Entering Link 1 = C:\G09W\l1.exe PID= 3496. 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 10-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\chair\rl_chairIRC3.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; ---------------------- method 1 chair irc opt ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.0688 -1.01793 0.45467 H 1.98974 -1.02327 1.5267 H 2.61793 -1.82821 0.01427 C 1.51917 -0.07312 -0.27788 H 1.61522 -0.10534 -1.35047 C 0.7281 1.09141 0.26233 H 0.72345 1.06784 1.34695 H 1.20182 2.02066 -0.04282 C -2.06412 -1.02735 -0.45475 H -1.98504 -1.03224 -1.52678 H -2.60954 -1.84016 -0.01441 C -1.51882 -0.08009 0.27788 H -1.61472 -0.11283 1.35046 C -0.73308 1.08808 -0.26225 H -0.72833 1.06462 -1.34687 H -1.21105 2.01514 0.04298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0774 estimate D2E/DX2 ! ! R5 R(4,6) 1.5079 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.075 estimate D2E/DX2 ! ! R10 R(9,11) 1.0733 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.0774 estimate D2E/DX2 ! ! R13 R(12,14) 1.5079 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8742 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8254 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7052 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0449 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2484 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.0988 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.3343 estimate D2E/DX2 ! ! A9 A(4,6,14) 111.7809 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,6,14) 109.4956 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.4945 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3001 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8742 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8254 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.7052 estimate D2E/DX2 ! ! A17 A(9,12,14) 125.0449 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2484 estimate D2E/DX2 ! ! A19 A(6,14,12) 111.7809 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.4956 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.4945 estimate D2E/DX2 ! ! A22 A(12,14,15) 110.0988 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.3343 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5276 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.633 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1013 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1322 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.6638 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 3.0985 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 121.0194 estimate D2E/DX2 ! ! D7 D(1,4,6,14) -118.8336 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -177.3512 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -59.4303 estimate D2E/DX2 ! ! D10 D(5,4,6,14) 60.7166 estimate D2E/DX2 ! ! D11 D(4,6,14,12) 67.1915 estimate D2E/DX2 ! ! D12 D(4,6,14,15) -55.0868 estimate D2E/DX2 ! ! D13 D(4,6,14,16) -172.171 estimate D2E/DX2 ! ! D14 D(7,6,14,12) -55.0867 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -177.365 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 65.5508 estimate D2E/DX2 ! ! D17 D(8,6,14,12) -172.1709 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 65.5508 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -51.5334 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.633 estimate D2E/DX2 ! ! D21 D(10,9,12,14) -0.1014 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.1323 estimate D2E/DX2 ! ! D23 D(11,9,12,14) 179.6638 estimate D2E/DX2 ! ! D24 D(9,12,14,6) -118.8336 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 3.0986 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 121.0195 estimate D2E/DX2 ! ! D27 D(13,12,14,6) 60.7166 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -177.3512 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -59.4303 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 2.068798 -1.017932 0.454667 2 1 0 1.989742 -1.023272 1.526701 3 1 0 2.617931 -1.828207 0.014265 4 6 0 1.519168 -0.073117 -0.277884 5 1 0 1.615223 -0.105341 -1.350470 6 6 0 0.728097 1.091405 0.262331 7 1 0 0.723453 1.067837 1.346952 8 1 0 1.201816 2.020660 -0.042822 9 6 0 -2.064120 -1.027350 -0.454747 10 1 0 -1.985041 -1.032244 -1.526781 11 1 0 -2.609541 -1.840162 -0.014408 12 6 0 -1.518818 -0.080087 0.277878 13 1 0 -1.614724 -0.112833 1.350461 14 6 0 -0.733082 1.088083 -0.262246 15 1 0 -0.728330 1.064622 -1.346869 16 1 0 -1.211046 2.015138 0.042980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043185 2.415821 1.077361 0.000000 6 C 2.506746 2.768075 3.486710 1.507892 2.195523 7 H 2.637529 2.451231 3.708392 2.138932 3.073709 8 H 3.198780 3.514221 4.101514 2.130697 2.529966 9 C 4.231800 4.512200 4.773148 3.712384 3.897433 10 H 4.512200 5.012258 4.918916 3.841764 3.721846 11 H 4.773149 4.918916 5.227564 4.498678 4.758497 12 C 3.712384 3.841764 4.498678 3.088410 3.531907 13 H 3.897433 3.721846 4.758497 3.531907 4.210421 14 C 3.577680 3.882257 4.450898 2.534021 2.850093 15 H 3.925110 4.472653 4.628024 2.736499 2.619364 16 H 4.486243 4.656008 5.425236 3.452221 3.798148 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 3.577681 3.925110 4.486244 0.000000 10 H 3.882258 4.472653 4.656008 1.074958 0.000000 11 H 4.450898 4.628024 5.425237 1.073334 1.824830 12 C 2.534021 2.736499 3.452222 1.315827 2.093027 13 H 2.850092 2.619364 3.798148 2.072939 3.043185 14 C 1.552494 2.170581 2.159092 2.506746 2.768075 15 H 2.170581 3.060123 2.517938 2.637530 2.451232 16 H 2.159091 2.517937 2.414393 3.198781 3.514222 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415822 1.077360 0.000000 14 C 3.486709 1.507891 2.195522 0.000000 15 H 3.708393 2.138933 3.073708 1.084887 0.000000 16 H 4.101514 2.130697 2.529965 1.086758 1.751621 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 -2.105881 -1.025083 -0.205667 2 1 0 -2.154896 -1.030200 -1.279495 3 1 0 -2.596890 -1.836629 0.296677 4 6 0 -1.475157 -0.079042 0.456597 5 1 0 -1.442870 -0.111527 1.532984 6 6 0 -0.756604 1.087308 -0.173520 7 1 0 -0.880959 1.063793 -1.251000 8 1 0 -1.192766 2.015465 0.186105 9 6 0 2.105881 -1.025083 0.205667 10 1 0 2.154896 -1.030200 1.279494 11 1 0 2.596891 -1.836628 -0.296678 12 6 0 1.475157 -0.079041 -0.456597 13 1 0 1.442870 -0.111526 -1.532983 14 6 0 0.756604 1.087307 0.173520 15 1 0 0.880958 1.063793 1.251000 16 1 0 1.192764 2.015465 -0.186105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326286 2.2748462 1.8233965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2356425272 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) = -231.691578783 A.U. after 11 cycles Convg = 0.4440D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.399826 0.396277 0.548311 -0.040426 -0.078620 2 H 0.399826 0.471516 -0.021811 -0.054759 0.002328 -0.002003 3 H 0.396277 -0.021811 0.467700 -0.051179 -0.002170 0.002621 4 C 0.548311 -0.054759 -0.051179 5.267897 0.398272 0.268845 5 H -0.040426 0.002328 -0.002170 0.398272 0.462424 -0.041344 6 C -0.078620 -0.002003 0.002621 0.268845 -0.041344 5.459646 7 H 0.001887 0.002350 0.000054 -0.049950 0.002264 0.391173 8 H 0.000915 0.000067 -0.000063 -0.048455 -0.000441 0.387635 9 C -0.000011 0.000002 0.000009 0.000818 0.000025 0.000742 10 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 11 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 12 C 0.000818 0.000060 0.000007 0.001074 0.000144 -0.091709 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C 0.000742 -0.000006 -0.000071 -0.091709 -0.000211 0.246644 15 H 0.000118 0.000006 0.000000 -0.001501 0.001932 -0.041275 16 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044728 7 8 9 10 11 12 1 C 0.001887 0.000915 -0.000011 0.000002 0.000009 0.000818 2 H 0.002350 0.000067 0.000002 0.000000 0.000000 0.000060 3 H 0.000054 -0.000063 0.000009 0.000000 0.000000 0.000007 4 C -0.049950 -0.048455 0.000818 0.000060 0.000007 0.001074 5 H 0.002264 -0.000441 0.000025 0.000032 0.000000 0.000144 6 C 0.391173 0.387635 0.000742 -0.000006 -0.000071 -0.091709 7 H 0.500305 -0.023300 0.000118 0.000006 0.000000 -0.001501 8 H -0.023300 0.504488 -0.000048 0.000000 0.000001 0.003914 9 C 0.000118 -0.000048 5.185862 0.399826 0.396277 0.548311 10 H 0.000006 0.000000 0.399826 0.471516 -0.021811 -0.054759 11 H 0.000000 0.000001 0.396277 -0.021811 0.467699 -0.051179 12 C -0.001501 0.003914 0.548311 -0.054759 -0.051179 5.267896 13 H 0.001932 -0.000032 -0.040426 0.002328 -0.002170 0.398272 14 C -0.041275 -0.044728 -0.078620 -0.002003 0.002621 0.268845 15 H 0.002894 -0.000989 0.001887 0.002350 0.000054 -0.049950 16 H -0.000989 -0.001539 0.000915 0.000067 -0.000063 -0.048455 13 14 15 16 1 C 0.000025 0.000742 0.000118 -0.000048 2 H 0.000032 -0.000006 0.000006 0.000000 3 H 0.000000 -0.000071 0.000000 0.000001 4 C 0.000144 -0.091709 -0.001501 0.003914 5 H 0.000013 -0.000211 0.001932 -0.000032 6 C -0.000211 0.246644 -0.041275 -0.044728 7 H 0.001932 -0.041275 0.002894 -0.000989 8 H -0.000032 -0.044728 -0.000989 -0.001539 9 C -0.040426 -0.078620 0.001887 0.000915 10 H 0.002328 -0.002003 0.002350 0.000067 11 H -0.002170 0.002621 0.000054 -0.000063 12 C 0.398272 0.268845 -0.049950 -0.048455 13 H 0.462423 -0.041344 0.002264 -0.000441 14 C -0.041344 5.459646 0.391173 0.387635 15 H 0.002264 0.391173 0.500305 -0.023300 16 H -0.000441 0.387635 -0.023300 0.504489 Mulliken atomic charges: 1 1 C -0.415687 2 H 0.202393 3 H 0.208624 4 C -0.191791 5 H 0.217191 6 C -0.457339 7 H 0.214034 8 H 0.222574 9 C -0.415687 10 H 0.202393 11 H 0.208624 12 C -0.191791 13 H 0.217192 14 C -0.457339 15 H 0.214034 16 H 0.222574 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025401 6 C -0.020731 9 C -0.004670 12 C 0.025401 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.6968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0072 YY= -38.1959 ZZ= -36.2615 XY= 0.0000 XZ= 0.0929 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1857 YY= 0.6256 ZZ= 2.5600 XY= 0.0000 XZ= 0.0929 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8839 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7076 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= -0.1388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8359 YYYY= -258.8034 ZZZZ= -93.3984 XXXY= 0.0000 XXXZ= 1.9613 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8193 ZZZY= 0.0000 XXYY= -133.4796 XXZZ= -116.6361 YYZZ= -61.2689 XXYZ= 0.0000 YYXZ= -3.0793 ZZXY= 0.0000 N-N= 2.192356425272D+02 E-N=-9.767325774353D+02 KE= 2.312753291530D+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 0.000027308 0.000377293 0.000027709 2 1 0.000039455 0.000076382 -0.000340086 3 1 0.000012127 0.000008291 0.000029264 4 6 0.000155450 -0.000369338 0.000098483 5 1 -0.000028218 -0.000064055 0.000328947 6 6 0.000016590 -0.000000264 -0.000031455 7 1 0.000009110 0.000001717 -0.000039827 8 1 -0.000014970 -0.000029696 -0.000000564 9 6 -0.000028810 0.000377999 -0.000027015 10 1 -0.000039740 0.000076089 0.000339796 11 1 -0.000012257 0.000008016 -0.000029215 12 6 -0.000153791 -0.000370591 -0.000099213 13 1 0.000028401 -0.000063997 -0.000328594 14 6 -0.000016515 0.000000320 0.000031379 15 1 -0.000009181 0.000001618 0.000039944 16 1 0.000015042 -0.000029786 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377999 RMS 0.000152173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000772840 RMS 0.000213835 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23271740D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651363 RMS(Int)= 0.00022605 Iteration 2 RMS(Cart)= 0.00033105 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R4 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R5 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R10 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A3 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A4 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A5 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A15 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A16 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A17 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A21 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D2 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D3 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D4 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D5 0.05408 -0.00006 0.00000 -0.02082 -0.02082 0.03326 D6 2.11219 -0.00022 0.00000 -0.02267 -0.02267 2.08952 D7 -2.07404 -0.00027 0.00000 -0.02388 -0.02388 -2.09792 D8 -3.09536 0.00005 0.00000 -0.01452 -0.01451 -3.10988 D9 -1.03725 -0.00011 0.00000 -0.01637 -0.01637 -1.05362 D10 1.05970 -0.00016 0.00000 -0.01757 -0.01757 1.04213 D11 1.17271 -0.00001 0.00000 -0.01510 -0.01510 1.15762 D12 -0.96145 -0.00009 0.00000 -0.01731 -0.01731 -0.97875 D13 -3.00495 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D14 -0.96144 -0.00009 0.00000 -0.01731 -0.01731 -0.97875 D15 -3.09560 -0.00018 0.00000 -0.01951 -0.01952 -3.11512 D16 1.14408 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D17 -3.00495 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D18 1.14408 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D19 -0.89943 0.00006 0.00000 -0.01598 -0.01598 -0.91541 D20 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D21 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D22 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D23 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D24 -2.07404 -0.00027 0.00000 -0.02388 -0.02388 -2.09791 D25 0.05408 -0.00006 0.00000 -0.02082 -0.02082 0.03326 D26 2.11219 -0.00022 0.00000 -0.02267 -0.02267 2.08952 D27 1.05970 -0.00016 0.00000 -0.01757 -0.01757 1.04213 D28 -3.09536 0.00005 0.00000 -0.01451 -0.01451 -3.10988 D29 -1.03725 -0.00011 0.00000 -0.01637 -0.01637 -1.05362 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082694 0.001800 NO RMS Displacement 0.026451 0.001200 NO Predicted change in Energy=-2.636050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092704 -1.007400 0.468211 2 1 0 2.033358 -0.991340 1.540914 3 1 0 2.643285 -1.820211 0.034382 4 6 0 1.520088 -0.083305 -0.272429 5 1 0 1.600279 -0.134069 -1.345121 6 6 0 0.729321 1.085263 0.259594 7 1 0 0.729548 1.071689 1.344337 8 1 0 1.202130 2.011600 -0.055510 9 6 0 -2.088074 -1.016926 -0.468290 10 1 0 -2.028801 -1.000510 -1.540992 11 1 0 -2.634931 -1.832280 -0.034525 12 6 0 -1.519691 -0.090278 0.272422 13 1 0 -1.599650 -0.141492 1.345111 14 6 0 -0.734278 1.081936 -0.259510 15 1 0 -0.734443 1.068446 -1.344253 16 1 0 -1.211319 2.006077 0.055667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.073317 1.824467 0.000000 4 C 1.315443 2.091934 2.091065 0.000000 5 H 2.072044 3.041656 2.415361 1.076882 0.000000 6 C 2.506307 2.766690 3.486511 1.507949 2.195552 7 H 2.635982 2.448398 3.706947 2.138433 3.073306 8 H 3.190889 3.501023 4.094849 2.129971 2.534860 9 C 4.284393 4.585167 4.825319 3.732136 3.892585 10 H 4.585166 5.098957 4.998209 3.878805 3.736215 11 H 4.825319 4.998211 5.278680 4.514388 4.747483 12 C 3.732137 3.878806 4.514388 3.088230 3.514623 13 H 3.892586 3.736218 4.747484 3.514624 4.180544 14 C 3.589810 3.898693 4.462821 2.537739 2.847346 15 H 3.948027 4.497513 4.653388 2.749226 2.626208 16 H 4.490858 4.660300 5.431290 3.454525 3.800989 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 H 1.086710 1.751096 0.000000 9 C 3.589809 3.948027 4.490857 0.000000 10 H 3.898692 4.497512 4.660298 1.074463 0.000000 11 H 4.462820 4.653387 5.431289 1.073317 1.824467 12 C 2.537739 2.749225 3.454525 1.315443 2.091934 13 H 2.847346 2.626208 3.800989 2.072044 3.041656 14 C 1.552934 2.171455 2.157677 2.506306 2.766689 15 H 2.171454 3.061338 2.510122 2.635982 2.448397 16 H 2.157677 2.510122 2.416015 3.190889 3.501023 11 12 13 14 15 11 H 0.000000 12 C 2.091064 0.000000 13 H 2.415360 1.076883 0.000000 14 C 3.486511 1.507949 2.195552 0.000000 15 H 3.706947 2.138433 3.073306 1.084827 0.000000 16 H 4.094849 2.129971 2.534860 1.086710 1.751096 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 -2.132582 -1.013332 -0.202739 2 1 0 -2.208097 -0.997093 -1.274422 3 1 0 -2.622648 -1.827417 0.296370 4 6 0 -1.473802 -0.087958 0.460649 5 1 0 -1.418891 -0.138947 1.534921 6 6 0 -0.758548 1.082436 -0.165849 7 1 0 -0.894607 1.068904 -1.242025 8 1 0 -1.190262 2.007677 0.206295 9 6 0 2.132581 -1.013332 0.202739 10 1 0 2.208095 -0.997095 1.274422 11 1 0 2.622647 -1.827417 -0.296371 12 6 0 1.473803 -0.087958 -0.460649 13 1 0 1.418892 -0.138947 -1.534921 14 6 0 0.758548 1.082436 0.165849 15 1 0 0.894607 1.068903 1.242025 16 1 0 1.190263 2.007677 -0.206295 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982689 2.2417226 1.8083480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0090950758 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) = -231.691618456 A.U. after 10 cycles Convg = 0.7590D-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 0.000224628 0.000047783 0.000103737 2 1 -0.000064557 -0.000068392 0.000060672 3 1 0.000017693 0.000027987 0.000005445 4 6 -0.000058221 0.000114886 -0.000127392 5 1 -0.000208566 -0.000139490 -0.000027469 6 6 -0.000301770 -0.000002841 -0.000120587 7 1 -0.000114742 -0.000047785 0.000024276 8 1 0.000057694 0.000066878 0.000017034 9 6 -0.000224794 0.000046663 -0.000103738 10 1 0.000064812 -0.000068105 -0.000060675 11 1 -0.000017839 0.000027910 -0.000005487 12 6 0.000057614 0.000115188 0.000127457 13 1 0.000209215 -0.000138534 0.000027446 14 6 0.000301824 -0.000001465 0.000120597 15 1 0.000114956 -0.000047270 -0.000024301 16 1 -0.000057948 0.000066587 -0.000017015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301824 RMS 0.000112441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443568 RMS 0.000085305 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5692D-01 Trust test= 1.51D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23478 0.29579 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82226436D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04797 -1.04797 Iteration 1 RMS(Cart)= 0.05565364 RMS(Int)= 0.00120951 Iteration 2 RMS(Cart)= 0.00165925 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R2 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R5 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R10 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R13 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R14 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R15 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A2 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A3 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A4 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A5 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A14 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A15 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A16 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A17 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A22 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D2 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D3 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00021 D4 3.13945 0.00002 0.00390 -0.00010 0.00380 -3.13994 D5 0.03326 -0.00011 -0.02182 -0.02774 -0.04956 -0.01630 D6 2.08952 -0.00008 -0.02376 -0.02649 -0.05025 2.03927 D7 -2.09792 -0.00009 -0.02502 -0.02614 -0.05117 -2.14908 D8 -3.10988 -0.00013 -0.01521 -0.03101 -0.04622 3.12709 D9 -1.05362 -0.00009 -0.01715 -0.02975 -0.04691 -1.10053 D10 1.04213 -0.00011 -0.01842 -0.02941 -0.04783 0.99430 D11 1.15762 -0.00006 -0.01582 -0.02526 -0.04108 1.11654 D12 -0.97875 -0.00004 -0.01814 -0.02391 -0.04204 -1.02079 D13 -3.02049 -0.00003 -0.01628 -0.02413 -0.04041 -3.06090 D14 -0.97875 -0.00004 -0.01814 -0.02391 -0.04204 -1.02080 D15 -3.11512 -0.00002 -0.02045 -0.02256 -0.04301 3.12505 D16 1.12633 -0.00001 -0.01860 -0.02278 -0.04138 1.08495 D17 -3.02049 -0.00003 -0.01628 -0.02413 -0.04041 -3.06090 D18 1.12633 -0.00001 -0.01860 -0.02278 -0.04138 1.08495 D19 -0.91541 0.00000 -0.01675 -0.02300 -0.03975 -0.95516 D20 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D21 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D22 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D23 3.13945 0.00002 0.00390 -0.00010 0.00380 -3.13994 D24 -2.09791 -0.00009 -0.02502 -0.02614 -0.05117 -2.14908 D25 0.03326 -0.00011 -0.02182 -0.02774 -0.04956 -0.01630 D26 2.08952 -0.00008 -0.02376 -0.02649 -0.05025 2.03927 D27 1.04213 -0.00011 -0.01842 -0.02941 -0.04783 0.99430 D28 -3.10988 -0.00013 -0.01521 -0.03101 -0.04622 3.12709 D29 -1.05362 -0.00009 -0.01715 -0.02975 -0.04691 -1.10053 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159277 0.001800 NO RMS Displacement 0.055380 0.001200 NO Predicted change in Energy=-3.712710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.132705 -0.985116 0.497548 2 1 0 2.117320 -0.920678 1.569719 3 1 0 2.678118 -1.808972 0.078415 4 6 0 1.513683 -0.105301 -0.259419 5 1 0 1.548810 -0.204793 -1.330753 6 6 0 0.730779 1.076950 0.253423 7 1 0 0.739688 1.085383 1.338204 8 1 0 1.204653 1.995015 -0.084164 9 6 0 -2.128176 -0.994822 -0.497625 10 1 0 -2.113087 -0.930231 -1.569791 11 1 0 -2.669815 -1.821197 -0.078557 12 6 0 -1.513185 -0.112244 0.259411 13 1 0 -1.547858 -0.211980 1.330737 14 6 0 -0.735697 1.073617 -0.253339 15 1 0 -0.744646 1.082092 -1.338120 16 1 0 -1.213767 1.989477 0.084319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.073260 1.824156 0.000000 4 C 1.315395 2.091641 2.091061 0.000000 5 H 2.071841 3.041123 2.415467 1.076517 0.000000 6 C 2.505417 2.765077 3.485872 1.507867 2.195827 7 H 2.633280 2.444534 3.704304 2.137568 3.072876 8 H 3.175035 3.474126 4.082627 2.130150 2.551780 9 C 4.375566 4.722674 4.908679 3.756479 3.852074 10 H 4.722674 5.268107 5.142413 3.943481 3.740706 11 H 4.908679 5.142413 5.350250 4.525336 4.688022 12 C 3.756479 3.943481 4.525336 3.071020 3.451522 13 H 3.852075 3.740708 4.688023 3.451522 4.083250 14 C 3.609701 3.929435 4.480347 2.539605 2.830923 15 H 3.990260 4.545048 4.698951 2.770117 2.629842 16 H 4.496425 4.666000 5.438291 3.456187 3.801195 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086906 1.751215 0.000000 9 C 3.609701 3.990260 4.496424 0.000000 10 H 3.929434 4.545048 4.665999 1.074215 0.000000 11 H 4.480347 4.698951 5.438291 1.073260 1.824156 12 C 2.539605 2.770117 3.456187 1.315394 2.091641 13 H 2.830924 2.629843 3.801196 2.071840 3.041123 14 C 1.551570 2.170233 2.154659 2.505417 2.765078 15 H 2.170233 3.060387 2.491104 2.633279 2.444534 16 H 2.154659 2.491104 2.424288 3.175035 3.474126 11 12 13 14 15 11 H 0.000000 12 C 2.091061 0.000000 13 H 2.415467 1.076518 0.000000 14 C 3.485873 1.507868 2.195828 0.000000 15 H 3.704304 2.137567 3.072876 1.084851 0.000000 16 H 4.082627 2.130150 2.551781 1.086906 1.751215 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 -2.179090 -0.989377 -0.194835 2 1 0 -2.313906 -0.924861 -1.258602 3 1 0 -2.658683 -1.814494 0.296141 4 6 0 -1.462303 -0.108177 0.468466 5 1 0 -1.347074 -0.207792 1.534152 6 6 0 -0.761464 1.075881 -0.148376 7 1 0 -0.921972 1.084336 -1.221254 8 1 0 -1.185558 1.992846 0.252478 9 6 0 2.179090 -0.989377 0.194835 10 1 0 2.313905 -0.924862 1.258603 11 1 0 2.658683 -1.814495 -0.296141 12 6 0 1.462303 -0.108177 -0.468465 13 1 0 1.347075 -0.207792 -1.534153 14 6 0 0.761464 1.075882 0.148376 15 1 0 0.921972 1.084335 1.221253 16 1 0 1.185558 1.992846 -0.252478 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224629 2.1935118 1.7868407 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 218.7654824261 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) = -231.691658995 A.U. after 10 cycles Convg = 0.6311D-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 0.000082500 -0.000239677 0.000002961 2 1 0.000015679 -0.000020974 0.000289478 3 1 0.000050573 0.000026800 -0.000027635 4 6 -0.000169730 0.000180556 -0.000190630 5 1 -0.000112327 -0.000087770 -0.000238916 6 6 -0.000289377 0.000158011 0.000044274 7 1 -0.000027062 -0.000038890 0.000059821 8 1 0.000168635 0.000021386 0.000145566 9 6 -0.000081689 -0.000240579 -0.000003550 10 1 -0.000015583 -0.000020993 -0.000289222 11 1 -0.000050593 0.000026746 0.000027609 12 6 0.000169037 0.000181673 0.000191250 13 1 0.000112805 -0.000087172 0.000238600 14 6 0.000288562 0.000158835 -0.000044223 15 1 0.000027296 -0.000038720 -0.000059912 16 1 -0.000168726 0.000020769 -0.000145471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289478 RMS 0.000143556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546970 RMS 0.000156979 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2887D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24963 0.29950 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40101 Eigenvalues --- 0.62983 0.67083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00331974D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14476 -0.37608 0.23132 Iteration 1 RMS(Cart)= 0.00839160 RMS(Int)= 0.00001871 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R2 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R5 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R10 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R15 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 A1 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A3 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A4 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A5 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A13 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A15 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A16 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A17 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A22 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D2 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D3 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D4 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D5 -0.01630 -0.00005 -0.00236 -0.00988 -0.01223 -0.02853 D6 2.03927 -0.00004 -0.00203 -0.01076 -0.01278 2.02648 D7 -2.14908 0.00004 -0.00188 -0.00983 -0.01171 -2.16080 D8 3.12709 -0.00009 -0.00333 -0.00888 -0.01221 3.11487 D9 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 D10 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D11 1.11654 0.00001 -0.00245 0.00797 0.00551 1.12205 D12 -1.02079 0.00007 -0.00208 0.00834 0.00626 -1.01454 D13 -3.06090 -0.00003 -0.00226 0.00782 0.00557 -3.05534 D14 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D15 3.12505 0.00013 -0.00171 0.00871 0.00700 3.13206 D16 1.08495 0.00003 -0.00188 0.00820 0.00631 1.09126 D17 -3.06090 -0.00003 -0.00226 0.00782 0.00557 -3.05534 D18 1.08495 0.00003 -0.00188 0.00820 0.00631 1.09126 D19 -0.95516 -0.00007 -0.00206 0.00768 0.00562 -0.94954 D20 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D21 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D22 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D23 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D24 -2.14908 0.00004 -0.00188 -0.00983 -0.01172 -2.16080 D25 -0.01630 -0.00005 -0.00236 -0.00988 -0.01223 -0.02853 D26 2.03927 -0.00004 -0.00203 -0.01076 -0.01278 2.02648 D27 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D28 3.12709 -0.00009 -0.00333 -0.00888 -0.01221 3.11487 D29 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027251 0.001800 NO RMS Displacement 0.008397 0.001200 NO Predicted change in Energy=-4.932464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140657 -0.981745 0.498804 2 1 0 2.131711 -0.914044 1.571128 3 1 0 2.688034 -1.803871 0.078784 4 6 0 1.513939 -0.106431 -0.257417 5 1 0 1.543288 -0.209157 -1.328841 6 6 0 0.729564 1.074668 0.256436 7 1 0 0.734379 1.079510 1.341342 8 1 0 1.205565 1.993607 -0.075919 9 6 0 -2.136144 -0.991488 -0.498881 10 1 0 -2.127507 -0.923664 -1.571200 11 1 0 -2.679755 -1.816141 -0.078925 12 6 0 -1.513436 -0.113375 0.257408 13 1 0 -1.542315 -0.216318 1.328824 14 6 0 -0.734472 1.071339 -0.256353 15 1 0 -0.739310 1.076244 -1.341258 16 1 0 -1.214672 1.988066 0.076075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074497 0.000000 3 H 1.073280 1.824384 0.000000 4 C 1.315607 2.092238 2.091132 0.000000 5 H 2.072203 3.041863 2.415567 1.076737 0.000000 6 C 2.505745 2.765756 3.486137 1.508073 2.196237 7 H 2.633678 2.445321 3.704687 2.137802 3.073251 8 H 3.171345 3.467701 4.079520 2.130304 2.556568 9 C 4.391639 4.743998 4.926089 3.763606 3.852154 10 H 4.743998 5.292944 5.165913 3.956517 3.747532 11 H 4.926089 5.165913 5.370119 4.532332 4.688153 12 C 3.763606 3.956517 4.532332 3.070845 3.445130 13 H 3.852155 3.747533 4.688153 3.445131 4.072368 14 C 3.612725 3.936552 4.482488 2.538207 2.824552 15 H 3.989405 4.548187 4.696623 2.765965 2.619669 16 H 4.500745 4.675009 5.441499 3.455930 3.795777 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086963 1.751062 0.000000 9 C 3.612725 3.989405 4.500745 0.000000 10 H 3.936552 4.548187 4.675009 1.074497 0.000000 11 H 4.482488 4.696623 5.441498 1.073280 1.824384 12 C 2.538207 2.765964 3.455929 1.315607 2.092238 13 H 2.824552 2.619669 3.795777 2.072203 3.041863 14 C 1.551246 2.170304 2.155662 2.505745 2.765756 15 H 2.170304 3.060737 2.495030 2.633678 2.445321 16 H 2.155662 2.495030 2.425011 3.171344 3.467701 11 12 13 14 15 11 H 0.000000 12 C 2.091132 0.000000 13 H 2.415567 1.076737 0.000000 14 C 3.486137 1.508073 2.196237 0.000000 15 H 3.704687 2.137802 3.073251 1.084927 0.000000 16 H 4.079520 2.130304 2.556568 1.086962 1.751062 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 -2.187395 -0.986011 -0.192158 2 1 0 -2.329979 -0.918248 -1.254995 3 1 0 -2.668182 -1.809403 0.300589 4 6 0 -1.462234 -0.109295 0.468395 5 1 0 -1.339897 -0.212131 1.533206 6 6 0 -0.760871 1.073614 -0.150554 7 1 0 -0.918712 1.078488 -1.223927 8 1 0 -1.187295 1.991450 0.245965 9 6 0 2.187395 -0.986011 0.192158 10 1 0 2.329979 -0.918249 1.254995 11 1 0 2.668181 -1.809403 -0.300589 12 6 0 1.462234 -0.109295 -0.468395 13 1 0 1.339898 -0.212131 -1.533206 14 6 0 0.760871 1.073614 0.150554 15 1 0 0.918712 1.078488 1.223927 16 1 0 1.187296 1.991450 -0.245965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477729 2.1837431 1.7825009 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 218.7038385389 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) = -231.691665669 A.U. after 9 cycles Convg = 0.5425D-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 0.000118876 -0.000005400 -0.000014668 2 1 -0.000047841 -0.000042580 0.000073477 3 1 -0.000019618 -0.000013565 -0.000007886 4 6 -0.000033976 -0.000024555 -0.000008471 5 1 -0.000071044 -0.000028683 -0.000064687 6 6 -0.000180951 0.000140085 -0.000090366 7 1 -0.000035535 -0.000024488 0.000001852 8 1 0.000072835 -0.000001215 0.000049189 9 6 -0.000118915 -0.000006160 0.000014482 10 1 0.000048031 -0.000042315 -0.000073401 11 1 0.000019699 -0.000013417 0.000007895 12 6 0.000034112 -0.000024274 0.000008635 13 1 0.000071193 -0.000028335 0.000064598 14 6 0.000180280 0.000140692 0.000090391 15 1 0.000035667 -0.000024300 -0.000001875 16 1 -0.000072811 -0.000001492 -0.000049165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180951 RMS 0.000066606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266874 RMS 0.000073128 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3933D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21300 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61653809D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13769 0.00450 -0.47962 0.33743 Iteration 1 RMS(Cart)= 0.00230158 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R5 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R10 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R14 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A3 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A4 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A5 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A15 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A16 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A17 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D2 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D3 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D4 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D5 -0.02853 -0.00003 -0.00171 -0.00109 -0.00280 -0.03133 D6 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D7 -2.16080 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D8 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D9 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11722 D10 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D13 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D14 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D15 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D16 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D18 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 -0.94954 -0.00004 0.00051 -0.00080 -0.00028 -0.94982 D20 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D21 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D22 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D23 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D24 -2.16080 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D25 -0.02853 -0.00003 -0.00171 -0.00109 -0.00280 -0.03133 D26 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D27 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D28 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D29 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11722 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008530 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.347689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139261 -0.981768 0.498990 2 1 0 2.131575 -0.913612 1.571392 3 1 0 2.684507 -1.805198 0.078724 4 6 0 1.512069 -0.106519 -0.257021 5 1 0 1.538782 -0.210831 -1.328450 6 6 0 0.729300 1.075943 0.256713 7 1 0 0.733409 1.080157 1.341629 8 1 0 1.206988 1.994339 -0.074764 9 6 0 -2.134748 -0.991504 -0.499067 10 1 0 -2.127374 -0.923231 -1.571464 11 1 0 -2.676222 -1.817452 -0.078866 12 6 0 -1.511566 -0.113455 0.257012 13 1 0 -1.537801 -0.217971 1.328433 14 6 0 -0.734214 1.072616 -0.256629 15 1 0 -0.738342 1.076896 -1.341544 16 1 0 -1.216098 1.988791 0.074919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073291 1.824477 0.000000 4 C 1.315668 2.092434 2.091135 0.000000 5 H 2.072306 3.042103 2.415540 1.076826 0.000000 6 C 2.506165 2.766421 3.486472 1.508266 2.196313 7 H 2.634008 2.445972 3.704995 2.137801 3.073206 8 H 3.171046 3.467112 4.079595 2.130703 2.558239 9 C 4.389005 4.742824 4.921500 3.760460 3.846057 10 H 4.742824 5.293041 5.162866 3.954784 3.742628 11 H 4.921500 5.162866 5.363059 4.527782 4.680700 12 C 3.760460 3.954785 4.527782 3.067025 3.439156 13 H 3.846057 3.742629 4.680700 3.439156 4.065027 14 C 3.612245 3.936942 4.481287 2.536956 2.821799 15 H 3.988266 4.547939 4.694628 2.764238 2.616048 16 H 4.501388 4.676569 5.441424 3.455923 3.794357 6 7 8 9 10 6 C 0.000000 7 H 1.084932 0.000000 8 H 1.086974 1.751049 0.000000 9 C 3.612245 3.988266 4.501388 0.000000 10 H 3.936942 4.547939 4.676569 1.074594 0.000000 11 H 4.481287 4.694628 5.441423 1.073291 1.824477 12 C 2.536956 2.764238 3.455923 1.315668 2.092434 13 H 2.821799 2.616048 3.794357 2.072306 3.042103 14 C 1.550937 2.169885 2.156598 2.506164 2.766421 15 H 2.169885 3.060307 2.496146 2.634008 2.445972 16 H 2.156598 2.496146 2.427712 3.171046 3.467112 11 12 13 14 15 11 H 0.000000 12 C 2.091135 0.000000 13 H 2.415540 1.076826 0.000000 14 C 3.486472 1.508266 2.196312 0.000000 15 H 3.704995 2.137801 3.073206 1.084932 0.000000 16 H 4.079595 2.130703 2.558239 1.086974 1.751049 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 -2.186133 -0.986285 -0.191479 2 1 0 -2.330492 -0.918071 -1.254145 3 1 0 -2.664532 -1.810977 0.301443 4 6 0 -1.460211 -0.109634 0.468447 5 1 0 -1.334744 -0.214049 1.532830 6 6 0 -0.760725 1.074635 -0.150495 7 1 0 -0.918387 1.078883 -1.223902 8 1 0 -1.188750 1.991923 0.245599 9 6 0 2.186133 -0.986286 0.191479 10 1 0 2.330492 -0.918071 1.254145 11 1 0 2.664532 -1.810977 -0.301443 12 6 0 1.460211 -0.109634 -0.468447 13 1 0 1.334744 -0.214049 -1.532830 14 6 0 0.760725 1.074635 0.150495 15 1 0 0.918387 1.078883 1.223902 16 1 0 1.188750 1.991923 -0.245599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429653 2.1870287 1.7840769 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 218.7376004954 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) = -231.691666993 A.U. after 8 cycles Convg = 0.7512D-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 -0.000026268 -0.000001787 0.000005414 2 1 0.000009102 0.000002207 -0.000002249 3 1 0.000004000 0.000010661 -0.000000974 4 6 0.000021519 -0.000030419 -0.000009469 5 1 -0.000006423 0.000008931 -0.000002252 6 6 -0.000047435 0.000021538 0.000011094 7 1 -0.000002226 0.000001861 0.000010949 8 1 -0.000014012 -0.000013121 -0.000010017 9 6 0.000026276 -0.000001690 -0.000005412 10 1 -0.000009114 0.000002171 0.000002241 11 1 -0.000004051 0.000010639 0.000000978 12 6 -0.000021395 -0.000030495 0.000009451 13 1 0.000006383 0.000008954 0.000002266 14 6 0.000047347 0.000021742 -0.000011083 15 1 0.000002215 0.000001872 -0.000010951 16 1 0.000014081 -0.000013064 0.000010014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047435 RMS 0.000015790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057437 RMS 0.000010080 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5103D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01850 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67941165D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88878 0.14245 -0.00093 -0.07226 0.04197 Iteration 1 RMS(Cart)= 0.00082438 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R5 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R10 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A3 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A4 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A5 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A15 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A16 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A17 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D2 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D3 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D4 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D5 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D6 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D7 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D8 3.11096 0.00000 -0.00074 0.00007 -0.00066 3.11029 D9 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D10 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D12 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D13 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D14 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D15 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D16 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D17 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D18 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D19 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D20 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D21 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D22 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D23 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D24 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D25 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D26 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D27 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D28 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D29 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002405 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.555555D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139688 -0.981506 0.499416 2 1 0 2.132843 -0.912569 1.571772 3 1 0 2.684972 -1.804985 0.079313 4 6 0 1.511849 -0.106889 -0.256775 5 1 0 1.537867 -0.211847 -1.328160 6 6 0 0.729248 1.075831 0.256689 7 1 0 0.733433 1.080438 1.341618 8 1 0 1.206958 1.994040 -0.075215 9 6 0 -2.135176 -0.991244 -0.499493 10 1 0 -2.128646 -0.922193 -1.571844 11 1 0 -2.676687 -1.817242 -0.079454 12 6 0 -1.511344 -0.113824 0.256767 13 1 0 -1.536882 -0.218983 1.328143 14 6 0 -0.734161 1.072504 -0.256606 15 1 0 -0.738368 1.077177 -1.341534 16 1 0 -1.216067 1.988492 0.075371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073284 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 H 2.072341 3.042139 2.415557 1.076828 0.000000 6 C 2.506171 2.766452 3.486462 1.508290 2.196298 7 H 2.634098 2.446098 3.705076 2.137882 3.073244 8 H 3.170814 3.466728 4.079338 2.130687 2.558380 9 C 4.390032 4.744715 4.922501 3.760557 3.845179 10 H 4.744715 5.295536 5.164936 3.955671 3.742632 11 H 4.922501 5.164936 5.364023 4.527757 4.679640 12 C 3.760557 3.955671 4.527757 3.066508 3.437920 13 H 3.845179 3.742633 4.679640 3.437920 4.063260 14 C 3.612414 3.937409 4.481434 2.536834 2.821329 15 H 3.988794 4.548658 4.695202 2.764451 2.615914 16 H 4.501311 4.676598 5.441377 3.455788 3.794146 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 3.612414 3.988794 4.501311 0.000000 10 H 3.937409 4.548658 4.676598 1.074592 0.000000 11 H 4.481434 4.695201 5.441377 1.073284 1.824469 12 C 2.536834 2.764451 3.455788 1.315660 2.092448 13 H 2.821329 2.615914 3.794146 2.072341 3.042139 14 C 1.550822 2.169842 2.156403 2.506171 2.766452 15 H 2.169842 3.060313 2.495695 2.634098 2.446098 16 H 2.156403 2.495695 2.427706 3.170814 3.466729 11 12 13 14 15 11 H 0.000000 12 C 2.091101 0.000000 13 H 2.415557 1.076828 0.000000 14 C 3.486462 1.508290 2.196298 0.000000 15 H 3.705076 2.137882 3.073244 1.084947 0.000000 16 H 4.079338 2.130687 2.558380 1.086957 1.751089 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 -2.186662 -0.985977 -0.191324 2 1 0 -2.332099 -0.916982 -1.253791 3 1 0 -2.665005 -1.810717 0.301554 4 6 0 -1.459917 -0.109956 0.468518 5 1 0 -1.333516 -0.215014 1.532728 6 6 0 -0.760705 1.074571 -0.150300 7 1 0 -0.918699 1.079211 -1.223671 8 1 0 -1.188598 1.991673 0.246322 9 6 0 2.186662 -0.985977 0.191324 10 1 0 2.332099 -0.916982 1.253791 11 1 0 2.665005 -1.810717 -0.301554 12 6 0 1.459917 -0.109956 -0.468518 13 1 0 1.333516 -0.215014 -1.532728 14 6 0 0.760705 1.074571 0.150300 15 1 0 0.918699 1.079211 1.223671 16 1 0 1.188598 1.991673 -0.246322 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446567 2.1866106 1.7839111 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 218.7382905386 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) = -231.691667021 A.U. after 8 cycles Convg = 0.5378D-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 0.000005279 0.000006981 -0.000000129 2 1 -0.000002297 -0.000001724 -0.000001496 3 1 -0.000002837 -0.000003116 0.000000023 4 6 0.000014626 -0.000007084 0.000002987 5 1 -0.000003536 0.000002590 0.000001133 6 6 -0.000009266 0.000004928 -0.000002041 7 1 0.000001415 -0.000001254 -0.000002365 8 1 0.000004072 -0.000001307 -0.000000555 9 6 -0.000005313 0.000006959 0.000000131 10 1 0.000002307 -0.000001714 0.000001494 11 1 0.000002851 -0.000003102 -0.000000022 12 6 -0.000014585 -0.000007151 -0.000002992 13 1 0.000003522 0.000002606 -0.000001130 14 6 0.000009240 0.000004975 0.000002044 15 1 -0.000001410 -0.000001261 0.000002365 16 1 -0.000004069 -0.000001325 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014626 RMS 0.000004745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010274 RMS 0.000003235 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03731 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20601 0.21963 Eigenvalues --- 0.22000 0.22801 0.28650 0.31563 0.32100 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60881918D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84597 0.15554 -0.00227 0.00475 -0.00399 Iteration 1 RMS(Cart)= 0.00009108 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R10 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A3 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A4 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A5 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A15 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A16 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A17 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D2 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D3 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D4 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D5 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D6 2.02302 0.00000 -0.00010 0.00002 -0.00008 2.02294 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D8 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D9 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D13 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D14 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D20 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D21 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D22 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D23 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 2.02302 0.00000 -0.00010 0.00002 -0.00008 2.02294 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D28 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D29 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.408392D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8382 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7048 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9751 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(4,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8623 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8382 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.7048 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.9751 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(6,14,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.389 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7198 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3267 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1143 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8392 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8382 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.9106 -DE/DX = 0.0 ! ! D7 D(1,4,6,14) -123.9356 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.2065 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.0447 -DE/DX = 0.0 ! ! D10 D(5,4,6,14) 56.1091 -DE/DX = 0.0 ! ! D11 D(4,6,14,12) 64.1694 -DE/DX = 0.0 ! ! D12 D(4,6,14,15) -58.1753 -DE/DX = 0.0 ! ! D13 D(4,6,14,16) -175.1506 -DE/DX = 0.0 ! ! D14 D(7,6,14,12) -58.1753 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 179.4799 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,12) -175.1506 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) -54.4705 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.7198 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.3267 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.1143 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.8392 -DE/DX = 0.0 ! ! D24 D(9,12,14,6) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) -1.8381 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 115.9106 -DE/DX = 0.0 ! ! D27 D(13,12,14,6) 56.1091 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.2065 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -64.0447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139688 -0.981506 0.499416 2 1 0 2.132843 -0.912569 1.571772 3 1 0 2.684972 -1.804985 0.079313 4 6 0 1.511849 -0.106889 -0.256775 5 1 0 1.537867 -0.211847 -1.328160 6 6 0 0.729248 1.075831 0.256689 7 1 0 0.733433 1.080438 1.341618 8 1 0 1.206958 1.994040 -0.075215 9 6 0 -2.135176 -0.991244 -0.499493 10 1 0 -2.128646 -0.922193 -1.571844 11 1 0 -2.676687 -1.817242 -0.079454 12 6 0 -1.511344 -0.113824 0.256767 13 1 0 -1.536882 -0.218983 1.328143 14 6 0 -0.734161 1.072504 -0.256606 15 1 0 -0.738368 1.077177 -1.341534 16 1 0 -1.216067 1.988492 0.075371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073284 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 H 2.072341 3.042139 2.415557 1.076828 0.000000 6 C 2.506171 2.766452 3.486462 1.508290 2.196298 7 H 2.634098 2.446098 3.705076 2.137882 3.073244 8 H 3.170814 3.466728 4.079338 2.130687 2.558380 9 C 4.390032 4.744715 4.922501 3.760557 3.845179 10 H 4.744715 5.295536 5.164936 3.955671 3.742632 11 H 4.922501 5.164936 5.364023 4.527757 4.679640 12 C 3.760557 3.955671 4.527757 3.066508 3.437920 13 H 3.845179 3.742633 4.679640 3.437920 4.063260 14 C 3.612414 3.937409 4.481434 2.536834 2.821329 15 H 3.988794 4.548658 4.695202 2.764451 2.615914 16 H 4.501311 4.676598 5.441377 3.455788 3.794146 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 3.612414 3.988794 4.501311 0.000000 10 H 3.937409 4.548658 4.676598 1.074592 0.000000 11 H 4.481434 4.695201 5.441377 1.073284 1.824469 12 C 2.536834 2.764451 3.455788 1.315660 2.092448 13 H 2.821329 2.615914 3.794146 2.072341 3.042139 14 C 1.550822 2.169842 2.156403 2.506171 2.766452 15 H 2.169842 3.060313 2.495695 2.634098 2.446098 16 H 2.156403 2.495695 2.427706 3.170814 3.466729 11 12 13 14 15 11 H 0.000000 12 C 2.091101 0.000000 13 H 2.415557 1.076828 0.000000 14 C 3.486462 1.508290 2.196298 0.000000 15 H 3.705076 2.137882 3.073244 1.084947 0.000000 16 H 4.079338 2.130687 2.558380 1.086957 1.751089 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 -2.186662 -0.985977 -0.191324 2 1 0 -2.332099 -0.916982 -1.253791 3 1 0 -2.665005 -1.810717 0.301554 4 6 0 -1.459917 -0.109956 0.468518 5 1 0 -1.333516 -0.215014 1.532728 6 6 0 -0.760705 1.074571 -0.150300 7 1 0 -0.918699 1.079211 -1.223671 8 1 0 -1.188598 1.991673 0.246322 9 6 0 2.186662 -0.985977 0.191324 10 1 0 2.332099 -0.916982 1.253791 11 1 0 2.665005 -1.810717 -0.301554 12 6 0 1.459917 -0.109956 -0.468518 13 1 0 1.333516 -0.215014 -1.532728 14 6 0 0.760705 1.074571 0.150300 15 1 0 0.918699 1.079211 1.223671 16 1 0 1.188598 1.991673 -0.246322 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446567 2.1866106 1.7839111 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.399978 0.396374 0.549010 -0.040205 -0.078349 2 H 0.399978 0.472004 -0.021818 -0.055068 0.002328 -0.001964 3 H 0.396374 -0.021818 0.467188 -0.051146 -0.002165 0.002631 4 C 0.549010 -0.055068 -0.051146 5.266748 0.398152 0.267077 5 H -0.040205 0.002328 -0.002165 0.398152 0.461019 -0.041260 6 C -0.078349 -0.001964 0.002631 0.267077 -0.041260 5.458653 7 H 0.001954 0.002358 0.000056 -0.050528 0.002267 0.391223 8 H 0.000533 0.000080 -0.000064 -0.048813 -0.000154 0.387702 9 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000848 10 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 11 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 12 C 0.000696 0.000027 0.000006 0.001762 0.000186 -0.090307 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C 0.000848 0.000001 -0.000071 -0.090307 -0.000404 0.248416 15 H 0.000080 0.000004 0.000001 -0.001258 0.001946 -0.041200 16 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045026 7 8 9 10 11 12 1 C 0.001954 0.000533 -0.000064 0.000000 0.000004 0.000696 2 H 0.002358 0.000080 0.000000 0.000000 0.000000 0.000027 3 H 0.000056 -0.000064 0.000004 0.000000 0.000000 0.000006 4 C -0.050528 -0.048813 0.000696 0.000027 0.000006 0.001762 5 H 0.002267 -0.000154 0.000060 0.000028 0.000001 0.000186 6 C 0.391223 0.387702 0.000848 0.000001 -0.000071 -0.090307 7 H 0.501007 -0.023223 0.000080 0.000004 0.000001 -0.001258 8 H -0.023223 0.503809 -0.000049 0.000000 0.000001 0.003923 9 C 0.000080 -0.000049 5.187656 0.399978 0.396374 0.549010 10 H 0.000004 0.000000 0.399978 0.472004 -0.021818 -0.055068 11 H 0.000001 0.000001 0.396374 -0.021818 0.467188 -0.051146 12 C -0.001258 0.003923 0.549010 -0.055068 -0.051146 5.266748 13 H 0.001946 -0.000024 -0.040205 0.002328 -0.002165 0.398152 14 C -0.041200 -0.045026 -0.078349 -0.001964 0.002631 0.267077 15 H 0.002908 -0.001294 0.001954 0.002358 0.000056 -0.050528 16 H -0.001294 -0.001409 0.000533 0.000080 -0.000064 -0.048813 13 14 15 16 1 C 0.000060 0.000848 0.000080 -0.000049 2 H 0.000028 0.000001 0.000004 0.000000 3 H 0.000001 -0.000071 0.000001 0.000001 4 C 0.000186 -0.090307 -0.001258 0.003923 5 H 0.000019 -0.000404 0.001946 -0.000024 6 C -0.000404 0.248416 -0.041200 -0.045026 7 H 0.001946 -0.041200 0.002908 -0.001294 8 H -0.000024 -0.045026 -0.001294 -0.001409 9 C -0.040205 -0.078349 0.001954 0.000533 10 H 0.002328 -0.001964 0.002358 0.000080 11 H -0.002165 0.002631 0.000056 -0.000064 12 C 0.398152 0.267077 -0.050528 -0.048813 13 H 0.461019 -0.041260 0.002267 -0.000154 14 C -0.041260 5.458653 0.391223 0.387702 15 H 0.002267 0.391223 0.501007 -0.023223 16 H -0.000154 0.387702 -0.023223 0.503809 Mulliken atomic charges: 1 1 C -0.418525 2 H 0.202042 3 H 0.209003 4 C -0.190465 5 H 0.218208 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.418525 10 H 0.202042 11 H 0.209003 12 C -0.190465 13 H 0.218208 14 C -0.457970 15 H 0.213698 16 H 0.224008 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 6 C -0.020263 9 C -0.007480 12 C 0.027743 14 C -0.020263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= 0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1544 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= 8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2491 ZZZY= 0.0000 XXYY= -136.6652 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= -3.8721 ZZXY= 0.0000 N-N= 2.187382905386D+02 E-N=-9.757276612232D+02 KE= 2.312793206306D+02 1|1|UNPC-CHWS-LAP71|FOpt|RHF|3-21G|C6H10|RL1210|10-Mar-2013|0||# opt h f/3-21g geom=connectivity||method 1 chair irc opt||0,1|C,2.1396883566, -0.9815061622,0.4994156012|H,2.1328428608,-0.9125687964,1.571772285|H, 2.6849716029,-1.8049851583,0.0793132165|C,1.511848854,-0.1068893933,-0 .2567751757|H,1.5378674513,-0.2118469401,-1.3281597296|C,0.7292475537, 1.0758308267,0.2566893294|H,0.7334330193,1.080438363,1.3416181747|H,1. 2069581499,1.9940401479,-0.0752153751|C,-2.1351763924,-0.9912444559,-0 .4994925389|H,-2.1286464836,-0.9221928768,-1.5718438408|H,-2.676687044 9,-1.8172418754,-0.0794544838|C,-1.511344096,-0.1138238806,0.256766561 4|H,-1.5368821351,-0.218982884,1.3281429196|C,-0.7341611207,1.07250381 99,-0.2566055673|H,-0.7383678127,1.0771767833,-1.3415340494|H,-1.21606 67631,1.9884924821,0.0753706728||Version=EM64W-G09RevC.01|State=1-A|HF =-231.691667|RMSD=5.378e-009|RMSF=4.745e-006|Dipole=-0.0003424,0.14972 59,0.0000058|Quadrupole=-2.2073204,0.3270696,1.8802508,-0.0057919,-0.1 181514,-0.0003307|PG=C01 [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 12:01:02 2013.