 0.000000 0.000000 0.000191 -0.090496 14 H 0.000191 0.001773 -0.000001 -0.000001 -0.000006 -0.030615 15 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.002491 16 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 -0.001953 7 8 9 10 11 12 1 C -0.090496 -0.000038 0.002718 0.002709 -0.000614 0.000134 2 C 0.278371 0.004395 -0.001200 -0.042345 -0.043628 -0.003885 3 H -0.001953 -0.000005 0.000355 0.000056 0.001569 -0.000001 4 H 0.002491 0.000001 -0.000019 -0.000053 0.000047 -0.000001 5 H -0.030615 -0.000023 0.000100 -0.001140 0.001665 0.001773 6 C 0.244121 0.389011 0.384401 -0.045012 -0.042389 0.278371 7 C 5.456798 -0.042389 -0.045012 0.384401 0.389011 -0.100187 8 H -0.042389 0.490734 -0.021363 -0.000956 -0.001151 -0.043628 9 H -0.045012 -0.021363 0.493192 0.003259 -0.000956 -0.042345 10 H 0.384401 -0.000956 0.003259 0.493192 -0.021363 -0.001200 11 H 0.389011 -0.001151 -0.000956 -0.021363 0.490734 0.004395 12 C -0.100187 -0.043628 -0.042345 -0.001200 0.004395 5.314278 13 C 0.000750 -0.000614 0.002709 0.002718 -0.000038 0.523951 14 H 0.000431 0.001665 -0.001140 0.000100 -0.000023 0.399266 15 H -0.000052 0.000047 -0.000053 -0.000019 0.000001 -0.050313 16 H 0.000207 0.001569 0.000056 0.000355 -0.000005 -0.054184 13 14 15 16 1 C 0.000005 0.000191 0.000000 0.000000 2 C 0.000134 0.001773 -0.000001 -0.000001 3 H 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 -0.000001 0.000000 0.000000 5 H 0.000191 -0.000006 -0.000001 -0.000001 6 C -0.090496 -0.030615 0.002491 -0.001953 7 C 0.000750 0.000431 -0.000052 0.000207 8 H -0.000614 0.001665 0.000047 0.001569 9 H 0.002709 -0.001140 -0.000053 0.000056 10 H 0.002718 0.000100 -0.000019 0.000355 11 H -0.000038 -0.000023 0.000001 -0.000005 12 C 0.523951 0.399266 -0.050313 -0.054184 13 C 5.227702 -0.039684 0.394367 0.400076 14 H -0.039684 0.437617 -0.001248 0.001942 15 H 0.394367 -0.001248 0.463304 -0.018973 16 H 0.400076 0.001942 -0.018973 0.465065 Mulliken atomic charges: 1 1 C -0.421773 2 C -0.226425 3 H 0.205848 4 H 0.210450 5 H 0.229734 6 C -0.445877 7 C -0.445877 8 H 0.222745 9 H 0.225298 10 H 0.225298 11 H 0.222745 12 C -0.226425 13 C -0.421773 14 H 0.229734 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 -0.005475 2 C 0.003309 6 C 0.002165 7 C 0.002165 12 C 0.003309 13 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= -40.3754 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= -774.7784 YYYY= -156.7865 ZZZZ= -115.5153 XXXY= 0.0000 XXXZ= -35.3458 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= 2.182057054825D+02 E-N=-9.745354817541D+02 KE= 2.311267436308D+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 0.041188108 -0.021549879 -0.028611941 2 6 -0.037010688 0.033746461 0.020933585 3 1 -0.004946826 0.001380735 0.001923684 4 1 -0.003764252 0.002257716 0.003888490 5 1 0.003778812 -0.001251508 -0.001457395 6 6 0.003988052 -0.026478741 -0.001389654 7 6 -0.010562406 -0.020748081 0.013300892 8 1 0.007549706 0.006659678 -0.000853107 9 1 -0.004441852 0.004777670 0.007250789 10 1 0.005041001 -0.000473691 -0.008336303 11 1 -0.005512115 0.007977257 -0.002838508 12 6 0.043004438 0.009309389 -0.031792837 13 6 -0.043398897 0.005668274 0.032617601 14 1 -0.003870868 0.000590542 0.001624041 15 1 0.003957841 -0.000867160 -0.004239187 16 1 0.004999946 -0.000998664 -0.002020149 ------------------------------------------------------------------- Cartesian Forces: Max 0.043398897 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=-1.37767783D-02 EMin= 2.36824055D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884446 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 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R2 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R3 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R4 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R5 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 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 0.00946 0.00000 0.02449 0.02449 2.04650 R11 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R12 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R13 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 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 0.00280 0.00000 0.01614 0.01614 2.11053 A2 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A3 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A4 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A5 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A6 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A7 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A8 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A9 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A10 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A11 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A12 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A13 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A14 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A15 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A16 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A17 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A18 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A19 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A20 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 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 3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D2 0.00000 0.00134 0.00000 0.03802 0.03821 0.03820 D3 0.00000 0.00052 0.00000 0.00783 0.00764 0.00764 D4 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D5 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D6 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D7 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D8 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D9 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D10 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D11 -3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D12 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D13 -1.04720 0.00171 0.00000 0.03312 0.03335 -1.01384 D14 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D15 3.14159 -0.00254 0.00000 -0.02207 -0.02188 3.11971 D16 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D17 1.04720 0.00126 0.00000 0.01598 0.01555 1.06275 D18 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D19 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D20 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D21 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D22 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D23 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D24 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D25 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D26 -3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D27 0.00000 0.00134 0.00000 0.03801 0.03820 0.03820 D28 0.00000 0.00052 0.00000 0.00783 0.00764 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 0.163765 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-7.339390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569560 0.183890 0.330015 2 6 0 -1.502175 -0.132759 -0.367881 3 1 0 -2.762362 1.201430 0.612037 4 1 0 -3.277891 -0.561713 0.635460 5 1 0 -1.334541 -1.155147 -0.646380 6 6 0 0.696140 0.988762 0.265070 7 6 0 -0.448954 0.883775 -0.783230 8 1 0 1.416334 1.736325 -0.045646 9 1 0 0.263751 1.298584 1.208390 10 1 0 -0.013553 0.595583 -1.732005 11 1 0 -0.931042 1.846637 -0.903904 12 6 0 1.423404 -0.336199 0.440274 13 6 0 2.488743 -0.667545 -0.253914 14 1 0 1.016989 -1.029082 1.151386 15 1 0 2.960238 -1.623243 -0.130271 16 1 0 2.917951 0.013122 -0.964246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314014 0.000000 3 H 1.073358 2.080474 0.000000 4 H 1.072825 2.084193 1.837115 0.000000 5 H 2.066794 1.072819 3.029149 2.402475 0.000000 6 C 3.364050 2.547749 3.482363 4.281832 3.090429 7 C 2.495220 1.521556 2.720208 3.479225 2.227150 8 H 4.294010 3.480661 4.263820 5.270733 4.035939 9 H 3.168869 2.766200 3.085844 4.041309 3.466338 10 H 3.309771 2.146465 3.662995 4.195250 2.447171 11 H 2.640459 2.128737 2.463353 3.698309 3.039710 12 C 4.028202 3.041960 4.462560 4.710747 3.075347 13 C 5.162590 4.028202 5.640660 5.835773 3.874182 14 H 3.874182 3.075347 4.421490 4.350932 2.962693 15 H 5.835773 4.710746 6.424791 6.373966 4.350932 16 H 5.640660 4.462560 6.013543 6.424792 4.421490 6 7 8 9 10 6 C 0.000000 7 C 1.556019 0.000000 8 H 1.083547 2.179488 0.000000 9 H 1.082960 2.155588 1.758599 0.000000 10 H 2.155588 1.082960 2.487906 3.035956 0.000000 11 H 2.179488 1.083547 2.501789 2.487906 1.758599 12 C 1.521556 2.547749 2.128737 2.146465 2.766200 13 C 2.495220 3.364050 2.640459 3.309771 3.168869 14 H 2.227150 3.090429 3.039710 2.447171 3.466338 15 H 3.479224 4.281832 3.698309 4.195250 4.041308 16 H 2.720208 3.482363 2.463353 3.662995 3.085844 11 12 13 14 15 11 H 0.000000 12 C 3.480661 0.000000 13 C 4.294010 1.314014 0.000000 14 H 4.035939 1.072819 2.066794 0.000000 15 H 5.270733 2.084193 1.072825 2.402475 0.000000 16 H 4.263820 2.080474 1.073358 3.029149 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 -2.567991 -0.429074 0.261736 2 6 0 -1.456310 -0.421427 -0.438793 3 1 0 -2.907024 0.454560 0.768039 4 1 0 -3.168116 -1.314319 0.346272 5 1 0 -1.141555 -1.313941 -0.944054 6 6 0 0.551522 0.796933 0.548746 7 6 0 -0.551522 0.796933 -0.548746 8 1 0 1.163189 1.686925 0.460139 9 1 0 0.065703 0.808188 1.516555 10 1 0 -0.065702 0.808187 -1.516555 11 1 0 -1.163189 1.686924 -0.460140 12 6 0 1.456310 -0.421427 0.438794 13 6 0 2.567991 -0.429074 -0.261736 14 1 0 1.141555 -1.313941 0.944055 15 1 0 3.168115 -1.314319 -0.346272 16 1 0 2.907024 0.454560 -0.768040 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107017 1.7992736 1.6988083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1138594790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689754430 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 -0.000620966 -0.001232640 -0.000627425 2 6 0.005214626 0.003622021 -0.000656317 3 1 -0.002617059 0.000288289 0.001692906 4 1 -0.001699610 0.001600596 0.000856409 5 1 0.002277854 -0.001305583 -0.000297800 6 6 0.000772994 -0.005795226 0.001867720 7 6 -0.002356288 -0.005578248 0.001000813 8 1 -0.001893299 0.002049934 -0.001278910 9 1 0.000630444 0.001033805 0.000618812 10 1 -0.000382229 0.000749218 -0.001068516 11 1 0.002435465 0.001844709 0.000296631 12 6 -0.004054281 0.004713187 -0.001445913 13 6 0.000322509 -0.000911148 0.001168078 14 1 -0.002512668 -0.000381185 0.000723223 15 1 0.001994754 0.000519466 -0.001391095 16 1 0.002487754 -0.001217195 -0.001458618 ------------------------------------------------------------------- Cartesian Forces: Max 0.005795226 RMS 0.002188481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005189772 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=-2.05230895D-03 EMin= 2.34384780D-03 Quartic linear search produced a step of 0.03261. Iteration 1 RMS(Cart)= 0.09221453 RMS(Int)= 0.00343379 Iteration 2 RMS(Cart)= 0.00611857 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00002995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R2 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 R3 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R4 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R5 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 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 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R11 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R12 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R13 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 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 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A2 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A3 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 A4 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A5 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A6 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A7 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A8 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A9 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A10 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A11 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A12 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A13 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A14 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A15 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A16 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A17 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A18 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A19 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A20 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 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 -3.13166 0.00001 0.00032 0.00373 0.00408 -3.12758 D2 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D3 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D4 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D5 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D6 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D7 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D8 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38068 D9 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 D10 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D11 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D12 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D13 -1.01384 0.00151 0.00109 0.03418 0.03523 -0.97861 D14 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D15 3.11971 -0.00055 -0.00071 0.00001 -0.00065 3.11906 D16 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D17 1.06275 -0.00079 0.00051 0.00325 0.00375 1.06650 D18 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D19 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D20 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D21 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38068 D22 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D23 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D24 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D25 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 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 0.303729 0.001800 NO RMS Displacement 0.091177 0.001200 NO Predicted change in Energy=-1.314020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629210 0.202693 0.315820 2 6 0 -1.510938 -0.119367 -0.297339 3 1 0 -2.895416 1.226536 0.509045 4 1 0 -3.332351 -0.539994 0.641870 5 1 0 -1.282660 -1.153358 -0.485654 6 6 0 0.716059 0.967542 0.241901 7 6 0 -0.472113 0.881719 -0.754191 8 1 0 1.413848 1.726048 -0.098953 9 1 0 0.327398 1.277008 1.206471 10 1 0 -0.080346 0.594571 -1.724389 11 1 0 -0.927830 1.862125 -0.851912 12 6 0 1.430722 -0.359968 0.372349 13 6 0 2.552012 -0.660347 -0.246277 14 1 0 0.957003 -1.089091 1.005344 15 1 0 3.017917 -1.621839 -0.142512 16 1 0 3.059375 0.048145 -0.876418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315377 0.000000 3 H 1.075386 2.092483 0.000000 4 H 1.073453 2.092029 1.824605 0.000000 5 H 2.072301 1.075505 3.042088 2.418421 0.000000 6 C 3.432387 2.536072 3.630591 4.338463 3.003736 7 C 2.501813 1.513289 2.754462 3.485860 2.206952 8 H 4.340387 3.463998 4.380516 5.311325 3.963795 9 H 3.269395 2.755138 3.297799 4.124807 3.370794 10 H 3.288271 2.143076 3.648592 4.178751 2.456680 11 H 2.648019 2.138662 2.475393 3.712584 3.058298 12 C 4.099126 3.026506 4.609897 4.774089 2.954332 13 C 5.282599 4.099126 5.814233 5.952229 3.873638 14 H 3.873638 2.954332 4.522120 4.339606 2.691336 15 H 5.952229 4.774089 6.595852 6.489342 4.339606 16 H 5.814233 4.609897 6.226366 6.595852 4.522120 6 7 8 9 10 6 C 0.000000 7 C 1.552841 0.000000 8 H 1.085551 2.167735 0.000000 9 H 1.084998 2.153988 1.756741 0.000000 10 H 2.153988 1.084998 2.480907 3.036761 0.000000 11 H 2.167735 1.085551 2.463518 2.480907 1.756741 12 C 1.513289 2.536072 2.138662 2.143076 2.755138 13 C 2.501813 3.432387 2.648019 3.288271 3.269395 14 H 2.206952 3.003736 3.058298 2.456680 3.370794 15 H 3.485860 4.338463 3.712584 4.178751 4.124808 16 H 2.754462 3.630591 2.475393 3.648592 3.297799 11 12 13 14 15 11 H 0.000000 12 C 3.463998 0.000000 13 C 4.340387 1.315377 0.000000 14 H 3.963795 1.075505 2.072301 0.000000 15 H 5.311325 2.092029 1.073453 2.418421 0.000000 16 H 4.380516 2.092483 1.075386 3.042088 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 -2.631294 -0.414680 0.229682 2 6 0 -1.465107 -0.425961 -0.378675 3 1 0 -3.045705 0.486713 0.644665 4 1 0 -3.227779 -1.301422 0.330651 5 1 0 -1.086878 -1.343369 -0.793423 6 6 0 0.570626 0.785687 0.526513 7 6 0 -0.570626 0.785687 -0.526512 8 1 0 1.159875 1.690502 0.414632 9 1 0 0.120359 0.797299 1.513602 10 1 0 -0.120359 0.797299 -1.513602 11 1 0 -1.159875 1.690502 -0.414632 12 6 0 1.465107 -0.425961 0.378675 13 6 0 2.631294 -0.414680 -0.229682 14 1 0 1.086878 -1.343369 0.793423 15 1 0 3.227779 -1.301422 -0.330650 16 1 0 3.045705 0.486713 -0.644665 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9481038 1.7488815 1.6396784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6079381276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.691121916 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 -0.001731560 0.000508235 -0.000182736 2 6 0.001534551 0.000682940 -0.001665650 3 1 0.000173673 -0.000283544 0.000136117 4 1 0.000108708 -0.000045577 0.000147629 5 1 0.000133620 -0.000092491 0.000713832 6 6 0.001391285 -0.000503167 0.000469088 7 6 -0.001501275 -0.000286859 -0.000269848 8 1 -0.000627714 -0.000514889 -0.000232650 9 1 0.000735637 -0.000166365 -0.000082114 10 1 -0.000746752 0.000086501 0.000102257 11 1 0.000487967 -0.000488988 0.000485840 12 6 -0.001196052 0.001748592 0.001052400 13 6 0.001812111 0.000070313 0.000036845 14 1 -0.000198901 -0.000376446 -0.000595562 15 1 -0.000126116 -0.000079413 -0.000116121 16 1 -0.000249181 -0.000258842 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812111 RMS 0.000743981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001516349 RMS 0.000498054 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=-4.61273514D-04 EMin= 2.08875712D-03 Quartic linear search produced a step of 0.36656. Iteration 1 RMS(Cart)= 0.09668562 RMS(Int)= 0.00335084 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 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R2 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 R3 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R4 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R5 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 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 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R11 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R12 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R13 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 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 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A2 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A3 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 A4 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A5 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A6 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A7 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A8 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A9 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A10 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A11 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A12 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A13 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A14 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A15 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A16 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A17 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A18 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A19 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A20 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 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 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 D2 0.03372 -0.00015 -0.00165 -0.00349 -0.00514 0.02857 D3 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D4 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D5 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D6 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D7 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D8 -1.38068 0.00024 0.04953 0.09118 0.14073 -1.23994 D9 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 D10 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D11 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D12 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D13 -0.97861 0.00018 0.01291 0.01236 0.02524 -0.95337 D14 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D15 3.11906 -0.00002 -0.00024 0.01729 0.01706 3.13612 D16 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D17 1.06650 0.00000 0.00137 0.02060 0.02200 1.08850 D18 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D19 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D20 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D21 -1.38068 0.00024 0.04953 0.09118 0.14073 -1.23994 D22 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D23 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D24 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D25 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 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 0.331281 0.001800 NO RMS Displacement 0.095360 0.001200 NO Predicted change in Energy=-4.097821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696835 0.236921 0.288806 2 6 0 -1.539276 -0.109031 -0.234450 3 1 0 -2.994699 1.265838 0.380810 4 1 0 -3.397308 -0.491138 0.651877 5 1 0 -1.278412 -1.149975 -0.310347 6 6 0 0.734804 0.935361 0.224009 7 6 0 -0.497301 0.867623 -0.724627 8 1 0 1.415555 1.698115 -0.138348 9 1 0 0.391154 1.234408 1.208400 10 1 0 -0.152896 0.573992 -1.710383 11 1 0 -0.934103 1.857260 -0.804245 12 6 0 1.456626 -0.387794 0.313872 13 6 0 2.627768 -0.636167 -0.233994 14 1 0 0.942411 -1.166787 0.848780 15 1 0 3.092460 -1.601831 -0.169888 16 1 0 3.173523 0.115628 -0.775116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316594 0.000000 3 H 1.075108 2.094532 0.000000 4 H 1.073571 2.093768 1.822782 0.000000 5 H 2.072290 1.075814 3.042941 2.418607 0.000000 6 C 3.502594 2.544087 3.747399 4.392303 2.947406 7 C 2.502554 1.509913 2.759993 3.485833 2.202831 8 H 4.385121 3.464973 4.461695 5.346113 3.924112 9 H 3.372878 2.759203 3.485669 4.199960 3.283188 10 H 3.252998 2.137042 3.595495 4.152226 2.489769 11 H 2.632011 2.134760 2.449529 3.701709 3.066912 12 C 4.200254 3.058398 4.749028 4.866786 2.907062 13 C 5.420978 4.200254 5.967222 6.091580 3.940568 14 H 3.940568 2.907061 4.651612 4.396411 2.505178 15 H 6.091580 4.866785 6.751318 6.635211 4.396411 16 H 5.967222 4.749028 6.380134 6.751318 4.651612 6 7 8 9 10 6 C 0.000000 7 C 1.556464 0.000000 8 H 1.084674 2.166208 0.000000 9 H 1.084689 2.158813 1.754466 0.000000 10 H 2.158813 1.084689 2.488973 3.041617 0.000000 11 H 2.166208 1.084674 2.447373 2.488973 1.754466 12 C 1.509913 2.544087 2.134760 2.137042 2.759203 13 C 2.502554 3.502594 2.632011 3.252998 3.372878 14 H 2.202831 2.947406 3.066912 2.489769 3.283188 15 H 3.485833 4.392302 3.701709 4.152226 4.199960 16 H 2.759993 3.747398 2.449529 3.595495 3.485669 11 12 13 14 15 11 H 0.000000 12 C 3.464973 0.000000 13 C 4.385121 1.316594 0.000000 14 H 3.924112 1.075814 2.072290 0.000000 15 H 5.346113 2.093768 1.073571 2.418607 0.000000 16 H 4.461695 2.094532 1.075108 3.042941 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 -2.702879 -0.383682 0.202962 2 6 0 -1.495451 -0.434455 -0.319493 3 1 0 -3.147664 0.542883 0.518400 4 1 0 -3.299891 -1.264983 0.342385 5 1 0 -1.085927 -1.381431 -0.624292 6 6 0 0.593281 0.762213 0.503649 7 6 0 -0.593281 0.762213 -0.503649 8 1 0 1.165776 1.674042 0.371988 9 1 0 0.186803 0.765032 1.509292 10 1 0 -0.186803 0.765031 -1.509292 11 1 0 -1.165776 1.674042 -0.371988 12 6 0 1.495451 -0.434455 0.319493 13 6 0 2.702879 -0.383682 -0.202962 14 1 0 1.085927 -1.381431 0.624292 15 1 0 3.299891 -1.264984 -0.342386 16 1 0 3.147664 0.542883 -0.518401 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6394167 1.6816788 1.5739828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7637273948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691480611 A.U. after 12 cycles Convg = 0.3065D-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 -0.000118140 0.000119347 0.000360581 2 6 0.000172104 0.000263835 0.001094656 3 1 0.000357023 -0.000076766 -0.000239850 4 1 0.000065048 -0.000263638 -0.000598063 5 1 -0.000564431 0.000055440 -0.000115157 6 6 0.000022851 0.000063746 0.000039673 7 6 -0.000008205 0.000041366 -0.000066163 8 1 -0.000038476 -0.000166239 -0.000179022 9 1 -0.000250709 0.000195641 0.000200092 10 1 0.000279054 0.000008002 -0.000251452 11 1 0.000005971 -0.000067271 0.000237919 12 6 -0.000169112 -0.000242224 -0.001100139 13 6 0.000121196 -0.000097275 -0.000366187 14 1 0.000565955 -0.000044522 0.000112415 15 1 -0.000091707 0.000072057 0.000646404 16 1 -0.000348423 0.000138503 0.000224293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100139 RMS 0.000330498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000774843 RMS 0.000316950 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=-2.45513765D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02707 -0.02707 Iteration 1 RMS(Cart)= 0.04708597 RMS(Int)= 0.00051503 Iteration 2 RMS(Cart)= 0.00117426 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 2.48800 -0.00052 0.00006 -0.00080 -0.00074 2.48726 R2 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 R3 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R4 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R5 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 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 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R11 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R12 2.48800 -0.00052 0.00006 -0.00080 -0.00074 2.48726 R13 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 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 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A2 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A3 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 A4 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A5 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A6 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A7 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A8 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A9 1.95688 0.00077 0.00025 0.00548 0.00572 1.96260 A10 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A11 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A12 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A13 1.95688 0.00077 0.00025 0.00548 0.00572 1.96260 A14 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A15 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A16 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A17 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A18 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A19 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A20 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 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 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 D2 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D3 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D4 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D5 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D6 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24960 D7 -0.23755 0.00027 0.00365 0.05067 0.05435 -0.18320 D8 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D9 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D10 2.93006 -0.00015 0.00384 0.01810 0.02193 2.95199 D11 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D12 1.09137 -0.00010 0.00057 0.02584 0.02640 1.11778 D13 -0.95337 0.00003 0.00068 0.02807 0.02875 -0.92462 D14 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99864 D15 3.13612 -0.00024 0.00046 0.02360 0.02406 -3.12301 D16 1.09137 -0.00010 0.00057 0.02584 0.02640 1.11778 D17 1.08850 0.00038 0.00060 0.03662 0.03722 1.12572 D18 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99864 D19 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D20 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D21 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D22 -0.23755 0.00027 0.00365 0.05067 0.05435 -0.18320 D23 2.93006 -0.00015 0.00384 0.01810 0.02193 2.95199 D24 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24960 D25 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 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 0.118400 0.001800 NO RMS Displacement 0.046396 0.001200 NO Predicted change in Energy=-7.806577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729518 0.265495 0.282241 2 6 0 -1.561690 -0.104251 -0.199272 3 1 0 -3.020373 1.298840 0.334381 4 1 0 -3.449711 -0.448300 0.634701 5 1 0 -1.316219 -1.150230 -0.250163 6 6 0 0.738806 0.909275 0.220549 7 6 0 -0.507641 0.848176 -0.709683 8 1 0 1.407067 1.680969 -0.145289 9 1 0 0.409151 1.195736 1.213890 10 1 0 -0.180548 0.543316 -1.698384 11 1 0 -0.929876 1.843793 -0.789583 12 6 0 1.477186 -0.405893 0.282053 13 6 0 2.667054 -0.617318 -0.239390 14 1 0 0.974896 -1.204754 0.798236 15 1 0 3.155115 -1.571030 -0.171284 16 1 0 3.209774 0.158597 -0.747848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316203 0.000000 3 H 1.074764 2.093133 0.000000 4 H 1.073503 2.092487 1.824013 0.000000 5 H 2.070059 1.075601 3.040359 2.414017 0.000000 6 C 3.528107 2.548680 3.781025 4.422467 2.947246 7 C 2.502033 1.509521 2.758077 3.484823 2.204219 8 H 4.392913 3.464598 4.469712 5.360080 3.929754 9 H 3.403611 2.751583 3.542006 4.234281 3.259434 10 H 3.239956 2.138746 3.573172 4.136909 2.501038 11 H 2.622698 2.131322 2.435251 3.692133 3.066661 12 C 4.259944 3.091509 4.810082 4.939683 2.939455 13 C 5.493127 4.259944 6.028905 6.181214 4.018777 14 H 4.018777 2.939456 4.737650 4.491783 2.520182 15 H 6.181215 4.939683 6.828507 6.747878 4.491783 16 H 6.028905 4.810082 6.425426 6.828507 4.737650 6 7 8 9 10 6 C 0.000000 7 C 1.556501 0.000000 8 H 1.084398 2.162913 0.000000 9 H 1.085108 2.159037 1.754609 0.000000 10 H 2.159037 1.085108 2.495372 3.042160 0.000000 11 H 2.162913 1.084398 2.429595 2.495372 1.754609 12 C 1.509521 2.548680 2.131322 2.138746 2.751583 13 C 2.502033 3.528107 2.622698 3.239956 3.403611 14 H 2.204219 2.947246 3.066661 2.501038 3.259434 15 H 3.484823 4.422467 3.692133 4.136909 4.234281 16 H 2.758077 3.781025 2.435251 3.573172 3.542006 11 12 13 14 15 11 H 0.000000 12 C 3.464598 0.000000 13 C 4.392913 1.316203 0.000000 14 H 3.929754 1.075601 2.070059 0.000000 15 H 5.360080 2.092487 1.073503 2.414017 0.000000 16 H 4.469712 2.093133 1.074764 3.040359 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 -2.739644 -0.357713 0.194839 2 6 0 -1.518457 -0.440093 -0.289213 3 1 0 -3.177851 0.583707 0.472007 4 1 0 -3.358277 -1.225374 0.324709 5 1 0 -1.123353 -1.400026 -0.570884 6 6 0 0.599875 0.739814 0.495806 7 6 0 -0.599875 0.739814 -0.495806 8 1 0 1.159133 1.659406 0.363515 9 1 0 0.206392 0.730241 1.507013 10 1 0 -0.206392 0.730241 -1.507013 11 1 0 -1.159133 1.659406 -0.363515 12 6 0 1.518457 -0.440093 0.289212 13 6 0 2.739644 -0.357713 -0.194839 14 1 0 1.123353 -1.400026 0.570884 15 1 0 3.358278 -1.225374 -0.324709 16 1 0 3.177851 0.583707 -0.472007 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0876806 1.6434249 1.5422258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2991199252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691502400 A.U. after 11 cycles Convg = 0.1843D-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 -0.000488279 0.000123250 -0.000202765 2 6 -0.000159230 -0.000415328 -0.001409192 3 1 0.000169355 0.000062774 0.000210733 4 1 0.000259860 -0.000037289 0.000296387 5 1 0.000181163 -0.000119131 0.000542544 6 6 -0.000491794 0.000027192 -0.001223066 7 6 0.000560479 0.000466266 0.001098592 8 1 0.000177601 0.000138160 0.000043595 9 1 0.000028484 -0.000152469 0.000085314 10 1 -0.000072189 -0.000161512 -0.000006125 11 1 -0.000138557 0.000142338 -0.000114343 12 6 0.000138147 0.000263761 0.001447459 13 6 0.000515649 0.000073282 0.000153225 14 1 -0.000240492 -0.000307006 -0.000435084 15 1 -0.000279371 -0.000102822 -0.000261066 16 1 -0.000160826 -0.000001465 -0.000226209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447459 RMS 0.000450739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000543328 RMS 0.000196500 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=-1.10468697D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57971 0.45036 -0.03007 Iteration 1 RMS(Cart)= 0.01475046 RMS(Int)= 0.00005642 Iteration 2 RMS(Cart)= 0.00012999 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 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R2 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 R3 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R4 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R5 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 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 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R11 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R12 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R13 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 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 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A2 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A3 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 A4 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A5 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A6 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A7 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A8 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A9 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A10 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A11 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A12 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A13 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A14 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A15 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A16 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A17 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A18 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A19 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A20 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 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 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 D2 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D3 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D4 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D5 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D6 -2.24960 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D7 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D8 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D9 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D10 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D11 -3.04104 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D12 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D13 -0.92462 -0.00003 -0.01132 0.00128 -0.01005 -0.93467 D14 -0.99864 -0.00005 -0.01229 0.00166 -0.01064 -1.00928 D15 -3.12301 0.00018 -0.00960 0.00170 -0.00790 -3.13090 D16 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D17 1.12572 -0.00028 -0.01498 0.00161 -0.01338 1.11234 D18 -0.99864 -0.00005 -0.01229 0.00166 -0.01064 -1.00928 D19 -3.04104 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D20 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D21 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D22 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D23 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D24 -2.24960 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D25 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 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 0.000197 0.000300 YES Maximum Displacement 0.040250 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-2.820537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719006 0.256456 0.283231 2 6 0 -1.554402 -0.106327 -0.211553 3 1 0 -3.010504 1.288876 0.348907 4 1 0 -3.431741 -0.462263 0.640602 5 1 0 -1.303288 -1.150899 -0.265146 6 6 0 0.737127 0.917929 0.221359 7 6 0 -0.503850 0.854694 -0.714320 8 1 0 1.409926 1.686484 -0.143342 9 1 0 0.402113 1.208618 1.211731 10 1 0 -0.170310 0.553420 -1.702022 11 1 0 -0.931342 1.848292 -0.794055 12 6 0 1.470421 -0.400058 0.293387 13 6 0 2.654530 -0.622730 -0.236736 14 1 0 0.963227 -1.195018 0.810932 15 1 0 3.133815 -1.580982 -0.171153 16 1 0 3.196755 0.145931 -0.756667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316331 0.000000 3 H 1.074791 2.093070 0.000000 4 H 1.073435 2.092191 1.824559 0.000000 5 H 2.070175 1.075667 3.040420 2.413485 0.000000 6 C 3.519408 2.547080 3.768105 4.411367 2.946189 7 C 2.501982 1.509965 2.757223 3.484643 2.205280 8 H 4.390334 3.464977 4.465491 5.354758 3.927736 9 H 3.392656 2.753683 3.520918 4.220956 3.264488 10 H 3.244267 2.138335 3.579653 4.142032 2.500591 11 H 2.624925 2.132616 2.437668 3.694442 3.068100 12 C 4.240567 3.080713 4.788974 4.914836 2.927316 13 C 5.469755 4.240567 6.007481 6.151273 3.993005 14 H 3.993005 2.927316 4.708900 4.458889 2.509378 15 H 6.151273 4.914836 6.801413 6.709471 4.458889 16 H 6.007481 4.788974 6.407705 6.801413 4.708900 6 7 8 9 10 6 C 0.000000 7 C 1.555480 0.000000 8 H 1.084594 2.163430 0.000000 9 H 1.085160 2.157708 1.755069 0.000000 10 H 2.157708 1.085160 2.492081 3.040874 0.000000 11 H 2.163430 1.084594 2.435394 2.492081 1.755069 12 C 1.509965 2.547080 2.132616 2.138335 2.753683 13 C 2.501982 3.519408 2.624925 3.244267 3.392656 14 H 2.205280 2.946189 3.068100 2.500591 3.264488 15 H 3.484643 4.411367 3.694442 4.142032 4.220956 16 H 2.757223 3.768105 2.437668 3.579653 3.520918 11 12 13 14 15 11 H 0.000000 12 C 3.464977 0.000000 13 C 4.390334 1.316331 0.000000 14 H 3.927736 1.075667 2.070175 0.000000 15 H 5.354758 2.092191 1.073435 2.413485 0.000000 16 H 4.465491 2.093070 1.074791 3.040420 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 -2.727772 -0.365739 0.197012 2 6 0 -1.510925 -0.438644 -0.299672 3 1 0 -3.166548 0.571424 0.487486 4 1 0 -3.338313 -1.238325 0.331537 5 1 0 -1.110653 -1.395815 -0.583690 6 6 0 0.597440 0.747202 0.497941 7 6 0 -0.597440 0.747202 -0.497941 8 1 0 1.161479 1.664110 0.365722 9 1 0 0.199127 0.741694 1.507341 10 1 0 -0.199127 0.741694 -1.507341 11 1 0 -1.161479 1.664110 -0.365722 12 6 0 1.510925 -0.438644 0.299672 13 6 0 2.727772 -0.365739 -0.197012 14 1 0 1.110653 -1.395815 0.583690 15 1 0 3.338313 -1.238325 -0.331537 16 1 0 3.166548 0.571424 -0.487486 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9406789 1.6560716 1.5525976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4656557695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691529909 A.U. after 9 cycles Convg = 0.9218D-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 -0.000102553 0.000058011 0.000056403 2 6 0.000137146 0.000034661 -0.000038313 3 1 -0.000021613 -0.000008887 -0.000052331 4 1 0.000021704 -0.000004373 0.000027786 5 1 -0.000008109 -0.000007623 -0.000071785 6 6 -0.000142661 -0.000085009 -0.000106051 7 6 0.000122577 -0.000059260 0.000142437 8 1 0.000053981 -0.000017217 0.000042432 9 1 0.000073285 0.000007339 0.000056453 10 1 -0.000072436 -0.000001239 -0.000057991 11 1 -0.000059227 -0.000020464 -0.000032928 12 6 -0.000120844 0.000082451 0.000008772 13 6 0.000110142 -0.000003513 -0.000070142 14 1 0.000010514 0.000024897 0.000067430 15 1 -0.000023855 -0.000011066 -0.000023895 16 1 0.000021948 0.000011293 0.000051723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142661 RMS 0.000064812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114961 RMS 0.000038438 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 1.8232D-01 Trust test= 9.75D-01 RLast= 6.08D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 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=-2.83962503D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81349 0.10549 0.09016 -0.00914 Iteration 1 RMS(Cart)= 0.00118612 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 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R2 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 R3 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R4 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R5 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 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 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R11 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R12 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R13 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 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 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A2 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A3 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 A4 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A5 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A6 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A7 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A8 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A9 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A10 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A11 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A12 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A13 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A14 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A15 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A16 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A17 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A18 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A19 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A20 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 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 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 D2 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 D3 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D4 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D5 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D6 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D7 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D8 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D9 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D10 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 D11 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D12 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D13 -0.93467 -0.00003 -0.00022 -0.00164 -0.00186 -0.93653 D14 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D15 -3.13090 0.00002 -0.00032 -0.00124 -0.00156 -3.13246 D16 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D17 1.11234 0.00000 -0.00032 -0.00136 -0.00167 1.11067 D18 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D19 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D20 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D21 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D22 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D23 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 D24 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D25 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D26 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D27 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 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 0.002820 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-5.490808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718756 0.255735 0.283323 2 6 0 -1.553941 -0.106293 -0.211790 3 1 0 -3.011133 1.287918 0.348707 4 1 0 -3.430824 -0.463527 0.640920 5 1 0 -1.302545 -1.150748 -0.266617 6 6 0 0.737419 0.918398 0.220919 7 6 0 -0.503982 0.855372 -0.714169 8 1 0 1.410859 1.686174 -0.144278 9 1 0 0.403549 1.209819 1.211504 10 1 0 -0.171371 0.554912 -1.702474 11 1 0 -0.932260 1.848705 -0.793145 12 6 0 1.470000 -0.399800 0.293550 13 6 0 2.654097 -0.623319 -0.236497 14 1 0 0.962645 -1.194014 0.812112 15 1 0 3.132586 -1.581964 -0.170905 16 1 0 3.197127 0.145052 -0.756003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316433 0.000000 3 H 1.074785 2.093178 0.000000 4 H 1.073431 2.092229 1.824579 0.000000 5 H 2.070334 1.075681 3.040558 2.413601 0.000000 6 C 3.519682 2.547069 3.768888 4.411391 2.946270 7 C 2.501955 1.509833 2.757282 3.484561 2.205112 8 H 4.391210 3.465189 4.467175 5.355338 3.927551 9 H 3.394199 2.754938 3.522864 4.222330 3.266171 10 H 3.243774 2.137950 3.578951 4.141588 2.500103 11 H 2.624482 2.132248 2.437216 3.694020 3.067745 12 C 4.239753 3.079891 4.788735 4.913533 2.926553 13 C 5.469050 4.239753 6.007506 6.149932 3.991754 14 H 3.991754 2.926553 4.708040 4.457072 2.509305 15 H 6.149932 4.913533 6.800845 6.707332 4.457072 16 H 6.007506 4.788735 6.408512 6.800845 4.708040 6 7 8 9 10 6 C 0.000000 7 C 1.555454 0.000000 8 H 1.084606 2.163706 0.000000 9 H 1.085197 2.158115 1.754917 0.000000 10 H 2.158115 1.085197 2.492224 3.041496 0.000000 11 H 2.163706 1.084606 2.436730 2.492224 1.754917 12 C 1.509833 2.547069 2.132248 2.137950 2.754938 13 C 2.501955 3.519682 2.624482 3.243774 3.394199 14 H 2.205112 2.946270 3.067745 2.500103 3.266171 15 H 3.484561 4.411391 3.694020 4.141588 4.222330 16 H 2.757282 3.768888 2.437216 3.578951 3.522864 11 12 13 14 15 11 H 0.000000 12 C 3.465189 0.000000 13 C 4.391210 1.316433 0.000000 14 H 3.927551 1.075681 2.070334 0.000000 15 H 5.355338 2.092229 1.073431 2.413601 0.000000 16 H 4.467175 2.093178 1.074785 3.040558 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 -2.727409 -0.366436 0.197141 2 6 0 -1.510489 -0.438506 -0.299758 3 1 0 -3.166992 0.570454 0.487257 4 1 0 -3.337208 -1.239508 0.331842 5 1 0 -1.109945 -1.395228 -0.584957 6 6 0 0.597708 0.747784 0.497599 7 6 0 -0.597708 0.747784 -0.497599 8 1 0 1.162497 1.664149 0.364712 9 1 0 0.200489 0.743081 1.507474 10 1 0 -0.200489 0.743081 -1.507474 11 1 0 -1.162497 1.664149 -0.364712 12 6 0 1.510489 -0.438506 0.299758 13 6 0 2.727409 -0.366436 -0.197141 14 1 0 1.109945 -1.395228 0.584957 15 1 0 3.337208 -1.239508 -0.331842 16 1 0 3.166992 0.570454 -0.487257 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344890 1.6565136 1.5528027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4681078341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530323 A.U. after 8 cycles Convg = 0.3338D-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 0.000012296 -0.000008081 -0.000010830 2 6 -0.000036998 0.000011047 0.000016007 3 1 0.000011092 -0.000002860 0.000010862 4 1 -0.000002794 -0.000004298 -0.000010625 5 1 -0.000000497 0.000002360 0.000010761 6 6 -0.000065891 -0.000013353 -0.000049763 7 6 0.000063327 -0.000005068 0.000054410 8 1 -0.000000015 0.000008507 0.000002142 9 1 -0.000007132 0.000013380 0.000008374 10 1 0.000009774 0.000005595 -0.000013160 11 1 0.000002063 0.000006202 -0.000005852 12 6 0.000037476 -0.000007613 -0.000016873 13 6 -0.000013233 0.000001362 0.000012521 14 1 0.000000388 -0.000003142 -0.000010564 15 1 0.000002279 0.000000592 0.000011561 16 1 -0.000012134 -0.000004629 -0.000008972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065891 RMS 0.000020376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077704 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= 6.67D-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 0.03298 0.03507 0.04001 Eigenvalues --- 0.04699 0.05258 0.05359 0.09109 0.09431 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 0.22252 0.27908 0.28519 0.31127 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=-2.25455895D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92635 0.10429 -0.01355 -0.01967 0.00258 Iteration 1 RMS(Cart)= 0.00032443 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 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R2 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 R3 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R4 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R5 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 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 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R11 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R12 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R13 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 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 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A2 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A3 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 A4 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A5 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A6 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A7 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A8 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A9 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A10 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A11 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A12 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A13 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A14 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A15 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A16 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A17 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A18 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A19 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A20 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 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 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 D2 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 0.01759 D3 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D4 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D5 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D6 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D7 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D8 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D9 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D10 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D11 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D12 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D13 -0.93653 0.00001 0.00026 0.00017 0.00043 -0.93611 D14 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D15 -3.13246 -0.00001 0.00024 -0.00005 0.00019 -3.13227 D16 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D17 1.11067 0.00001 0.00029 0.00015 0.00045 1.11111 D18 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D19 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D20 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D21 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D22 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D23 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D24 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D25 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D26 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D27 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 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 0.000853 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-3.041375D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5555 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0852 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5098 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0852 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0846 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8494 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.869 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2813 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5369 -DE/DX = 0.0 ! ! A5 A(1,2,7) 124.4233 -DE/DX = 0.0 ! ! A6 A(5,2,7) 116.0376 -DE/DX = 0.0 ! ! A7 A(7,6,8) 108.7723 -DE/DX = 0.0 ! ! A8 A(7,6,9) 108.3062 -DE/DX = 0.0 ! ! A9 A(7,6,12) 112.3823 -DE/DX = 0.0 ! ! A10 A(8,6,9) 107.9558 -DE/DX = 0.0 ! ! A11 A(8,6,12) 109.4489 -DE/DX = 0.0 ! ! A12 A(9,6,12) 109.8661 -DE/DX = 0.0 ! ! A13 A(2,7,6) 112.3823 -DE/DX = 0.0 ! ! A14 A(2,7,10) 109.8661 -DE/DX = 0.0 ! ! A15 A(2,7,11) 109.4489 -DE/DX = 0.0 ! ! A16 A(6,7,10) 108.3062 -DE/DX = 0.0 ! ! A17 A(6,7,11) 108.7723 -DE/DX = 0.0 ! ! A18 A(10,7,11) 107.9558 -DE/DX = 0.0 ! ! A19 A(6,12,13) 124.4233 -DE/DX = 0.0 ! ! A20 A(6,12,14) 116.0376 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5369 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8494 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2813 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.5294 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 1.0282 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.2459 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) -179.1965 -DE/DX = 0.0 ! ! D5 D(1,2,7,6) 109.4257 -DE/DX = 0.0 ! ! D6 D(1,2,7,10) -129.912 -DE/DX = 0.0 ! ! D7 D(1,2,7,11) -11.5386 -DE/DX = 0.0 ! ! D8 D(5,2,7,6) -70.0344 -DE/DX = 0.0 ! ! D9 D(5,2,7,10) 50.6278 -DE/DX = 0.0 ! ! D10 D(5,2,7,11) 169.0013 -DE/DX = 0.0 ! ! D11 D(8,6,7,2) -175.0114 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 63.4318 -DE/DX = 0.0 ! ! D13 D(8,6,7,11) -53.6595 -DE/DX = 0.0 ! ! D14 D(9,6,7,2) -57.9202 -DE/DX = 0.0 ! ! D15 D(9,6,7,10) -179.4769 -DE/DX = 0.0 ! ! D16 D(9,6,7,11) 63.4318 -DE/DX = 0.0 ! ! D17 D(12,6,7,2) 63.6366 -DE/DX = 0.0 ! ! D18 D(12,6,7,10) -57.9202 -DE/DX = 0.0 ! ! D19 D(12,6,7,11) -175.0114 -DE/DX = 0.0 ! ! D20 D(7,6,12,13) 109.4257 -DE/DX = 0.0 ! ! D21 D(7,6,12,14) -70.0344 -DE/DX = 0.0 ! ! D22 D(8,6,12,13) -11.5386 -DE/DX = 0.0 ! ! D23 D(8,6,12,14) 169.0013 -DE/DX = 0.0 ! ! D24 D(9,6,12,13) -129.912 -DE/DX = 0.0 ! ! D25 D(9,6,12,14) 50.6278 -DE/DX = 0.0 ! ! D26 D(6,12,13,15) -179.1965 -DE/DX = 0.0 ! ! D27 D(6,12,13,16) 1.0282 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2459 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718756 0.255735 0.283323 2 6 0 -1.553941 -0.106293 -0.211790 3 1 0 -3.011133 1.287918 0.348707 4 1 0 -3.430824 -0.463527 0.640920 5 1 0 -1.302545 -1.150748 -0.266617 6 6 0 0.737419 0.918398 0.220919 7 6 0 -0.503982 0.855372 -0.714169 8 1 0 1.410859 1.686174 -0.144278 9 1 0 0.403549 1.209819 1.211504 10 1 0 -0.171371 0.554912 -1.702474 11 1 0 -0.932260 1.848705 -0.793145 12 6 0 1.470000 -0.399800 0.293550 13 6 0 2.654097 -0.623319 -0.236497 14 1 0 0.962645 -1.194014 0.812112 15 1 0 3.132586 -1.581964 -0.170905 16 1 0 3.197127 0.145052 -0.756003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316433 0.000000 3 H 1.074785 2.093178 0.000000 4 H 1.073431 2.092229 1.824579 0.000000 5 H 2.070334 1.075681 3.040558 2.413601 0.000000 6 C 3.519682 2.547069 3.768888 4.411391 2.946270 7 C 2.501955 1.509833 2.757282 3.484561 2.205112 8 H 4.391210 3.465189 4.467175 5.355338 3.927551 9 H 3.394199 2.754938 3.522864 4.222330 3.266171 10 H 3.243774 2.137950 3.578951 4.141588 2.500103 11 H 2.624482 2.132248 2.437216 3.694020 3.067745 12 C 4.239753 3.079891 4.788735 4.913533 2.926553 13 C 5.469050 4.239753 6.007506 6.149932 3.991754 14 H 3.991754 2.926553 4.708040 4.457072 2.509305 15 H 6.149932 4.913533 6.800845 6.707332 4.457072 16 H 6.007506 4.788735 6.408512 6.800845 4.708040 6 7 8 9 10 6 C 0.000000 7 C 1.555454 0.000000 8 H 1.084606 2.163706 0.000000 9 H 1.085197 2.158115 1.754917 0.000000 10 H 2.158115 1.085197 2.492224 3.041496 0.000000 11 H 2.163706 1.084606 2.436730 2.492224 1.754917 12 C 1.509833 2.547069 2.132248 2.137950 2.754938 13 C 2.501955 3.519682 2.624482 3.243774 3.394199 14 H 2.205112 2.946270 3.067745 2.500103 3.266171 15 H 3.484561 4.411391 3.694020 4.141588 4.222330 16 H 2.757282 3.768888 2.437216 3.578951 3.522864 11 12 13 14 15 11 H 0.000000 12 C 3.465189 0.000000 13 C 4.391210 1.316433 0.000000 14 H 3.927551 1.075681 2.070334 0.000000 15 H 5.355338 2.092229 1.073431 2.413601 0.000000 16 H 4.467175 2.093178 1.074785 3.040558 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 -2.727409 -0.366436 0.197141 2 6 0 -1.510489 -0.438506 -0.299758 3 1 0 -3.166992 0.570454 0.487257 4 1 0 -3.337208 -1.239508 0.331842 5 1 0 -1.109945 -1.395228 -0.584957 6 6 0 0.597708 0.747784 0.497599 7 6 0 -0.597708 0.747784 -0.497599 8 1 0 1.162497 1.664149 0.364712 9 1 0 0.200489 0.743081 1.507474 10 1 0 -0.200489 0.743081 -1.507474 11 1 0 -1.162497 1.664149 -0.364712 12 6 0 1.510489 -0.438506 0.299758 13 6 0 2.727409 -0.366436 -0.197141 14 1 0 1.109945 -1.395228 0.584957 15 1 0 3.337208 -1.239508 -0.331842 16 1 0 3.166992 0.570454 -0.487257 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344890 1.6565136 1.5528027 ********************************************************************** 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 5.196560 0.541315 0.399739 0.396480 -0.041772 0.000614 2 C 0.541315 5.292946 -0.054862 -0.051304 0.398315 -0.089704 3 H 0.399739 -0.054862 0.469890 -0.021695 0.002279 0.000052 4 H 0.396480 -0.051304 -0.021695 0.466168 -0.001996 -0.000067 5 H -0.041772 0.398315 0.002279 -0.001996 0.454042 -0.000602 6 C 0.000614 -0.089704 0.000052 -0.000067 -0.000602 5.452853 7 C -0.081041 0.269553 -0.001878 0.002588 -0.038321 0.249767 8 H -0.000035 0.003775 -0.000002 0.000001 -0.000032 0.391612 9 H 0.001359 -0.000132 0.000085 -0.000012 0.000242 0.382221 10 H 0.001477 -0.046038 0.000056 -0.000060 -0.000701 -0.048016 11 H 0.001129 -0.050738 0.002309 0.000060 0.002159 -0.039378 12 C 0.000114 0.000227 0.000000 0.000002 0.001727 0.269553 13 C 0.000000 0.000114 0.000000 0.000000 0.000110 -0.081041 14 H 0.000110 0.001727 0.000000 -0.000002 0.000276 -0.038321 15 H 0.000000 0.000002 0.000000 0.000000 -0.000002 0.002588 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001878 7 8 9 10 11 12 1 C -0.081041 -0.000035 0.001359 0.001477 0.001129 0.000114 2 C 0.269553 0.003775 -0.000132 -0.046038 -0.050738 0.000227 3 H -0.001878 -0.000002 0.000085 0.000056 0.002309 0.000000 4 H 0.002588 0.000001 -0.000012 -0.000060 0.000060 0.000002 5 H -0.038321 -0.000032 0.000242 -0.000701 0.002159 0.001727 6 C 0.249767 0.391612 0.382221 -0.048016 -0.039378 0.269553 7 C 5.452853 -0.039378 -0.048016 0.382221 0.391612 -0.089704 8 H -0.039378 0.496387 -0.022046 -0.000591 -0.002235 -0.050738 9 H -0.048016 -0.022046 0.503025 0.003400 -0.000591 -0.046038 10 H 0.382221 -0.000591 0.003400 0.503025 -0.022046 -0.000132 11 H 0.391612 -0.002235 -0.000591 -0.022046 0.496387 0.003775 12 C -0.089704 -0.050738 -0.046038 -0.000132 0.003775 5.292946 13 C 0.000614 0.001129 0.001477 0.001359 -0.000035 0.541315 14 H -0.000602 0.002159 -0.000701 0.000242 -0.000032 0.398315 15 H -0.000067 0.000060 -0.000060 -0.000012 0.000001 -0.051304 16 H 0.000052 0.002309 0.000056 0.000085 -0.000002 -0.054862 13 14 15 16 1 C 0.000000 0.000110 0.000000 0.000000 2 C 0.000114 0.001727 0.000002 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000002 0.000000 0.000000 5 H 0.000110 0.000276 -0.000002 0.000000 6 C -0.081041 -0.038321 0.002588 -0.001878 7 C 0.000614 -0.000602 -0.000067 0.000052 8 H 0.001129 0.002159 0.000060 0.002309 9 H 0.001477 -0.000701 -0.000060 0.000056 10 H 0.001359 0.000242 -0.000012 0.000085 11 H -0.000035 -0.000032 0.000001 -0.000002 12 C 0.541315 0.398315 -0.051304 -0.054862 13 C 5.196560 -0.041772 0.396480 0.399739 14 H -0.041772 0.454042 -0.001996 0.002279 15 H 0.396480 -0.001996 0.466168 -0.021695 16 H 0.399739 0.002279 -0.021695 0.469890 Mulliken atomic charges: 1 1 C -0.416049 2 C -0.215196 3 H 0.204026 4 H 0.209838 5 H 0.224276 6 C -0.450252 7 C -0.450252 8 H 0.217624 9 H 0.225733 10 H 0.225733 11 H 0.217624 12 C -0.215196 13 C -0.416049 14 H 0.224276 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 -0.002184 2 C 0.009080 6 C -0.006896 7 C -0.006896 12 C 0.009080 13 C -0.002184 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8139 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= -854.3110 YYYY= -147.3272 ZZZZ= -92.3646 XXXY= 0.0000 XXXZ= -35.2149 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= 2.164681078341D+02 E-N=-9.711230995504D+02 KE= 2.312813125438D+02 1|1|UNPC-CHWS-LAP71|FOpt|RHF|3-21G|C6H10|RL1210|09-Mar-2013|0||# opt h f/3-21g geom=connectivity||15hexadiene optimization gauche4||0,1|C,-2. 7187562217,0.2557346121,0.2833226162|C,-1.553940519,-0.1062934047,-0.2 117904789|H,-3.0111328742,1.2879184683,0.3487069069|H,-3.4308239849,-0 .4635268064,0.6409198393|H,-1.3025445162,-1.1507476857,-0.2666172829|C ,0.7374188958,0.9183983552,0.2209187541|C,-0.5039821082,0.8553718728,- 0.714168699|H,1.4108591837,1.6861744578,-0.1442782142|H,0.4035491323,1 .2098192558,1.2115036139|H,-0.1713706157,0.5549122412,-1.7024738796|H, -0.9322602661,1.8487053112,-0.7931452176|C,1.4700000237,-0.3997997414, 0.2935501189|C,2.6540973458,-0.6233192307,-0.2364965325|H,0.9626450504 ,-1.1940135458,0.8121116269|H,3.1325855985,-1.5819641219,-0.1709051744 |H,3.1971272857,0.1450519521,-0.756002967||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.6915303|RMSD=3.338e-009|RMSF=2.038e-005|Dipole=0.00674 13,0.0484255,-0.0122135|Quadrupole=-0.0640284,1.6615421,-1.5975137,-0. 1756662,-1.7210979,-0.6153577|PG=C01 [X(C6H10)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 09 22:30:26 2013.