Entering Link 1 = C:\G09W\l1.exe PID= 712. 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 01-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\irc_la stpt_min.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; ----------------- irc_lastpoint_min ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.62224 0.11247 -1.34122 C -2.06236 1.02571 0.46692 H -2.6108 1.83834 0.03003 H -1.97738 1.03009 1.53851 C -0.73086 -1.08865 0.26598 H -0.72 -1.06565 1.35057 H -1.20993 -2.01589 -0.03695 C -1.5204 0.07923 -0.2692 H 1.62259 0.10617 1.34131 C 0.72734 -1.09079 -0.26684 H 1.20341 -2.01982 0.03535 H 0.71656 -1.0669 -1.35141 C 2.06567 1.01941 -0.46611 H 1.9807 1.02492 -1.5377 H 2.61673 1.82992 -0.02857 C 1.52065 0.07411 0.26926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0774 estimate D2E/DX2 ! ! R2 R(2,3) 1.0733 estimate D2E/DX2 ! ! R3 R(2,4) 1.075 estimate D2E/DX2 ! ! R4 R(2,8) 1.3158 estimate D2E/DX2 ! ! R5 R(5,6) 1.0849 estimate D2E/DX2 ! ! R6 R(5,7) 1.0868 estimate D2E/DX2 ! ! R7 R(5,8) 1.5079 estimate D2E/DX2 ! ! R8 R(5,10) 1.5525 estimate D2E/DX2 ! ! R9 R(9,16) 1.0774 estimate D2E/DX2 ! ! R10 R(10,11) 1.0868 estimate D2E/DX2 ! ! R11 R(10,12) 1.0849 estimate D2E/DX2 ! ! R12 R(10,16) 1.5079 estimate D2E/DX2 ! ! R13 R(13,14) 1.075 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.3158 estimate D2E/DX2 ! ! A1 A(3,2,4) 116.3 estimate D2E/DX2 ! ! A2 A(3,2,8) 121.8254 estimate D2E/DX2 ! ! A3 A(4,2,8) 121.8742 estimate D2E/DX2 ! ! A4 A(6,5,7) 107.5274 estimate D2E/DX2 ! ! A5 A(6,5,8) 110.0985 estimate D2E/DX2 ! ! A6 A(6,5,10) 109.4957 estimate D2E/DX2 ! ! A7 A(7,5,8) 109.3342 estimate D2E/DX2 ! ! A8 A(7,5,10) 108.4943 estimate D2E/DX2 ! ! A9 A(8,5,10) 111.7815 estimate D2E/DX2 ! ! A10 A(1,8,2) 119.7053 estimate D2E/DX2 ! ! A11 A(1,8,5) 115.2485 estimate D2E/DX2 ! ! A12 A(2,8,5) 125.0447 estimate D2E/DX2 ! ! A13 A(5,10,11) 108.4943 estimate D2E/DX2 ! ! A14 A(5,10,12) 109.4957 estimate D2E/DX2 ! ! A15 A(5,10,16) 111.7815 estimate D2E/DX2 ! ! A16 A(11,10,12) 107.5275 estimate D2E/DX2 ! ! A17 A(11,10,16) 109.3342 estimate D2E/DX2 ! ! A18 A(12,10,16) 110.0985 estimate D2E/DX2 ! ! A19 A(14,13,15) 116.3 estimate D2E/DX2 ! ! A20 A(14,13,16) 121.8742 estimate D2E/DX2 ! ! A21 A(15,13,16) 121.8254 estimate D2E/DX2 ! ! A22 A(9,16,10) 115.2485 estimate D2E/DX2 ! ! A23 A(9,16,13) 119.7052 estimate D2E/DX2 ! ! A24 A(10,16,13) 125.0448 estimate D2E/DX2 ! ! D1 D(3,2,8,1) 0.1322 estimate D2E/DX2 ! ! D2 D(3,2,8,5) 179.6649 estimate D2E/DX2 ! ! D3 D(4,2,8,1) -179.6332 estimate D2E/DX2 ! ! D4 D(4,2,8,5) -0.1004 estimate D2E/DX2 ! ! D5 D(6,5,8,1) -177.3613 estimate D2E/DX2 ! ! D6 D(6,5,8,2) 3.0875 estimate D2E/DX2 ! ! D7 D(7,5,8,1) -59.4408 estimate D2E/DX2 ! ! D8 D(7,5,8,2) 121.008 estimate D2E/DX2 ! ! D9 D(10,5,8,1) 60.7061 estimate D2E/DX2 ! ! D10 D(10,5,8,2) -118.8451 estimate D2E/DX2 ! ! D11 D(6,5,10,11) 65.5437 estimate D2E/DX2 ! ! D12 D(6,5,10,12) -177.3723 estimate D2E/DX2 ! ! D13 D(6,5,10,16) -55.094 estimate D2E/DX2 ! ! D14 D(7,5,10,11) -51.5403 estimate D2E/DX2 ! ! D15 D(7,5,10,12) 65.5437 estimate D2E/DX2 ! ! D16 D(7,5,10,16) -172.178 estimate D2E/DX2 ! ! D17 D(8,5,10,11) -172.1779 estimate D2E/DX2 ! ! D18 D(8,5,10,12) -55.0939 estimate D2E/DX2 ! ! D19 D(8,5,10,16) 67.1844 estimate D2E/DX2 ! ! D20 D(5,10,16,9) 60.7062 estimate D2E/DX2 ! ! D21 D(5,10,16,13) -118.8451 estimate D2E/DX2 ! ! D22 D(11,10,16,9) -59.4408 estimate D2E/DX2 ! ! D23 D(11,10,16,13) 121.0079 estimate D2E/DX2 ! ! D24 D(12,10,16,9) -177.3613 estimate D2E/DX2 ! ! D25 D(12,10,16,13) 3.0874 estimate D2E/DX2 ! ! D26 D(14,13,16,9) -179.6331 estimate D2E/DX2 ! ! D27 D(14,13,16,10) -0.1004 estimate D2E/DX2 ! ! D28 D(15,13,16,9) 0.1321 estimate D2E/DX2 ! ! D29 D(15,13,16,10) 179.6649 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 1 0 -1.622238 0.112472 -1.341218 2 6 0 -2.062360 1.025706 0.466922 3 1 0 -2.610799 1.838344 0.030026 4 1 0 -1.977382 1.030094 1.538508 5 6 0 -0.730857 -1.088648 0.265976 6 1 0 -0.720002 -1.065646 1.350565 7 1 0 -1.209930 -2.015888 -0.036945 8 6 0 -1.520401 0.079234 -0.269198 9 1 0 1.622592 0.106168 1.341305 10 6 0 0.727336 -1.090794 -0.266838 11 1 0 1.203409 -2.019816 0.035348 12 1 0 0.716556 -1.066898 -1.351409 13 6 0 2.065665 1.019405 -0.466113 14 1 0 1.980703 1.024916 -1.537695 15 1 0 2.616726 1.829920 -0.028574 16 6 0 1.520649 0.074107 0.269258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072938 0.000000 3 H 2.415822 1.073333 0.000000 4 H 3.043186 1.074959 1.824830 0.000000 5 C 2.195523 2.506745 3.486709 2.768073 0.000000 6 H 3.073709 2.637518 3.708382 2.451215 1.084887 7 H 2.530028 3.198721 4.101466 3.514120 1.086759 8 C 1.077359 1.315827 2.091165 2.093028 1.507892 9 H 4.210094 3.897303 4.758307 3.721873 2.850025 10 C 2.850024 3.577762 4.450969 3.882388 1.552489 11 H 3.798140 4.486280 5.425275 4.656058 2.159085 12 H 2.619346 3.925263 4.628184 4.472840 2.170579 13 C 3.897302 4.232161 4.773482 4.512743 3.577761 14 H 3.721873 4.512743 4.919482 5.012932 3.882388 15 H 4.758306 4.773481 5.227860 4.919481 4.450967 16 C 3.531691 3.712488 4.498736 3.842021 2.534026 6 7 8 9 10 6 H 0.000000 7 H 1.751620 0.000000 8 C 2.138930 2.130697 0.000000 9 H 2.619347 3.798141 3.531692 0.000000 10 C 2.170579 2.159085 2.534027 2.195524 0.000000 11 H 2.517885 2.414425 3.452231 2.530029 1.086758 12 H 3.060125 2.517885 2.736563 3.073710 1.084888 13 C 3.925264 4.486280 3.712488 2.072939 2.506746 14 H 4.472841 4.656058 3.842021 3.043186 2.768074 15 H 4.628183 5.425275 4.498736 2.415821 3.486708 16 C 2.736563 3.452231 3.088357 1.077360 1.507892 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 C 3.198720 2.637519 0.000000 14 H 3.514121 2.451215 1.074959 0.000000 15 H 4.101465 3.708381 1.073333 1.824830 0.000000 16 C 2.130697 2.138930 1.315827 2.093028 2.091164 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.037849 1.831418 -0.111761 2 6 0 0.819234 1.951064 -1.024998 3 1 0 0.484563 2.568624 -1.836575 4 1 0 1.859591 1.680564 -1.029947 5 6 0 0.389445 0.671482 1.087282 6 1 0 1.455527 0.471733 1.063833 7 1 0 0.174791 1.194492 2.015414 8 6 0 0.000000 1.544178 -0.079111 9 1 0 1.037849 -1.831418 -0.111761 10 6 0 -0.389445 -0.671482 1.087282 11 1 0 -0.174791 -1.194492 2.015414 12 1 0 -1.455527 -0.471733 1.063833 13 6 0 -0.819234 -1.951064 -1.024998 14 1 0 -1.859591 -1.680564 -1.029947 15 1 0 -0.484563 -2.568624 -1.836575 16 6 0 0.000000 -1.544178 -0.079111 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5330577 2.2746425 1.8233096 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.2344572699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691579153 A.U. after 11 cycles Convg = 0.4448D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -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 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.462421 -0.040425 -0.002170 0.002328 -0.041344 0.002264 2 C -0.040425 5.185865 0.396278 0.399826 -0.078619 0.001887 3 H -0.002170 0.396278 0.467698 -0.021811 0.002621 0.000054 4 H 0.002328 0.399826 -0.021811 0.471518 -0.002003 0.002350 5 C -0.041344 -0.078619 0.002621 -0.002003 5.459645 0.391173 6 H 0.002264 0.001887 0.000054 0.002350 0.391173 0.500307 7 H -0.000441 0.000914 -0.000063 0.000067 0.387636 -0.023299 8 C 0.398271 0.548314 -0.051179 -0.054759 0.268841 -0.049951 9 H 0.000013 0.000025 0.000000 0.000032 -0.000211 0.001932 10 C -0.000211 0.000743 -0.000071 -0.000006 0.246648 -0.041275 11 H -0.000032 -0.000048 0.000001 0.000000 -0.044729 -0.000989 12 H 0.001932 0.000117 0.000000 0.000006 -0.041275 0.002894 13 C 0.000025 -0.000012 0.000009 0.000002 0.000743 0.000117 14 H 0.000032 0.000002 0.000000 0.000000 -0.000006 0.000006 15 H 0.000000 0.000009 0.000000 0.000000 -0.000071 0.000000 16 C 0.000144 0.000818 0.000007 0.000060 -0.091706 -0.001501 7 8 9 10 11 12 1 H -0.000441 0.398271 0.000013 -0.000211 -0.000032 0.001932 2 C 0.000914 0.548314 0.000025 0.000743 -0.000048 0.000117 3 H -0.000063 -0.051179 0.000000 -0.000071 0.000001 0.000000 4 H 0.000067 -0.054759 0.000032 -0.000006 0.000000 0.000006 5 C 0.387636 0.268841 -0.000211 0.246648 -0.044729 -0.041275 6 H -0.023299 -0.049951 0.001932 -0.041275 -0.000989 0.002894 7 H 0.504487 -0.048456 -0.000032 -0.044729 -0.001539 -0.000989 8 C -0.048456 5.267892 0.000144 -0.091706 0.003914 -0.001501 9 H -0.000032 0.000144 0.462421 -0.041344 -0.000441 0.002264 10 C -0.044729 -0.091706 -0.041344 5.459645 0.387636 0.391173 11 H -0.001539 0.003914 -0.000441 0.387636 0.504487 -0.023299 12 H -0.000989 -0.001501 0.002264 0.391173 -0.023299 0.500307 13 C -0.000048 0.000818 -0.040425 -0.078619 0.000914 0.001887 14 H 0.000000 0.000060 0.002328 -0.002003 0.000067 0.002350 15 H 0.000001 0.000007 -0.002170 0.002621 -0.000063 0.000054 16 C 0.003914 0.001076 0.398271 0.268841 -0.048456 -0.049951 13 14 15 16 1 H 0.000025 0.000032 0.000000 0.000144 2 C -0.000012 0.000002 0.000009 0.000818 3 H 0.000009 0.000000 0.000000 0.000007 4 H 0.000002 0.000000 0.000000 0.000060 5 C 0.000743 -0.000006 -0.000071 -0.091706 6 H 0.000117 0.000006 0.000000 -0.001501 7 H -0.000048 0.000000 0.000001 0.003914 8 C 0.000818 0.000060 0.000007 0.001076 9 H -0.040425 0.002328 -0.002170 0.398271 10 C -0.078619 -0.002003 0.002621 0.268841 11 H 0.000914 0.000067 -0.000063 -0.048456 12 H 0.001887 0.002350 0.000054 -0.049951 13 C 5.185865 0.399826 0.396278 0.548314 14 H 0.399826 0.471518 -0.021811 -0.054759 15 H 0.396278 -0.021811 0.467698 -0.051179 16 C 0.548314 -0.054759 -0.051179 5.267892 Mulliken atomic charges: 1 1 H 0.217193 2 C -0.415694 3 H 0.208625 4 H 0.202391 5 C -0.457341 6 H 0.214033 7 H 0.222577 8 C -0.191786 9 H 0.217193 10 C -0.457341 11 H 0.222577 12 H 0.214033 13 C -0.415694 14 H 0.202391 15 H 0.208625 16 C -0.191786 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.004677 5 C -0.020731 8 C 0.025408 10 C -0.020731 13 C -0.004677 16 C 0.025408 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.7237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7108 YY= -41.5575 ZZ= -38.1964 XY= -1.5452 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1108 YY= -2.7360 ZZ= 0.6252 XY= -1.5452 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8847 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6189 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.0400 XYZ= -2.0232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.8203 YYYY= -632.4570 ZZZZ= -258.7847 XXXY= -72.9655 XXXZ= 0.0000 YYYX= -92.1195 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.1505 XXZZ= -69.3218 YYZZ= -125.4300 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -22.9436 N-N= 2.192344572699D+02 E-N=-9.767301734257D+02 KE= 2.312753276102D+02 Symmetry A KE= 1.166859380144D+02 Symmetry B KE= 1.145893895957D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000030023 0.000063810 0.000327891 2 6 -0.000027696 -0.000378072 0.000027986 3 1 -0.000012371 -0.000007619 0.000028965 4 1 -0.000041551 -0.000075951 -0.000340406 5 6 -0.000017252 -0.000000411 -0.000031301 6 1 -0.000009367 -0.000001626 -0.000039736 7 1 0.000015307 0.000030082 -0.000000428 8 6 -0.000153293 0.000370108 0.000100776 9 1 -0.000029816 0.000064166 -0.000327841 10 6 0.000017250 -0.000000491 0.000031301 11 1 -0.000015210 0.000030131 0.000000452 12 1 0.000009362 -0.000001688 0.000039734 13 6 0.000026474 -0.000378137 -0.000028285 14 1 0.000041305 -0.000076354 0.000340346 15 1 0.000012347 -0.000007636 -0.000028971 16 6 0.000154488 0.000369691 -0.000100484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378137 RMS 0.000152222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000771246 RMS 0.000213568 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 0.27441 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=-5.21500873D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02646638 RMS(Int)= 0.00022526 Iteration 2 RMS(Cart)= 0.00032988 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R4 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R5 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R7 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R9 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R11 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A3 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A4 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A5 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A9 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A10 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A11 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A12 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A13 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A14 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A15 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A16 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A17 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A18 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A19 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A20 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A21 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A22 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A23 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A24 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 D1 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D2 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 D3 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D4 -0.00175 0.00001 0.00000 0.00188 0.00188 0.00012 D5 -3.09554 0.00005 0.00000 -0.01449 -0.01449 -3.11003 D6 0.05389 -0.00006 0.00000 -0.02078 -0.02078 0.03310 D7 -1.03744 -0.00011 0.00000 -0.01634 -0.01634 -1.05378 D8 2.11199 -0.00022 0.00000 -0.02263 -0.02263 2.08935 D9 1.05952 -0.00016 0.00000 -0.01754 -0.01754 1.04198 D10 -2.07424 -0.00027 0.00000 -0.02383 -0.02384 -2.09807 D11 1.14395 -0.00006 0.00000 -0.01772 -0.01772 1.12623 D12 -3.09573 -0.00018 0.00000 -0.01948 -0.01948 -3.11522 D13 -0.96157 -0.00009 0.00000 -0.01728 -0.01728 -0.97885 D14 -0.89955 0.00006 0.00000 -0.01595 -0.01596 -0.91550 D15 1.14395 -0.00006 0.00000 -0.01772 -0.01772 1.12623 D16 -3.00507 0.00003 0.00000 -0.01552 -0.01551 -3.02059 D17 -3.00507 0.00003 0.00000 -0.01552 -0.01551 -3.02059 D18 -0.96157 -0.00009 0.00000 -0.01728 -0.01728 -0.97885 D19 1.17259 -0.00001 0.00000 -0.01508 -0.01507 1.15752 D20 1.05952 -0.00016 0.00000 -0.01754 -0.01754 1.04198 D21 -2.07424 -0.00027 0.00000 -0.02383 -0.02384 -2.09807 D22 -1.03744 -0.00011 0.00000 -0.01634 -0.01634 -1.05378 D23 2.11199 -0.00022 0.00000 -0.02263 -0.02263 2.08935 D24 -3.09554 0.00005 0.00000 -0.01449 -0.01449 -3.11003 D25 0.05389 -0.00006 0.00000 -0.02078 -0.02078 0.03310 D26 -3.13519 -0.00010 0.00000 -0.00468 -0.00468 -3.13987 D27 -0.00175 0.00001 0.00000 0.00188 0.00188 0.00012 D28 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D29 3.13574 0.00007 0.00000 0.00372 0.00372 3.13946 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082349 0.001800 NO RMS Displacement 0.026404 0.001200 NO Predicted change in Energy=-2.627062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.607181 0.141092 -1.335943 2 6 0 -2.086186 1.015278 0.480570 3 1 0 -2.636024 1.830451 0.050246 4 1 0 -2.020959 0.998377 1.552919 5 6 0 -0.732071 -1.082511 0.263255 6 1 0 -0.726114 -1.069467 1.347987 7 1 0 -1.210280 -2.006836 -0.049604 8 6 0 -1.521248 0.089406 -0.263740 9 1 0 1.607627 0.134841 1.336052 10 6 0 0.728569 -1.084663 -0.264112 11 1 0 1.203788 -2.010775 0.048014 12 1 0 0.722656 -1.070741 -1.348834 13 6 0 2.089457 1.008910 -0.479770 14 1 0 2.024178 0.993069 -1.552131 15 1 0 2.641926 1.821962 -0.048801 16 6 0 1.521529 0.084280 0.263808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072044 0.000000 3 H 2.415361 1.073317 0.000000 4 H 3.041656 1.074463 1.824467 0.000000 5 C 2.195554 2.506306 3.486511 2.766688 0.000000 6 H 3.073307 2.635975 3.706941 2.448387 1.084828 7 H 2.534915 3.190841 4.094812 3.500941 1.086711 8 C 1.076882 1.315443 2.091065 2.091935 1.507950 9 H 4.180262 3.892463 4.747312 3.736224 2.847284 10 C 2.847284 3.589867 4.462868 3.898790 1.552929 11 H 3.800976 4.490883 5.431315 4.660336 2.157673 12 H 2.626185 3.948137 4.653501 4.497649 2.171451 13 C 3.892463 4.284657 4.825558 4.585570 3.589867 14 H 3.736224 4.585570 4.998630 5.099461 3.898790 15 H 4.747312 4.825558 5.278886 4.998630 4.462868 16 C 3.514435 3.732204 4.514417 3.878995 2.537738 6 7 8 9 10 6 H 0.000000 7 H 1.751096 0.000000 8 C 2.138431 2.129973 0.000000 9 H 2.626185 3.800976 3.514435 0.000000 10 C 2.171451 2.157673 2.537738 2.195554 0.000000 11 H 2.510083 2.416044 3.454529 2.534915 1.086711 12 H 3.061337 2.510083 2.749268 3.073307 1.084828 13 C 3.948137 4.490883 3.732204 2.072044 2.506306 14 H 4.497649 4.660336 3.878995 3.041656 2.766688 15 H 4.653501 5.431315 4.514417 2.415361 3.486511 16 C 2.749268 3.454529 3.088175 1.076882 1.507950 11 12 13 14 15 11 H 0.000000 12 H 1.751096 0.000000 13 C 3.190841 2.635975 0.000000 14 H 3.500941 2.448387 1.074463 0.000000 15 H 4.094812 3.706941 1.073317 1.824467 0.000000 16 C 2.129973 2.138431 1.315443 2.091935 2.091065 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.335933 1.607461 -0.139137 2 6 0 0.480254 2.087804 -1.013265 3 1 0 0.049630 2.638976 -1.827379 4 1 0 1.552607 2.022508 -0.996895 5 6 0 0.263713 0.730310 1.082418 6 1 0 1.348440 0.724331 1.068935 7 1 0 -0.048760 1.207038 2.007638 8 6 0 -0.263713 1.521401 -0.088013 9 1 0 1.335933 -1.607461 -0.139137 10 6 0 -0.263713 -0.730310 1.082418 11 1 0 0.048760 -1.207038 2.007638 12 1 0 -1.348440 -0.724331 1.068935 13 6 0 -0.480254 -2.087804 -1.013265 14 1 0 -1.552607 -2.022508 -0.996895 15 1 0 -0.049630 -2.638976 -1.827379 16 6 0 0.263713 -1.521401 -0.088013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5986057 2.2415840 1.8082886 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.0084052740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691618682 A.U. after 12 cycles Convg = 0.5519D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000208607 0.000138438 -0.000028509 2 6 -0.000223862 -0.000046657 0.000104865 3 1 -0.000017711 -0.000027920 0.000005541 4 1 0.000065007 0.000068047 0.000060362 5 6 0.000300417 0.000001720 -0.000122026 6 1 0.000114890 0.000047252 0.000023608 7 1 -0.000057733 -0.000066508 0.000017301 8 6 0.000056894 -0.000115066 -0.000127849 9 1 -0.000208159 0.000139089 0.000028618 10 6 -0.000300410 0.000002594 0.000122028 11 1 0.000057518 -0.000066681 -0.000017354 12 1 -0.000114736 0.000047642 -0.000023570 13 6 0.000223711 -0.000047297 -0.000104902 14 1 -0.000064786 0.000068305 -0.000060308 15 1 0.000017621 -0.000027973 -0.000005563 16 6 -0.000057266 -0.000114983 0.000127758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300417 RMS 0.000112253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000442628 RMS 0.000085154 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= -3.95D-05 DEPred=-2.63D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5648D-01 Trust test= 1.50D+00 RLast= 8.55D-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 0.09218 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 0.23476 0.29575 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38611 Eigenvalues --- 0.62983 0.65781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80513298D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04642 -1.04642 Iteration 1 RMS(Cart)= 0.05547879 RMS(Int)= 0.00120198 Iteration 2 RMS(Cart)= 0.00164890 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 8.17D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03433 R2 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R3 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R4 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R5 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R6 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R7 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R8 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R9 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03433 R10 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R11 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R13 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R14 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R15 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A2 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A3 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A4 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A5 1.92088 -0.00002 -0.00074 -0.00038 -0.00112 1.91975 A6 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A7 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A8 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A9 1.95480 0.00003 0.00403 -0.00044 0.00358 1.95839 A10 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A11 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A12 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A13 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A14 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A15 1.95480 0.00003 0.00403 -0.00044 0.00358 1.95839 A16 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A17 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A18 1.92088 -0.00002 -0.00074 -0.00038 -0.00112 1.91975 A19 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A20 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A21 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A22 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A23 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A24 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 D1 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D2 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 D3 -3.13987 0.00009 -0.00490 0.00684 0.00194 -3.13793 D4 0.00012 0.00007 0.00196 0.00344 0.00540 0.00553 D5 -3.11003 -0.00013 -0.01516 -0.03093 -0.04609 3.12707 D6 0.03310 -0.00011 -0.02175 -0.02767 -0.04941 -0.01631 D7 -1.05378 -0.00009 -0.01710 -0.02967 -0.04677 -1.10055 D8 2.08935 -0.00008 -0.02368 -0.02641 -0.05010 2.03926 D9 1.04198 -0.00011 -0.01836 -0.02933 -0.04769 0.99429 D10 -2.09807 -0.00009 -0.02494 -0.02607 -0.05101 -2.14909 D11 1.12623 -0.00001 -0.01854 -0.02270 -0.04125 1.08499 D12 -3.11522 -0.00002 -0.02039 -0.02248 -0.04287 3.12510 D13 -0.97885 -0.00004 -0.01808 -0.02383 -0.04191 -1.02076 D14 -0.91550 0.00000 -0.01670 -0.02292 -0.03962 -0.95513 D15 1.12623 -0.00001 -0.01854 -0.02270 -0.04125 1.08499 D16 -3.02059 -0.00003 -0.01623 -0.02405 -0.04028 -3.06087 D17 -3.02059 -0.00003 -0.01623 -0.02405 -0.04028 -3.06087 D18 -0.97885 -0.00004 -0.01808 -0.02383 -0.04191 -1.02076 D19 1.15752 -0.00006 -0.01577 -0.02518 -0.04094 1.11658 D20 1.04198 -0.00011 -0.01836 -0.02933 -0.04769 0.99429 D21 -2.09807 -0.00009 -0.02494 -0.02607 -0.05101 -2.14909 D22 -1.05378 -0.00009 -0.01710 -0.02967 -0.04677 -1.10055 D23 2.08935 -0.00008 -0.02368 -0.02641 -0.05010 2.03926 D24 -3.11003 -0.00013 -0.01516 -0.03093 -0.04609 3.12707 D25 0.03310 -0.00011 -0.02175 -0.02767 -0.04941 -0.01631 D26 -3.13987 0.00009 -0.00490 0.00684 0.00194 -3.13793 D27 0.00012 0.00007 0.00196 0.00344 0.00540 0.00553 D28 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D29 3.13946 0.00002 0.00389 -0.00011 0.00378 -3.13994 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158382 0.001800 NO RMS Displacement 0.055206 0.001200 NO Predicted change in Energy=-3.693601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.555514 0.211392 -1.321873 2 6 0 -2.125984 0.993203 0.510028 3 1 0 -2.670544 1.819360 0.094328 4 1 0 -2.104771 0.928248 1.582068 5 6 0 -0.733524 -1.074215 0.257118 6 1 0 -0.736304 -1.083071 1.341929 7 1 0 -1.212892 -1.990279 -0.078138 8 6 0 -1.514704 0.111301 -0.250794 9 1 0 1.556188 0.205318 1.322038 10 6 0 0.730049 -1.076376 -0.257969 11 1 0 1.206454 -1.994249 0.076561 12 1 0 0.732802 -1.084382 -1.342787 13 6 0 2.129183 0.986730 -0.509245 14 1 0 2.107763 0.922693 -1.581336 15 1 0 2.676410 1.810794 -0.092892 16 6 0 1.515056 0.106207 0.250880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.071841 0.000000 3 H 2.415467 1.073261 0.000000 4 H 3.041125 1.074215 1.824157 0.000000 5 C 2.195829 2.505419 3.485875 2.765081 0.000000 6 H 3.072878 2.633283 3.704308 2.444540 1.084851 7 H 2.551788 3.175034 4.082627 3.474123 1.086905 8 C 1.076519 1.315395 2.091062 2.091642 1.507868 9 H 4.083257 3.852078 4.688034 3.740704 2.830908 10 C 2.830908 3.609695 4.480339 3.929435 1.551569 11 H 3.801176 4.496432 5.438294 4.666022 2.154664 12 H 2.629802 3.990230 4.698913 4.545028 2.170233 13 C 3.852078 4.375546 4.908661 4.722646 3.609695 14 H 3.740704 4.722646 5.142380 5.268074 3.929435 15 H 4.688034 4.908661 5.350238 5.142380 4.480339 16 C 3.451524 3.756473 4.525334 3.943471 2.539596 6 7 8 9 10 6 H 0.000000 7 H 1.751215 0.000000 8 C 2.137569 2.130150 0.000000 9 H 2.629802 3.801176 3.451524 0.000000 10 C 2.170233 2.154664 2.539596 2.195829 0.000000 11 H 2.491126 2.424290 3.456184 2.551788 1.086905 12 H 3.060388 2.491126 2.770089 3.072878 1.084851 13 C 3.990230 4.496432 3.756473 2.071841 2.505419 14 H 4.545028 4.666022 3.943471 3.041125 2.765081 15 H 4.698913 5.438294 4.525334 2.415467 3.485875 16 C 2.770089 3.456184 3.071018 1.076519 1.507868 11 12 13 14 15 11 H 0.000000 12 H 1.751215 0.000000 13 C 3.175034 2.633283 0.000000 14 H 3.474123 2.444540 1.074215 0.000000 15 H 4.082627 3.704308 1.073261 1.824157 0.000000 16 C 2.130150 2.137569 1.315395 2.091642 2.091062 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.326593 1.551901 -0.207770 2 6 0 0.503284 2.129098 -0.989382 3 1 0 0.085630 2.673748 -1.814494 4 1 0 1.575408 2.110980 -0.924887 5 6 0 0.255358 0.732553 1.075882 6 1 0 1.340160 0.738556 1.084313 7 1 0 -0.080960 1.209438 1.992852 8 6 0 -0.255358 1.514127 -0.108169 9 1 0 1.326593 -1.551901 -0.207770 10 6 0 -0.255358 -0.732553 1.075882 11 1 0 0.080960 -1.209438 1.992852 12 1 0 -1.340160 -0.738556 1.084313 13 6 0 -0.503284 -2.129098 -0.989382 14 1 0 -1.575408 -2.110980 -0.924887 15 1 0 -0.085630 -2.673748 -1.814494 16 6 0 0.255358 -1.514127 -0.108169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224402 2.1935242 1.7868473 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7656015844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691659032 A.U. after 10 cycles Convg = 0.5558D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000111084 0.000087007 -0.000238357 2 6 -0.000081984 0.000240387 0.000003126 3 1 -0.000050395 -0.000027060 -0.000027029 4 1 -0.000013989 0.000020787 0.000289508 5 6 0.000288596 -0.000158233 0.000042447 6 1 0.000027478 0.000038641 0.000059515 7 1 -0.000167634 -0.000021172 0.000145938 8 6 0.000167757 -0.000180844 -0.000192104 9 1 -0.000110802 0.000087177 0.000238426 10 6 -0.000289106 -0.000157266 -0.000042572 11 1 0.000167565 -0.000021598 -0.000145955 12 1 -0.000027353 0.000038777 -0.000059485 13 6 0.000082760 0.000240124 -0.000002936 14 1 0.000014056 0.000020970 -0.000289492 15 1 0.000050307 -0.000027244 0.000027008 16 6 -0.000168340 -0.000180453 0.000191961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289508 RMS 0.000143353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000545122 RMS 0.000156583 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= -4.03D-05 DEPred=-3.69D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2694D-01 Trust test= 1.09D+00 RLast= 2.09D-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 --- 0.04284 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 0.24962 0.29944 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40105 Eigenvalues --- 0.62983 0.67096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.98769230D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14557 -0.37658 0.23101 Iteration 1 RMS(Cart)= 0.00839940 RMS(Int)= 0.00001877 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 5.92D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03433 0.00024 0.00011 0.00031 0.00041 2.03474 R2 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R3 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R4 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R5 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03433 0.00024 0.00011 0.00031 0.00041 2.03474 R10 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R11 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R12 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84985 R13 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R14 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R15 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 A1 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A3 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A4 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A5 1.91975 0.00018 0.00000 -0.00001 -0.00001 1.91975 A6 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A8 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A9 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A10 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A11 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A12 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A13 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A14 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A15 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A16 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A17 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A18 1.91975 0.00018 0.00000 -0.00001 -0.00001 1.91975 A19 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A20 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A21 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A22 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A23 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A24 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 D1 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D2 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D3 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D4 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D5 3.12707 -0.00009 -0.00336 -0.00885 -0.01222 3.11485 D6 -0.01631 -0.00005 -0.00239 -0.00985 -0.01224 -0.02855 D7 -1.10055 -0.00008 -0.00303 -0.00973 -0.01276 -1.11331 D8 2.03926 -0.00004 -0.00206 -0.01073 -0.01279 2.02646 D9 0.99429 0.00001 -0.00289 -0.00881 -0.01170 0.98260 D10 -2.14909 0.00004 -0.00192 -0.00981 -0.01173 -2.16081 D11 1.08499 0.00003 -0.00191 0.00817 0.00626 1.09125 D12 3.12510 0.00013 -0.00174 0.00869 0.00695 3.13205 D13 -1.02076 0.00007 -0.00211 0.00832 0.00621 -1.01455 D14 -0.95513 -0.00007 -0.00208 0.00766 0.00558 -0.94955 D15 1.08499 0.00003 -0.00191 0.00817 0.00626 1.09125 D16 -3.06087 -0.00003 -0.00228 0.00780 0.00552 -3.05535 D17 -3.06087 -0.00003 -0.00228 0.00780 0.00552 -3.05535 D18 -1.02076 0.00007 -0.00211 0.00832 0.00621 -1.01455 D19 1.11658 0.00001 -0.00248 0.00794 0.00546 1.12204 D20 0.99429 0.00001 -0.00289 -0.00881 -0.01170 0.98260 D21 -2.14909 0.00004 -0.00192 -0.00981 -0.01173 -2.16081 D22 -1.10055 -0.00008 -0.00303 -0.00973 -0.01276 -1.11331 D23 2.03926 -0.00004 -0.00206 -0.01073 -0.01279 2.02646 D24 3.12707 -0.00009 -0.00336 -0.00885 -0.01222 3.11485 D25 -0.01631 -0.00005 -0.00239 -0.00985 -0.01224 -0.02855 D26 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13837 D27 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D28 -0.00021 0.00007 0.00070 0.00114 0.00184 0.00164 D29 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027287 0.001800 NO RMS Displacement 0.008405 0.001200 NO Predicted change in Energy=-4.912199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.549938 0.215778 -1.319981 2 6 0 -2.133952 0.989854 0.511347 3 1 0 -2.680481 1.814300 0.094785 4 1 0 -2.119211 0.921630 1.583574 5 6 0 -0.732288 -1.071937 0.260113 6 1 0 -0.730976 -1.077246 1.345026 7 1 0 -1.213753 -1.988861 -0.069931 8 6 0 -1.514938 0.112448 -0.248784 9 1 0 1.550626 0.209724 1.320149 10 6 0 0.728820 -1.074092 -0.260962 11 1 0 1.207319 -1.992828 0.068355 12 1 0 0.727493 -1.078538 -1.345879 13 6 0 2.137141 0.983357 -0.510567 14 1 0 2.122181 0.916029 -1.582848 15 1 0 2.686331 1.805702 -0.093353 16 6 0 1.515293 0.107354 0.248871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072203 0.000000 3 H 2.415566 1.073280 0.000000 4 H 3.041863 1.074497 1.824384 0.000000 5 C 2.196237 2.505746 3.486138 2.765758 0.000000 6 H 3.073251 2.633679 3.704688 2.445323 1.084927 7 H 2.556576 3.171340 4.079517 3.467693 1.086962 8 C 1.076738 1.315607 2.091132 2.092238 1.508073 9 H 4.072324 3.852127 4.688118 3.747521 2.824540 10 C 2.824540 3.612728 4.482488 3.936560 1.551245 11 H 3.795773 4.500748 5.441499 4.675014 2.155664 12 H 2.619660 3.989411 4.696628 4.548197 2.170303 13 C 3.852127 4.391649 4.926094 4.744025 3.612728 14 H 3.747521 4.744025 5.165937 5.292983 3.936560 15 H 4.688118 4.926094 5.370116 5.165937 4.482488 16 C 3.445097 3.763601 4.532321 3.956526 2.538203 6 7 8 9 10 6 H 0.000000 7 H 1.751062 0.000000 8 C 2.137802 2.130305 0.000000 9 H 2.619660 3.795773 3.445097 0.000000 10 C 2.170303 2.155664 2.538203 2.196237 0.000000 11 H 2.495028 2.425021 3.455929 2.556576 1.086962 12 H 3.060736 2.495028 2.765964 3.073251 1.084927 13 C 3.989411 4.500748 3.763601 2.072203 2.505746 14 H 4.548197 4.675014 3.956526 3.041863 2.765758 15 H 4.696628 5.441499 4.532321 2.415566 3.486138 16 C 2.765964 3.455929 3.070828 1.076738 1.508073 11 12 13 14 15 11 H 0.000000 12 H 1.751062 0.000000 13 C 3.171340 2.633679 0.000000 14 H 3.467693 2.445323 1.074497 0.000000 15 H 4.079517 3.704688 1.073280 1.824384 0.000000 16 C 2.130305 2.137802 1.315607 2.092238 2.091132 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.328131 1.543381 -0.212151 2 6 0 0.499815 2.138184 -0.986007 3 1 0 0.080076 2.683864 -1.809404 4 1 0 1.572132 2.128924 -0.918231 5 6 0 0.256724 0.731903 1.073616 6 1 0 1.341632 0.736240 1.078493 7 1 0 -0.075454 1.210160 1.991448 8 6 0 -0.256724 1.513799 -0.109301 9 1 0 1.328131 -1.543381 -0.212151 10 6 0 -0.256724 -0.731903 1.073616 11 1 0 0.075454 -1.210160 1.991448 12 1 0 -1.341632 -0.736240 1.078493 13 6 0 -0.499815 -2.138184 -0.986007 14 1 0 -1.572132 -2.128924 -0.918231 15 1 0 -0.080076 -2.683864 -1.809404 16 6 0 0.256724 -1.513799 -0.109301 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477874 2.1837437 1.7825014 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7039055056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691665676 A.U. after 9 cycles Convg = 0.7883D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000070676 0.000028358 -0.000064801 2 6 -0.000118899 0.000006116 -0.000014072 3 1 0.000019728 0.000013356 -0.000007908 4 1 0.000048352 0.000042254 0.000073251 5 6 0.000179645 -0.000140200 -0.000091111 6 1 0.000035557 0.000024251 0.000001653 7 1 -0.000072437 0.000001410 0.000049427 8 6 0.000033752 0.000024161 -0.000008996 9 1 -0.000070584 0.000028535 0.000064824 10 6 -0.000180098 -0.000139690 0.000091000 11 1 0.000072441 0.000001215 -0.000049426 12 1 -0.000035478 0.000024367 -0.000001634 13 6 0.000118919 0.000005721 0.000014077 14 1 -0.000048216 0.000042468 -0.000073218 15 1 -0.000019684 0.000013414 0.000007918 16 6 -0.000033674 0.000024263 0.000009015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180098 RMS 0.000066480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266085 RMS 0.000072949 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= -6.64D-06 DEPred=-4.91D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3922D-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 0.03512 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16095 0.21306 0.21965 Eigenvalues --- 0.22000 0.22618 0.28736 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37790 Eigenvalues --- 0.62983 0.65037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.57157275D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13736 0.00470 -0.47906 0.33701 Iteration 1 RMS(Cart)= 0.00229459 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 2.08D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03474 0.00006 0.00026 -0.00010 0.00017 2.03491 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R4 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R5 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00006 0.00026 -0.00010 0.00017 2.03491 R10 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R11 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R12 2.84985 0.00007 -0.00001 0.00037 0.00036 2.85021 R13 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R14 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A3 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A4 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A7 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A9 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A10 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A11 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A12 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A13 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A14 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A15 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A16 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A17 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A18 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A19 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A20 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A21 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A22 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A23 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A24 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 D1 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D2 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D3 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D4 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D5 3.11485 -0.00006 -0.00334 -0.00056 -0.00391 3.11095 D6 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D7 -1.11331 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D8 2.02646 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D9 0.98260 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D10 -2.16081 0.00006 -0.00082 -0.00061 -0.00144 -2.16225 D11 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D12 3.13205 0.00007 0.00143 -0.00021 0.00123 3.13328 D13 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D14 -0.94955 -0.00004 0.00051 -0.00079 -0.00028 -0.94983 D15 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D16 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D17 -3.05535 -0.00004 0.00026 -0.00115 -0.00089 -3.05624 D18 -1.01455 0.00001 0.00072 -0.00086 -0.00014 -1.01469 D19 1.12204 -0.00004 0.00001 -0.00151 -0.00150 1.12054 D20 0.98260 0.00003 -0.00247 -0.00008 -0.00255 0.98004 D21 -2.16081 0.00006 -0.00082 -0.00061 -0.00144 -2.16225 D22 -1.11331 -0.00003 -0.00289 -0.00103 -0.00392 -1.11723 D23 2.02646 0.00000 -0.00125 -0.00155 -0.00280 2.02366 D24 3.11485 -0.00006 -0.00334 -0.00056 -0.00391 3.11095 D25 -0.02855 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D26 -3.13837 0.00007 0.00179 0.00009 0.00188 -3.13650 D27 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D28 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D29 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008500 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-1.339984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.545440 0.217424 -1.319617 2 6 0 -2.132557 0.989872 0.511522 3 1 0 -2.676956 1.815612 0.094702 4 1 0 -2.119068 0.921205 1.583835 5 6 0 -0.732028 -1.073210 0.260387 6 1 0 -0.730009 -1.077894 1.345307 7 1 0 -1.215168 -1.989587 -0.068768 8 6 0 -1.513072 0.112526 -0.248401 9 1 0 1.546134 0.211384 1.319787 10 6 0 0.728557 -1.075364 -0.261237 11 1 0 1.208732 -1.993558 0.067193 12 1 0 0.726523 -1.079183 -1.346160 13 6 0 2.135746 0.983380 -0.510741 14 1 0 2.122037 0.915605 -1.583108 15 1 0 2.682810 1.807025 -0.093269 16 6 0 1.513428 0.107439 0.248488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072306 0.000000 3 H 2.415540 1.073291 0.000000 4 H 3.042103 1.074594 1.824477 0.000000 5 C 2.196312 2.506164 3.486472 2.766421 0.000000 6 H 3.073206 2.634008 3.704995 2.445972 1.084932 7 H 2.558241 3.171044 4.079594 3.467109 1.086974 8 C 1.076826 1.315668 2.091135 2.092434 1.508266 9 H 4.065012 3.846050 4.680690 3.742629 2.821796 10 C 2.821796 3.612247 4.481289 3.936946 1.550937 11 H 3.794357 4.501388 5.441424 4.676569 2.156598 12 H 2.616049 3.988272 4.694634 4.547946 2.169885 13 C 3.846050 4.389018 4.921511 4.742843 3.612247 14 H 3.742629 4.742843 5.162886 5.293064 3.936946 15 H 4.680690 4.921511 5.363067 5.162886 4.481289 16 C 3.439146 3.760463 4.527783 3.954794 2.536956 6 7 8 9 10 6 H 0.000000 7 H 1.751049 0.000000 8 C 2.137801 2.130703 0.000000 9 H 2.616049 3.794357 3.439146 0.000000 10 C 2.169885 2.156598 2.536956 2.196312 0.000000 11 H 2.496143 2.427713 3.455923 2.558241 1.086974 12 H 3.060307 2.496143 2.764242 3.073206 1.084932 13 C 3.988272 4.501388 3.760463 2.072306 2.506164 14 H 4.547946 4.676569 3.954794 3.042103 2.766421 15 H 4.694634 5.441424 4.527783 2.415540 3.486472 16 C 2.764242 3.455923 3.067022 1.076826 1.508266 11 12 13 14 15 11 H 0.000000 12 H 1.751049 0.000000 13 C 3.171044 2.634008 0.000000 14 H 3.467109 2.445972 1.074594 0.000000 15 H 4.079594 3.704995 1.073291 1.824477 0.000000 16 C 2.130703 2.137801 1.315668 2.092434 2.091135 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.328203 1.538492 -0.214059 2 6 0 0.499360 2.136939 -0.986282 3 1 0 0.079212 2.680364 -1.810975 4 1 0 1.571758 2.129251 -0.918061 5 6 0 0.256782 0.731720 1.074634 6 1 0 1.341699 0.735673 1.078885 7 1 0 -0.074660 1.211558 1.991921 8 6 0 -0.256782 1.511860 -0.109637 9 1 0 1.328203 -1.538492 -0.214059 10 6 0 -0.256782 -0.731720 1.074634 11 1 0 0.074660 -1.211558 1.991921 12 1 0 -1.341699 -0.735673 1.078885 13 6 0 -0.499360 -2.136939 -0.986282 14 1 0 -1.571758 -2.129251 -0.918061 15 1 0 -0.079212 -2.680364 -1.810975 16 6 0 0.256782 -1.511860 -0.109637 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429834 2.1870224 1.7840740 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7375714393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles Convg = 0.6615D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000006338 -0.000008957 -0.000002340 2 6 0.000026312 0.000001779 0.000005305 3 1 -0.000004095 -0.000010637 -0.000000965 4 1 -0.000009132 -0.000002181 -0.000002188 5 6 0.000047306 -0.000021730 0.000010758 6 1 0.000002265 -0.000001858 0.000010897 7 1 0.000013966 0.000013034 -0.000010032 8 6 -0.000021317 0.000030450 -0.000009309 9 1 -0.000006367 -0.000008939 0.000002333 10 6 -0.000047376 -0.000021568 -0.000010775 11 1 -0.000013924 0.000013071 0.000010042 12 1 -0.000002271 -0.000001842 -0.000010899 13 6 -0.000026306 0.000001868 -0.000005304 14 1 0.000009125 -0.000002212 0.000002187 15 1 0.000004061 -0.000010651 0.000000957 16 6 0.000021415 0.000030373 0.000009333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047376 RMS 0.000015759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057339 RMS 0.000010062 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=-1.34D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4977D-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 0.00308 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37555 Eigenvalues --- 0.62983 0.65042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67363234D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88861 0.14271 -0.00115 -0.07210 0.04194 Iteration 1 RMS(Cart)= 0.00081630 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.91D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R4 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R11 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A3 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A4 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A5 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A6 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A11 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A12 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A13 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A14 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A15 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A16 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A17 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A18 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A19 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A20 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A21 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A22 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A23 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A24 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 D1 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D2 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D3 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D4 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D5 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D6 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D7 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D8 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D9 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D10 -2.16225 -0.00001 -0.00075 -0.00009 -0.00083 -2.16308 D11 1.09173 0.00000 -0.00036 -0.00046 -0.00081 1.09091 D12 3.13328 0.00000 -0.00039 -0.00037 -0.00076 3.13252 D13 -1.01469 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D14 -0.94983 -0.00001 -0.00032 -0.00054 -0.00086 -0.95069 D15 1.09173 0.00000 -0.00036 -0.00046 -0.00081 1.09091 D16 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D17 -3.05624 0.00000 -0.00029 -0.00042 -0.00072 -3.05695 D18 -1.01469 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D19 1.12054 0.00001 -0.00026 -0.00030 -0.00057 1.11997 D20 0.98004 -0.00001 -0.00078 0.00003 -0.00075 0.97929 D21 -2.16225 -0.00001 -0.00075 -0.00009 -0.00083 -2.16308 D22 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D23 2.02366 0.00001 -0.00065 0.00001 -0.00064 2.02302 D24 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D25 -0.03134 0.00000 -0.00069 -0.00005 -0.00074 -0.03208 D26 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D27 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D28 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D29 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-3.530727D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.544528 0.218425 -1.319335 2 6 0 -2.132977 0.989616 0.511946 3 1 0 -2.677413 1.815402 0.095287 4 1 0 -2.120326 0.920177 1.584217 5 6 0 -0.731975 -1.073100 0.260364 6 1 0 -0.730033 -1.078172 1.345297 7 1 0 -1.215139 -1.989291 -0.069216 8 6 0 -1.512850 0.112892 -0.248159 9 1 0 1.545224 0.212389 1.319505 10 6 0 0.728504 -1.075253 -0.261214 11 1 0 1.208704 -1.993262 0.067640 12 1 0 0.726547 -1.079461 -1.346151 13 6 0 2.136165 0.983122 -0.511166 14 1 0 2.123291 0.914573 -1.583492 15 1 0 2.683266 1.806814 -0.093855 16 6 0 1.513207 0.107806 0.248246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072341 0.000000 3 H 2.415557 1.073284 0.000000 4 H 3.042139 1.074592 1.824469 0.000000 5 C 2.196298 2.506171 3.486462 2.766452 0.000000 6 H 3.073244 2.634098 3.705076 2.446098 1.084947 7 H 2.558380 3.170814 4.079338 3.466729 1.086957 8 C 1.076828 1.315660 2.091101 2.092448 1.508290 9 H 4.063260 3.845179 4.679640 3.742632 2.821329 10 C 2.821329 3.612414 4.481434 3.937409 1.550822 11 H 3.794146 4.501311 5.441377 4.676598 2.156403 12 H 2.615914 3.988794 4.695201 4.548658 2.169842 13 C 3.845179 4.390031 4.922500 4.744714 3.612414 14 H 3.742632 4.744714 5.164935 5.295535 3.937409 15 H 4.679640 4.922500 5.364022 5.164935 4.481434 16 C 3.437920 3.760557 4.527756 3.955670 2.536834 6 7 8 9 10 6 H 0.000000 7 H 1.751089 0.000000 8 C 2.137882 2.130687 0.000000 9 H 2.615914 3.794146 3.437920 0.000000 10 C 2.169842 2.156403 2.536834 2.196298 0.000000 11 H 2.495695 2.427706 3.455788 2.558380 1.086957 12 H 3.060313 2.495695 2.764451 3.073244 1.084947 13 C 3.988794 4.501311 3.760557 2.072341 2.506171 14 H 4.548658 4.676598 3.955670 3.042139 2.766452 15 H 4.695201 5.441377 4.527756 2.415557 3.486462 16 C 2.764451 3.455788 3.066507 1.076828 1.508290 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 C 3.170814 2.634098 0.000000 14 H 3.466729 2.446098 1.074592 0.000000 15 H 4.079338 3.705076 1.073284 1.824469 0.000000 16 C 2.130687 2.137882 1.315660 2.092448 2.091101 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.328067 1.537452 -0.215014 2 6 0 0.499572 2.137410 -0.985977 3 1 0 0.079531 2.680832 -1.810717 4 1 0 1.571925 2.130663 -0.916983 5 6 0 0.256688 0.731692 1.074571 6 1 0 1.341617 0.735828 1.079212 7 1 0 -0.075226 1.211520 1.991673 8 6 0 -0.256688 1.511614 -0.109956 9 1 0 1.328067 -1.537452 -0.215014 10 6 0 -0.256688 -0.731692 1.074571 11 1 0 0.075226 -1.211520 1.991673 12 1 0 -1.341617 -0.735828 1.079212 13 6 0 -0.499572 -2.137410 -0.985977 14 1 0 -1.571925 -2.130663 -0.916983 15 1 0 -0.079531 -2.680832 -1.810717 16 6 0 0.256688 -1.511614 -0.109956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446553 2.1866111 1.7839113 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7382928067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles Convg = 0.4801D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000003527 -0.000002595 0.000001104 2 6 -0.000005297 -0.000006964 -0.000000099 3 1 0.000002854 0.000003105 0.000000006 4 1 0.000002290 0.000001712 -0.000001508 5 6 0.000009238 -0.000004941 -0.000002074 6 1 -0.000001431 0.000001253 -0.000002338 7 1 -0.000004066 0.000001337 -0.000000533 8 6 -0.000014583 0.000007106 0.000003066 9 1 -0.000003535 -0.000002583 -0.000001107 10 6 -0.000009254 -0.000004913 0.000002070 11 1 0.000004070 0.000001324 0.000000534 12 1 0.000001435 0.000001247 0.000002339 13 6 0.000005274 -0.000006981 0.000000094 14 1 -0.000002285 0.000001718 0.000001509 15 1 -0.000002844 0.000003114 -0.000000004 16 6 0.000014606 0.000007061 -0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014606 RMS 0.000004741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010275 RMS 0.000003233 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= -2.74D-08 DEPred=-3.53D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.36D-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 0.03734 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20608 0.21963 Eigenvalues --- 0.22000 0.22804 0.28652 0.31563 0.32102 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37728 Eigenvalues --- 0.62983 0.65013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60655923D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84565 0.15581 -0.00218 0.00470 -0.00398 Iteration 1 RMS(Cart)= 0.00009121 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.19D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R4 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A4 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A11 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A12 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A13 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A14 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A15 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A16 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A17 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A18 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A19 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A20 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A21 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A22 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A23 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A24 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 D1 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D2 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D3 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D4 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D5 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D8 2.02302 0.00000 -0.00010 0.00002 -0.00008 2.02294 D9 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D10 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D11 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D12 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D19 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D21 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D22 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D23 2.02302 0.00000 -0.00010 0.00002 -0.00008 2.02294 D24 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D27 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D28 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D29 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.405616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0768 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,8) 1.3157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0849 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.5083 -DE/DX = 0.0 ! ! R8 R(5,10) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,16) 1.0768 -DE/DX = 0.0 ! ! R10 R(10,11) 1.087 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(10,16) 1.5083 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3157 -DE/DX = 0.0 ! ! A1 A(3,2,4) 116.2993 -DE/DX = 0.0 ! ! A2 A(3,2,8) 121.8382 -DE/DX = 0.0 ! ! A3 A(4,2,8) 121.8623 -DE/DX = 0.0 ! ! A4 A(6,5,7) 107.4615 -DE/DX = 0.0 ! ! A5 A(6,5,8) 109.9836 -DE/DX = 0.0 ! ! A6 A(6,5,10) 109.5498 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.2943 -DE/DX = 0.0 ! ! A8 A(7,5,10) 108.389 -DE/DX = 0.0 ! ! A9 A(8,5,10) 112.0405 -DE/DX = 0.0 ! ! A10 A(1,8,2) 119.7048 -DE/DX = 0.0 ! ! A11 A(1,8,5) 115.3201 -DE/DX = 0.0 ! ! A12 A(2,8,5) 124.9751 -DE/DX = 0.0 ! ! A13 A(5,10,11) 108.389 -DE/DX = 0.0 ! ! A14 A(5,10,12) 109.5498 -DE/DX = 0.0 ! ! A15 A(5,10,16) 112.0405 -DE/DX = 0.0 ! ! A16 A(11,10,12) 107.4615 -DE/DX = 0.0 ! ! A17 A(11,10,16) 109.2943 -DE/DX = 0.0 ! ! A18 A(12,10,16) 109.9836 -DE/DX = 0.0 ! ! A19 A(14,13,15) 116.2993 -DE/DX = 0.0 ! ! A20 A(14,13,16) 121.8623 -DE/DX = 0.0 ! ! A21 A(15,13,16) 121.8382 -DE/DX = 0.0 ! ! A22 A(9,16,10) 115.3201 -DE/DX = 0.0 ! ! A23 A(9,16,13) 119.7048 -DE/DX = 0.0 ! ! A24 A(10,16,13) 124.9751 -DE/DX = 0.0 ! ! D1 D(3,2,8,1) 0.1143 -DE/DX = 0.0 ! ! D2 D(3,2,8,5) -179.8392 -DE/DX = 0.0 ! ! D3 D(4,2,8,1) -179.7198 -DE/DX = 0.0 ! ! D4 D(4,2,8,5) 0.3267 -DE/DX = 0.0 ! ! D5 D(6,5,8,1) 178.2065 -DE/DX = 0.0 ! ! D6 D(6,5,8,2) -1.8381 -DE/DX = 0.0 ! ! D7 D(7,5,8,1) -64.0447 -DE/DX = 0.0 ! ! D8 D(7,5,8,2) 115.9106 -DE/DX = 0.0 ! ! D9 D(10,5,8,1) 56.1091 -DE/DX = 0.0 ! ! D10 D(10,5,8,2) -123.9355 -DE/DX = 0.0 ! ! D11 D(6,5,10,11) 62.5047 -DE/DX = 0.0 ! ! D12 D(6,5,10,12) 179.4799 -DE/DX = 0.0 ! ! D13 D(6,5,10,16) -58.1753 -DE/DX = 0.0 ! ! D14 D(7,5,10,11) -54.4705 -DE/DX = 0.0 ! ! D15 D(7,5,10,12) 62.5047 -DE/DX = 0.0 ! ! D16 D(7,5,10,16) -175.1506 -DE/DX = 0.0 ! ! D17 D(8,5,10,11) -175.1506 -DE/DX = 0.0 ! ! D18 D(8,5,10,12) -58.1753 -DE/DX = 0.0 ! ! D19 D(8,5,10,16) 64.1694 -DE/DX = 0.0 ! ! D20 D(5,10,16,9) 56.1091 -DE/DX = 0.0 ! ! D21 D(5,10,16,13) -123.9355 -DE/DX = 0.0 ! ! D22 D(11,10,16,9) -64.0447 -DE/DX = 0.0 ! ! D23 D(11,10,16,13) 115.9106 -DE/DX = 0.0 ! ! D24 D(12,10,16,9) 178.2065 -DE/DX = 0.0 ! ! D25 D(12,10,16,13) -1.8381 -DE/DX = 0.0 ! ! D26 D(14,13,16,9) -179.7198 -DE/DX = 0.0 ! ! D27 D(14,13,16,10) 0.3267 -DE/DX = 0.0 ! ! D28 D(15,13,16,9) 0.1143 -DE/DX = 0.0 ! ! D29 D(15,13,16,10) -179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.544528 0.218425 -1.319335 2 6 0 -2.132977 0.989616 0.511946 3 1 0 -2.677413 1.815402 0.095287 4 1 0 -2.120326 0.920177 1.584217 5 6 0 -0.731975 -1.073100 0.260364 6 1 0 -0.730033 -1.078172 1.345297 7 1 0 -1.215139 -1.989291 -0.069216 8 6 0 -1.512850 0.112892 -0.248159 9 1 0 1.545224 0.212389 1.319505 10 6 0 0.728504 -1.075253 -0.261214 11 1 0 1.208704 -1.993262 0.067640 12 1 0 0.726547 -1.079461 -1.346151 13 6 0 2.136165 0.983122 -0.511166 14 1 0 2.123291 0.914573 -1.583492 15 1 0 2.683266 1.806814 -0.093855 16 6 0 1.513207 0.107806 0.248246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072341 0.000000 3 H 2.415557 1.073284 0.000000 4 H 3.042139 1.074592 1.824469 0.000000 5 C 2.196298 2.506171 3.486462 2.766452 0.000000 6 H 3.073244 2.634098 3.705076 2.446098 1.084947 7 H 2.558380 3.170814 4.079338 3.466729 1.086957 8 C 1.076828 1.315660 2.091101 2.092448 1.508290 9 H 4.063260 3.845179 4.679640 3.742632 2.821329 10 C 2.821329 3.612414 4.481434 3.937409 1.550822 11 H 3.794146 4.501311 5.441377 4.676598 2.156403 12 H 2.615914 3.988794 4.695201 4.548658 2.169842 13 C 3.845179 4.390031 4.922500 4.744714 3.612414 14 H 3.742632 4.744714 5.164935 5.295535 3.937409 15 H 4.679640 4.922500 5.364022 5.164935 4.481434 16 C 3.437920 3.760557 4.527756 3.955670 2.536834 6 7 8 9 10 6 H 0.000000 7 H 1.751089 0.000000 8 C 2.137882 2.130687 0.000000 9 H 2.615914 3.794146 3.437920 0.000000 10 C 2.169842 2.156403 2.536834 2.196298 0.000000 11 H 2.495695 2.427706 3.455788 2.558380 1.086957 12 H 3.060313 2.495695 2.764451 3.073244 1.084947 13 C 3.988794 4.501311 3.760557 2.072341 2.506171 14 H 4.548658 4.676598 3.955670 3.042139 2.766452 15 H 4.695201 5.441377 4.527756 2.415557 3.486462 16 C 2.764451 3.455788 3.066507 1.076828 1.508290 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 C 3.170814 2.634098 0.000000 14 H 3.466729 2.446098 1.074592 0.000000 15 H 4.079338 3.705076 1.073284 1.824469 0.000000 16 C 2.130687 2.137882 1.315660 2.092448 2.091101 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.328067 1.537452 -0.215014 2 6 0 0.499572 2.137410 -0.985977 3 1 0 0.079531 2.680832 -1.810717 4 1 0 1.571925 2.130663 -0.916983 5 6 0 0.256688 0.731692 1.074571 6 1 0 1.341617 0.735828 1.079212 7 1 0 -0.075226 1.211520 1.991673 8 6 0 -0.256688 1.511614 -0.109956 9 1 0 1.328067 -1.537452 -0.215014 10 6 0 -0.256688 -0.731692 1.074571 11 1 0 0.075226 -1.211520 1.991673 12 1 0 -1.341617 -0.735828 1.079212 13 6 0 -0.499572 -2.137410 -0.985977 14 1 0 -1.571925 -2.130663 -0.916983 15 1 0 -0.079531 -2.680832 -1.810717 16 6 0 0.256688 -1.511614 -0.109956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446553 2.1866111 1.7839113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 H 0.461019 -0.040205 -0.002165 0.002328 -0.041260 0.002267 2 C -0.040205 5.187656 0.396374 0.399978 -0.078349 0.001954 3 H -0.002165 0.396374 0.467188 -0.021818 0.002631 0.000056 4 H 0.002328 0.399978 -0.021818 0.472004 -0.001964 0.002358 5 C -0.041260 -0.078349 0.002631 -0.001964 5.458653 0.391223 6 H 0.002267 0.001954 0.000056 0.002358 0.391223 0.501007 7 H -0.000154 0.000533 -0.000064 0.000080 0.387702 -0.023223 8 C 0.398152 0.549010 -0.051146 -0.055068 0.267077 -0.050528 9 H 0.000019 0.000060 0.000001 0.000028 -0.000404 0.001946 10 C -0.000404 0.000848 -0.000071 0.000001 0.248416 -0.041200 11 H -0.000024 -0.000049 0.000001 0.000000 -0.045026 -0.001294 12 H 0.001946 0.000080 0.000001 0.000004 -0.041200 0.002908 13 C 0.000060 -0.000064 0.000004 0.000000 0.000848 0.000080 14 H 0.000028 0.000000 0.000000 0.000000 0.000001 0.000004 15 H 0.000001 0.000004 0.000000 0.000000 -0.000071 0.000001 16 C 0.000186 0.000696 0.000006 0.000027 -0.090307 -0.001258 7 8 9 10 11 12 1 H -0.000154 0.398152 0.000019 -0.000404 -0.000024 0.001946 2 C 0.000533 0.549010 0.000060 0.000848 -0.000049 0.000080 3 H -0.000064 -0.051146 0.000001 -0.000071 0.000001 0.000001 4 H 0.000080 -0.055068 0.000028 0.000001 0.000000 0.000004 5 C 0.387702 0.267077 -0.000404 0.248416 -0.045026 -0.041200 6 H -0.023223 -0.050528 0.001946 -0.041200 -0.001294 0.002908 7 H 0.503809 -0.048812 -0.000024 -0.045026 -0.001409 -0.001294 8 C -0.048812 5.266748 0.000186 -0.090307 0.003923 -0.001258 9 H -0.000024 0.000186 0.461019 -0.041260 -0.000154 0.002267 10 C -0.045026 -0.090307 -0.041260 5.458653 0.387702 0.391223 11 H -0.001409 0.003923 -0.000154 0.387702 0.503809 -0.023223 12 H -0.001294 -0.001258 0.002267 0.391223 -0.023223 0.501007 13 C -0.000049 0.000696 -0.040205 -0.078349 0.000533 0.001954 14 H 0.000000 0.000027 0.002328 -0.001964 0.000080 0.002358 15 H 0.000001 0.000006 -0.002165 0.002631 -0.000064 0.000056 16 C 0.003923 0.001762 0.398152 0.267077 -0.048812 -0.050528 13 14 15 16 1 H 0.000060 0.000028 0.000001 0.000186 2 C -0.000064 0.000000 0.000004 0.000696 3 H 0.000004 0.000000 0.000000 0.000006 4 H 0.000000 0.000000 0.000000 0.000027 5 C 0.000848 0.000001 -0.000071 -0.090307 6 H 0.000080 0.000004 0.000001 -0.001258 7 H -0.000049 0.000000 0.000001 0.003923 8 C 0.000696 0.000027 0.000006 0.001762 9 H -0.040205 0.002328 -0.002165 0.398152 10 C -0.078349 -0.001964 0.002631 0.267077 11 H 0.000533 0.000080 -0.000064 -0.048812 12 H 0.001954 0.002358 0.000056 -0.050528 13 C 5.187656 0.399978 0.396374 0.549010 14 H 0.399978 0.472004 -0.021818 -0.055068 15 H 0.396374 -0.021818 0.467188 -0.051146 16 C 0.549010 -0.055068 -0.051146 5.266748 Mulliken atomic charges: 1 1 H 0.218208 2 C -0.418525 3 H 0.209003 4 H 0.202042 5 C -0.457970 6 H 0.213698 7 H 0.224008 8 C -0.190465 9 H 0.218208 10 C -0.457970 11 H 0.224008 12 H 0.213698 13 C -0.418525 14 H 0.202042 15 H 0.209003 16 C -0.190465 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.007480 5 C -0.020263 8 C 0.027743 10 C -0.020263 13 C -0.007480 16 C 0.027743 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8251 ZZZZ= -250.2975 XXXY= -34.7291 XXXZ= 0.0000 YYYX= -40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1782 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382928067D+02 E-N=-9.757276656913D+02 KE= 2.312793205064D+02 Symmetry A KE= 1.166988397601D+02 Symmetry B KE= 1.145804807463D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|CMA209|01-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||irc_lastpoint_min||0,1|H,-1.5445279928,0.2184 253956,-1.3193346638|C,-2.1329770582,0.9896157026,0.5119459243|H,-2.67 74130288,1.815401782,0.0952874076|H,-2.1203257439,0.9201765356,1.58421 74502|C,-0.7319752204,-1.0730998393,0.2603637608|H,-0.7300326104,-1.07 8172412,1.3452968442|H,-1.2151386924,-1.9892913696,-0.0692157744|C,-1. 5128502207,0.1128919708,-0.2481590895|H,1.5452244995,0.2123888215,1.31 95049823|C,0.7285041227,-1.0752534499,-0.2612137655|H,1.2087037621,-1. 9932621291,0.0676401568|H,0.7265465167,-1.0794613159,-1.3461505203|C,2 .1361651159,0.9831220602,-0.511165618|H,2.1232908295,0.914572546,-1.58 34917325|H,2.6832664325,1.8068144353,-0.0938545648|C,1.5132072063,0.10 78058706,0.2482462856||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6916 67|RMSD=4.801e-009|RMSF=4.741e-006|Dipole=-0.0002419,-0.149726,-0.0000 592|Quadrupole=-2.2058576,0.3270775,1.8787801,0.004037,0.1413023,-0.00 08422|PG=C02 [X(C6H10)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 15:23:27 2013.