Entering Link 1 = C:\G09W\l1.exe PID= 3412. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Chair\KM_CH_IRC_OP.chk --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.06616 -1.02305 -0.45498 H -1.98689 -1.0282 -1.52699 H -2.61336 -1.83469 -0.01467 C -1.51903 -0.07686 0.27768 H -1.61521 -0.10932 1.35024 C -0.73075 1.08962 -0.26239 H -1.20681 2.0177 0.04272 H -0.72589 1.06609 -1.34701 C 2.06654 -1.02229 0.45496 H 1.98727 -1.02748 1.52698 H 2.61404 -1.83372 0.01465 C 1.51906 -0.0763 -0.27768 H 1.61525 -0.10871 -1.35025 C 0.73035 1.08989 0.2624 H 1.20606 2.01814 -0.04269 H 0.7255 1.06635 1.34702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0774 estimate D2E/DX2 ! ! R5 R(4,6) 1.5079 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.075 estimate D2E/DX2 ! ! R10 R(9,11) 1.0733 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.0774 estimate D2E/DX2 ! ! R13 R(12,14) 1.5079 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8742 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8254 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7052 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0449 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2484 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.3343 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.0988 estimate D2E/DX2 ! ! A9 A(4,6,14) 111.7807 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.4946 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4956 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8742 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8254 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.7052 estimate D2E/DX2 ! ! A17 A(9,12,14) 125.0449 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2484 estimate D2E/DX2 ! ! A19 A(6,14,12) 111.7807 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.4946 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4956 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.3343 estimate D2E/DX2 ! ! A23 A(12,14,16) 110.0988 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5276 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.6329 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1017 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1323 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.6634 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 121.023 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 3.102 estimate D2E/DX2 ! ! D7 D(1,4,6,14) -118.8301 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -59.4272 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -177.3482 estimate D2E/DX2 ! ! D10 D(5,4,6,14) 60.7197 estimate D2E/DX2 ! ! D11 D(4,6,14,12) 67.1937 estimate D2E/DX2 ! ! D12 D(4,6,14,15) -172.1688 estimate D2E/DX2 ! ! D13 D(4,6,14,16) -55.0845 estimate D2E/DX2 ! ! D14 D(7,6,14,12) -172.1688 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -51.5313 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 65.553 estimate D2E/DX2 ! ! D17 D(8,6,14,12) -55.0845 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 65.553 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -177.3627 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.6329 estimate D2E/DX2 ! ! D21 D(10,9,12,14) -0.1017 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.1323 estimate D2E/DX2 ! ! D23 D(11,9,12,14) 179.6634 estimate D2E/DX2 ! ! D24 D(9,12,14,6) -118.8301 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 121.023 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 3.102 estimate D2E/DX2 ! ! D27 D(13,12,14,6) 60.7197 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -59.4272 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -177.3482 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066163 -1.023049 -0.454975 2 1 0 -1.986889 -1.028196 -1.526994 3 1 0 -2.613357 -1.834688 -0.014674 4 6 0 -1.519029 -0.076863 0.277676 5 1 0 -1.615207 -0.109323 1.350244 6 6 0 -0.730754 1.089621 -0.262392 7 1 0 -1.206809 2.017696 0.042715 8 1 0 -0.725889 1.066093 -1.347012 9 6 0 2.066540 -1.022291 0.454964 10 1 0 1.987269 -1.027480 1.526982 11 1 0 2.614035 -1.833723 0.014653 12 6 0 1.519057 -0.076299 -0.277677 13 1 0 1.615247 -0.108711 -1.350245 14 6 0 0.730351 1.089888 0.262404 15 1 0 1.206064 2.018143 -0.042692 16 1 0 0.725495 1.066346 1.347025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 H 2.072938 3.043185 2.415821 1.077360 0.000000 6 C 2.506747 2.768076 3.486709 1.507891 2.195522 7 H 3.198799 3.514253 4.101529 2.130697 2.529947 8 H 2.637533 2.451237 3.708395 2.138933 3.073708 9 C 4.231693 4.512037 4.773049 3.712354 3.897473 10 H 4.512037 5.012056 4.918745 3.841687 3.721838 11 H 4.773049 4.918745 5.227475 4.498661 4.758555 12 C 3.712354 3.841687 4.498661 3.088428 3.531972 13 H 3.897473 3.721838 4.758555 3.531972 4.210519 14 C 3.577656 3.882218 4.450877 2.534019 2.850113 15 H 4.486233 4.655994 5.425225 3.452219 3.798151 16 H 3.925064 4.472596 4.627975 2.736480 2.619369 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 3.577656 4.486233 3.925064 0.000000 10 H 3.882218 4.655994 4.472596 1.074958 0.000000 11 H 4.450877 5.425225 4.627975 1.073334 1.824830 12 C 2.534019 3.452219 2.736480 1.315827 2.093027 13 H 2.850113 3.798151 2.619369 2.072938 3.043185 14 C 1.552494 2.159093 2.170581 2.506747 2.768076 15 H 2.159093 2.414384 2.517954 3.198799 3.514253 16 H 2.170581 2.517954 3.060123 2.637533 2.451237 11 12 13 14 15 11 H 0.000000 12 C 2.091165 0.000000 13 H 2.415821 1.077360 0.000000 14 C 3.486709 1.507891 2.195522 0.000000 15 H 4.101529 2.130697 2.529947 1.086758 0.000000 16 H 3.708395 2.138933 3.073708 1.084887 1.751621 16 16 H 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 6 0 0.468993 2.063214 -1.025109 2 1 0 1.540449 1.976662 -1.030277 3 1 0 0.032415 2.613536 -1.836644 4 6 0 -0.267353 1.520894 -0.079020 5 1 0 -1.339243 1.624360 -0.111456 6 6 0 0.267353 0.728754 1.087315 7 1 0 -0.034509 1.206699 2.015481 8 1 0 1.351916 0.716527 1.063780 9 6 0 -0.468993 -2.063214 -1.025109 10 1 0 -1.540449 -1.976662 -1.030277 11 1 0 -0.032415 -2.613536 -1.836644 12 6 0 0.267353 -1.520894 -0.079020 13 1 0 1.339243 -1.624360 -0.111456 14 6 0 -0.267353 -0.728754 1.087315 15 1 0 0.034509 -1.206699 2.015481 16 1 0 -1.351916 -0.716527 1.063780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5324995 2.2749066 1.8234221 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 219.2359838852 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) = -231.691578671 A.U. after 11 cycles Convg = 0.4442D-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 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27662 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185861 0.399826 0.396277 0.548311 -0.040426 -0.078620 2 H 0.399826 0.471515 -0.021811 -0.054759 0.002328 -0.002003 3 H 0.396277 -0.021811 0.467700 -0.051179 -0.002170 0.002621 4 C 0.548311 -0.054759 -0.051179 5.267898 0.398272 0.268846 5 H -0.040426 0.002328 -0.002170 0.398272 0.462424 -0.041344 6 C -0.078620 -0.002003 0.002621 0.268846 -0.041344 5.459647 7 H 0.000915 0.000067 -0.000063 -0.048454 -0.000442 0.387635 8 H 0.001886 0.002350 0.000054 -0.049949 0.002264 0.391173 9 C -0.000011 0.000002 0.000009 0.000819 0.000025 0.000742 10 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 11 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 12 C 0.000819 0.000060 0.000007 0.001074 0.000144 -0.091709 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000211 14 C 0.000742 -0.000006 -0.000071 -0.091709 -0.000211 0.246643 15 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044728 16 H 0.000118 0.000006 0.000000 -0.001502 0.001932 -0.041275 7 8 9 10 11 12 1 C 0.000915 0.001886 -0.000011 0.000002 0.000009 0.000819 2 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 3 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 4 C -0.048454 -0.049949 0.000819 0.000060 0.000007 0.001074 5 H -0.000442 0.002264 0.000025 0.000032 0.000000 0.000144 6 C 0.387635 0.391173 0.000742 -0.000006 -0.000071 -0.091709 7 H 0.504489 -0.023300 -0.000048 0.000000 0.000001 0.003914 8 H -0.023300 0.500305 0.000118 0.000006 0.000000 -0.001502 9 C -0.000048 0.000118 5.185861 0.399826 0.396277 0.548311 10 H 0.000000 0.000006 0.399826 0.471515 -0.021811 -0.054759 11 H 0.000001 0.000000 0.396277 -0.021811 0.467700 -0.051179 12 C 0.003914 -0.001502 0.548311 -0.054759 -0.051179 5.267898 13 H -0.000032 0.001932 -0.040426 0.002328 -0.002170 0.398272 14 C -0.044728 -0.041275 -0.078620 -0.002003 0.002621 0.268846 15 H -0.001539 -0.000989 0.000915 0.000067 -0.000063 -0.048454 16 H -0.000989 0.002894 0.001886 0.002350 0.000054 -0.049949 13 14 15 16 1 C 0.000025 0.000742 -0.000048 0.000118 2 H 0.000032 -0.000006 0.000000 0.000006 3 H 0.000000 -0.000071 0.000001 0.000000 4 C 0.000144 -0.091709 0.003914 -0.001502 5 H 0.000013 -0.000211 -0.000032 0.001932 6 C -0.000211 0.246643 -0.044728 -0.041275 7 H -0.000032 -0.044728 -0.001539 -0.000989 8 H 0.001932 -0.041275 -0.000989 0.002894 9 C -0.040426 -0.078620 0.000915 0.001886 10 H 0.002328 -0.002003 0.000067 0.002350 11 H -0.002170 0.002621 -0.000063 0.000054 12 C 0.398272 0.268846 -0.048454 -0.049949 13 H 0.462424 -0.041344 -0.000442 0.002264 14 C -0.041344 5.459647 0.387635 0.391173 15 H -0.000442 0.387635 0.504489 -0.023300 16 H 0.002264 0.391173 -0.023300 0.500305 Mulliken atomic charges: 1 1 C -0.415685 2 H 0.202393 3 H 0.208624 4 C -0.191792 5 H 0.217191 6 C -0.457339 7 H 0.222573 8 H 0.214034 9 C -0.415685 10 H 0.202393 11 H 0.208624 12 C -0.191792 13 H 0.217191 14 C -0.457339 15 H 0.222573 16 H 0.214034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004668 4 C 0.025399 6 C -0.020731 9 C -0.004668 12 C 0.025399 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.6888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3294 YY= -41.9395 ZZ= -38.1958 XY= -0.6276 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4922 YY= -3.1180 ZZ= 0.6258 XY= -0.6276 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8836 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0917 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5655 XYZ= -0.9781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6312 YYYY= -679.0862 ZZZZ= -258.8090 XXXY= -30.4120 XXXZ= 0.0000 YYYX= -40.2523 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8839 XXZZ= -63.1815 YYZZ= -131.5660 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9942 N-N= 2.192359838852D+02 E-N=-9.767332687909D+02 KE= 2.312753286733D+02 Symmetry A KE= 1.166859093072D+02 Symmetry B KE= 1.145894193662D+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 6 -0.000027862 0.000378215 -0.000027527 2 1 -0.000039726 0.000076289 0.000340067 3 1 -0.000012395 0.000007916 -0.000029097 4 6 -0.000154534 -0.000370412 -0.000099161 5 1 0.000028361 -0.000063992 -0.000328645 6 6 -0.000016929 0.000000179 0.000031440 7 1 0.000015131 -0.000029928 0.000000431 8 1 -0.000009141 0.000001693 0.000039895 9 6 0.000027722 0.000378225 0.000027531 10 1 0.000039698 0.000076307 -0.000340066 11 1 0.000012392 0.000007920 0.000029097 12 6 0.000154671 -0.000370356 0.000099157 13 1 -0.000028338 -0.000064006 0.000328645 14 6 0.000016929 0.000000185 -0.000031440 15 1 -0.000015120 -0.000029933 -0.000000431 16 1 0.000009140 0.000001697 -0.000039895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378225 RMS 0.000152287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000773070 RMS 0.000213932 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 --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23839380D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02652856 RMS(Int)= 0.00022631 Iteration 2 RMS(Cart)= 0.00033142 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 8.81D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R5 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R10 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A3 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A4 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A5 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00035 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A15 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A16 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A17 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.89359 -0.00035 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -3.13518 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D2 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00010 D3 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00054 D4 3.13572 0.00007 0.00000 0.00373 0.00373 3.13945 D5 2.11225 -0.00022 0.00000 -0.02269 -0.02269 2.08956 D6 0.05414 -0.00006 0.00000 -0.02083 -0.02083 0.03331 D7 -2.07398 -0.00027 0.00000 -0.02389 -0.02389 -2.09787 D8 -1.03720 -0.00011 0.00000 -0.01638 -0.01638 -1.05358 D9 -3.09531 0.00005 0.00000 -0.01452 -0.01452 -3.10983 D10 1.05976 -0.00016 0.00000 -0.01758 -0.01758 1.04218 D11 1.17275 -0.00001 0.00000 -0.01511 -0.01510 1.15765 D12 -3.00491 0.00003 0.00000 -0.01555 -0.01555 -3.02046 D13 -0.96141 -0.00009 0.00000 -0.01732 -0.01732 -0.97872 D14 -3.00491 0.00003 0.00000 -0.01555 -0.01555 -3.02046 D15 -0.89939 0.00006 0.00000 -0.01599 -0.01599 -0.91538 D16 1.14412 -0.00006 0.00000 -0.01776 -0.01776 1.12636 D17 -0.96141 -0.00009 0.00000 -0.01732 -0.01732 -0.97872 D18 1.14412 -0.00006 0.00000 -0.01776 -0.01776 1.12636 D19 -3.09556 -0.00018 0.00000 -0.01952 -0.01953 -3.11509 D20 -3.13518 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D21 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00010 D22 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00054 D23 3.13572 0.00007 0.00000 0.00373 0.00373 3.13945 D24 -2.07398 -0.00027 0.00000 -0.02389 -0.02389 -2.09787 D25 2.11225 -0.00022 0.00000 -0.02269 -0.02269 2.08956 D26 0.05414 -0.00006 0.00000 -0.02083 -0.02083 0.03331 D27 1.05976 -0.00016 0.00000 -0.01758 -0.01758 1.04218 D28 -1.03720 -0.00011 0.00000 -0.01638 -0.01638 -1.05358 D29 -3.09531 0.00005 0.00000 -0.01452 -0.01452 -3.10983 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082613 0.001800 NO RMS Displacement 0.026466 0.001200 NO Predicted change in Energy=-2.638931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090106 -1.012570 -0.468531 2 1 0 -2.030606 -0.996354 -1.541223 3 1 0 -2.638743 -1.826750 -0.034807 4 6 0 -1.519922 -0.087059 0.272219 5 1 0 -1.600183 -0.138029 1.344896 6 6 0 -0.731965 1.083473 -0.259653 7 1 0 -1.207103 2.008631 0.055410 8 1 0 -0.731998 1.069932 -1.344396 9 6 0 2.090479 -1.011803 0.468519 10 1 0 2.030973 -0.995622 1.541211 11 1 0 2.639418 -1.825776 0.034785 12 6 0 1.519954 -0.086494 -0.272220 13 1 0 1.600234 -0.137422 -1.344898 14 6 0 0.731564 1.083740 0.259666 15 1 0 1.206361 2.009077 -0.055387 16 1 0 0.731602 1.070187 1.344408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.073317 1.824467 0.000000 4 C 1.315443 2.091934 2.091064 0.000000 5 H 2.072043 3.041656 2.415360 1.076883 0.000000 6 C 2.506307 2.766689 3.486511 1.507949 2.195552 7 H 3.190903 3.501047 4.094860 2.129971 2.534844 8 H 2.635984 2.448400 3.706949 2.138433 3.073306 9 C 4.284315 4.585046 4.825248 3.732116 3.892622 10 H 4.585046 5.098806 4.998086 3.878749 3.736215 11 H 4.825248 4.998086 5.278620 4.514379 4.747535 12 C 3.732116 3.878749 4.514379 3.088246 3.514680 13 H 3.892622 3.736215 4.747535 3.514680 4.180629 14 C 3.589792 3.898663 4.462806 2.537739 2.847365 15 H 4.490850 4.660287 5.431282 3.454524 3.800993 16 H 3.947995 4.497472 4.653354 2.749213 2.626216 6 7 8 9 10 6 C 0.000000 7 H 1.086710 0.000000 8 H 1.084827 1.751096 0.000000 9 C 3.589792 4.490850 3.947995 0.000000 10 H 3.898663 4.660287 4.497472 1.074463 0.000000 11 H 4.462806 5.431282 4.653354 1.073317 1.824467 12 C 2.537739 3.454524 2.749213 1.315443 2.091934 13 H 2.847365 3.800993 2.626216 2.072043 3.041656 14 C 1.552936 2.157678 2.171455 2.506307 2.766689 15 H 2.157678 2.416006 2.510134 3.190903 3.501047 16 H 2.171455 2.510134 3.061339 2.635984 2.448400 11 12 13 14 15 11 H 0.000000 12 C 2.091064 0.000000 13 H 2.415360 1.076883 0.000000 14 C 3.486511 1.507949 2.195552 0.000000 15 H 4.094860 2.129971 2.534844 1.086710 0.000000 16 H 3.706949 2.138433 3.073306 1.084827 1.751096 16 16 H 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 6 0 0.145446 2.137214 -1.013352 2 1 0 1.214723 2.241407 -0.997153 3 1 0 -0.366639 2.613720 -1.827428 4 6 0 -0.500026 1.460921 -0.087942 5 1 0 -1.572444 1.377256 -0.138891 6 6 0 0.145446 0.762724 1.082441 7 1 0 -0.238129 1.184300 2.007689 8 1 0 1.217586 0.927595 1.068894 9 6 0 -0.145446 -2.137214 -1.013352 10 1 0 -1.214723 -2.241407 -0.997153 11 1 0 0.366639 -2.613720 -1.827428 12 6 0 0.500026 -1.460921 -0.087942 13 1 0 1.572444 -1.377256 -0.138891 14 6 0 -0.145446 -0.762724 1.082441 15 1 0 0.238129 -1.184300 2.007689 16 1 0 -1.217586 -0.927595 1.068894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5981691 2.2417641 1.8083659 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 219.0093072936 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) = -231.691618388 A.U. after 12 cycles Convg = 0.5040D-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 6 -0.000224889 0.000047225 -0.000103821 2 1 0.000064758 -0.000068292 -0.000060678 3 1 -0.000017746 0.000027956 -0.000005489 4 6 0.000057846 0.000115136 0.000127473 5 1 0.000209063 -0.000139055 0.000027490 6 6 0.000301923 -0.000002108 0.000120727 7 1 -0.000057870 0.000066760 -0.000017026 8 1 0.000114941 -0.000047541 -0.000024287 9 6 0.000224871 0.000047307 0.000103821 10 1 -0.000064733 -0.000068316 0.000060677 11 1 0.000017736 0.000027963 0.000005490 12 6 -0.000057889 0.000115116 -0.000127472 13 1 -0.000209011 -0.000139132 -0.000027491 14 6 -0.000301922 -0.000002218 -0.000120727 15 1 0.000057845 0.000066781 0.000017027 16 1 -0.000114923 -0.000047584 0.000024287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301923 RMS 0.000112508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443764 RMS 0.000085350 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5706D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29579 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82717526D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04814 -1.04814 Iteration 1 RMS(Cart)= 0.05569944 RMS(Int)= 0.00121148 Iteration 2 RMS(Cart)= 0.00166196 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 ClnCor: largest displacement from symmetrization is 3.11D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R2 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R4 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R5 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R6 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R10 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R12 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R13 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R14 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A2 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A3 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A4 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A5 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A14 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A15 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A16 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A17 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D2 0.00010 0.00007 0.00197 0.00345 0.00542 0.00553 D3 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D4 3.13945 0.00002 0.00391 -0.00011 0.00380 -3.13994 D5 2.08956 -0.00008 -0.02378 -0.02651 -0.05029 2.03928 D6 0.03331 -0.00011 -0.02183 -0.02777 -0.04960 -0.01629 D7 -2.09787 -0.00009 -0.02504 -0.02617 -0.05121 -2.14907 D8 -1.05358 -0.00010 -0.01716 -0.02978 -0.04694 -1.10052 D9 -3.10983 -0.00013 -0.01522 -0.03104 -0.04626 3.12710 D10 1.04218 -0.00011 -0.01843 -0.02944 -0.04786 0.99431 D11 1.15765 -0.00006 -0.01583 -0.02529 -0.04111 1.11654 D12 -3.02046 -0.00003 -0.01630 -0.02415 -0.04045 -3.06091 D13 -0.97872 -0.00004 -0.01815 -0.02393 -0.04208 -1.02080 D14 -3.02046 -0.00003 -0.01630 -0.02415 -0.04045 -3.06091 D15 -0.91538 0.00000 -0.01676 -0.02302 -0.03979 -0.95517 D16 1.12636 -0.00001 -0.01861 -0.02280 -0.04142 1.08494 D17 -0.97872 -0.00004 -0.01815 -0.02393 -0.04208 -1.02080 D18 1.12636 -0.00001 -0.01861 -0.02280 -0.04142 1.08494 D19 -3.11509 -0.00002 -0.02047 -0.02258 -0.04305 3.12505 D20 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D21 0.00010 0.00007 0.00197 0.00345 0.00542 0.00553 D22 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D23 3.13945 0.00002 0.00391 -0.00011 0.00380 -3.13994 D24 -2.09787 -0.00009 -0.02504 -0.02617 -0.05121 -2.14907 D25 2.08956 -0.00008 -0.02378 -0.02651 -0.05029 2.03928 D26 0.03331 -0.00011 -0.02183 -0.02777 -0.04960 -0.01629 D27 1.04218 -0.00011 -0.01843 -0.02944 -0.04786 0.99431 D28 -1.05358 -0.00010 -0.01716 -0.02978 -0.04694 -1.10052 D29 -3.10983 -0.00013 -0.01522 -0.03104 -0.04626 3.12710 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159120 0.001800 NO RMS Displacement 0.055425 0.001200 NO Predicted change in Energy=-3.717988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130191 -0.990365 -0.497898 2 1 0 -2.114808 -0.925842 -1.570063 3 1 0 -2.673626 -1.815587 -0.078881 4 6 0 -1.513457 -0.109056 0.259199 5 1 0 -1.548496 -0.208682 1.330523 6 6 0 -0.733403 1.075150 -0.253477 7 1 0 -1.209592 1.992024 0.084088 8 1 0 -0.742183 1.083613 -1.338259 9 6 0 2.130556 -0.989584 0.497886 10 1 0 2.115150 -0.925079 1.570052 11 1 0 2.674296 -1.814600 0.078860 12 6 0 1.513497 -0.108494 -0.259200 13 1 0 1.548573 -0.208095 -1.330526 14 6 0 0.733006 1.075418 0.253489 15 1 0 1.208856 1.992472 -0.084065 16 1 0 0.741783 1.083871 1.338272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.073260 1.824156 0.000000 4 C 1.315394 2.091640 2.091061 0.000000 5 H 2.071840 3.041123 2.415467 1.076517 0.000000 6 C 2.505416 2.765076 3.485872 1.507867 2.195827 7 H 3.175036 3.474129 4.082629 2.130149 2.551776 8 H 2.633279 2.444533 3.704303 2.137567 3.072876 9 C 4.375563 4.722669 4.908677 3.756479 3.852080 10 H 4.722669 5.268099 5.142408 3.943478 3.740708 11 H 4.908677 5.142408 5.350248 4.525337 4.688028 12 C 3.756479 3.943478 4.525337 3.071024 3.451530 13 H 3.852080 3.740708 4.688028 3.451530 4.083260 14 C 3.609701 3.929431 4.480348 2.539608 2.830930 15 H 4.496421 4.665992 5.438290 3.456188 3.801201 16 H 3.990264 4.545049 4.698957 2.770123 2.629854 6 7 8 9 10 6 C 0.000000 7 H 1.086905 0.000000 8 H 1.084851 1.751215 0.000000 9 C 3.609701 4.496421 3.990264 0.000000 10 H 3.929431 4.665992 4.545049 1.074215 0.000000 11 H 4.480348 5.438290 4.698957 1.073260 1.824156 12 C 2.539608 3.456188 2.770123 1.315394 2.091640 13 H 2.830930 3.801201 2.629854 2.071840 3.041123 14 C 1.551571 2.154658 2.170234 2.505416 2.765076 15 H 2.154658 2.424286 2.491100 3.175036 3.474129 16 H 2.170234 2.491100 3.060388 2.633279 2.444533 11 12 13 14 15 11 H 0.000000 12 C 2.091061 0.000000 13 H 2.415467 1.076517 0.000000 14 C 3.485872 1.507867 2.195827 0.000000 15 H 4.082629 2.130149 2.551776 1.086905 0.000000 16 H 3.704303 2.137567 3.072876 1.084851 1.751215 16 16 H 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 6 0 0.123349 2.184302 -0.989377 2 1 0 1.182130 2.353888 -0.924862 3 1 0 -0.383073 2.647554 -1.814496 4 6 0 -0.516117 1.446174 -0.108177 5 1 0 -1.577458 1.296102 -0.207791 6 6 0 0.123349 0.765916 1.075882 7 1 0 -0.291187 1.176648 1.992846 8 1 0 1.190393 0.961488 1.084340 9 6 0 -0.123349 -2.184302 -0.989377 10 1 0 -1.182130 -2.353888 -0.924862 11 1 0 0.383073 -2.647554 -1.814496 12 6 0 0.516117 -1.446174 -0.108177 13 1 0 1.577458 -1.296102 -0.207791 14 6 0 -0.123349 -0.765916 1.075882 15 1 0 0.291187 -1.176648 1.992846 16 1 0 -1.190393 -0.961488 1.084340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224582 2.1935119 1.7868405 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 218.7654626198 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) = -231.691658982 A.U. after 10 cycles Convg = 0.9688D-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 6 -0.000082316 -0.000240737 -0.000003182 2 1 -0.000015588 -0.000021013 -0.000289609 3 1 -0.000050493 0.000027025 0.000027506 4 6 0.000169514 0.000181513 0.000191392 5 1 0.000112657 -0.000087569 0.000238764 6 6 0.000289466 0.000158441 -0.000044264 7 1 -0.000168862 0.000021244 -0.000145570 8 1 0.000027230 -0.000038852 -0.000059913 9 6 0.000082405 -0.000240706 0.000003179 10 1 0.000015595 -0.000021010 0.000289609 11 1 0.000050483 0.000027044 -0.000027505 12 6 -0.000169581 0.000181452 -0.000191390 13 1 -0.000112625 -0.000087608 -0.000238765 14 6 -0.000289524 0.000158334 0.000044266 15 1 0.000168854 0.000021305 0.000145570 16 1 -0.000027216 -0.000038863 0.000059913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289609 RMS 0.000143740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547429 RMS 0.000157126 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= -4.06D-05 DEPred=-3.72D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2938D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24963 0.29950 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40099 Eigenvalues --- 0.62983 0.67085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00863970D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14466 -0.37613 0.23146 Iteration 1 RMS(Cart)= 0.00839309 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 3.59D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R2 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R3 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R5 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R10 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R11 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 A1 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A3 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A4 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A5 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A8 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A15 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A16 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A17 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A23 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D2 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D3 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D4 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D5 2.03928 -0.00004 -0.00202 -0.01076 -0.01279 2.02649 D6 -0.01629 -0.00005 -0.00235 -0.00988 -0.01224 -0.02853 D7 -2.14907 0.00004 -0.00188 -0.00984 -0.01172 -2.16079 D8 -1.10052 -0.00008 -0.00300 -0.00977 -0.01277 -1.11329 D9 3.12710 -0.00009 -0.00333 -0.00889 -0.01222 3.11488 D10 0.99431 0.00001 -0.00285 -0.00884 -0.01170 0.98262 D11 1.11654 0.00001 -0.00245 0.00797 0.00552 1.12205 D12 -3.06091 -0.00003 -0.00225 0.00783 0.00557 -3.05533 D13 -1.02080 0.00007 -0.00208 0.00834 0.00627 -1.01454 D14 -3.06091 -0.00003 -0.00225 0.00783 0.00557 -3.05533 D15 -0.95517 -0.00007 -0.00205 0.00768 0.00563 -0.94954 D16 1.08494 0.00003 -0.00188 0.00820 0.00632 1.09126 D17 -1.02080 0.00007 -0.00208 0.00834 0.00627 -1.01454 D18 1.08494 0.00003 -0.00188 0.00820 0.00632 1.09126 D19 3.12505 0.00013 -0.00171 0.00872 0.00701 3.13206 D20 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D21 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D22 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D23 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D24 -2.14907 0.00004 -0.00188 -0.00984 -0.01172 -2.16079 D25 2.03928 -0.00004 -0.00202 -0.01076 -0.01279 2.02649 D26 -0.01629 -0.00005 -0.00235 -0.00988 -0.01224 -0.02853 D27 0.99431 0.00001 -0.00285 -0.00884 -0.01170 0.98262 D28 -1.10052 -0.00008 -0.00300 -0.00977 -0.01277 -1.11329 D29 3.12710 -0.00009 -0.00333 -0.00889 -0.01222 3.11488 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027225 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.939337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138151 -0.987015 -0.499153 2 1 0 -2.129215 -0.919247 -1.571473 3 1 0 -2.683557 -1.810508 -0.079247 4 6 0 -1.513709 -0.110186 0.257197 5 1 0 -1.542963 -0.213029 1.328612 6 6 0 -0.732182 1.072870 -0.256493 7 1 0 -1.210499 1.990616 0.075835 8 1 0 -0.736854 1.077749 -1.341399 9 6 0 2.138515 -0.986231 0.499141 10 1 0 2.129555 -0.918479 1.571462 11 1 0 2.684225 -1.809518 0.079226 12 6 0 1.513750 -0.109623 -0.257198 13 1 0 1.543041 -0.212443 -1.328614 14 6 0 0.731785 1.073137 0.256505 15 1 0 1.209763 1.991064 -0.075812 16 1 0 0.736456 1.078005 1.341411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074497 0.000000 3 H 1.073280 1.824384 0.000000 4 C 1.315606 2.092238 2.091132 0.000000 5 H 2.072203 3.041863 2.415567 1.076737 0.000000 6 C 2.505745 2.765756 3.486137 1.508072 2.196237 7 H 3.171346 3.467703 4.079521 2.130304 2.556566 8 H 2.633678 2.445321 3.704687 2.137802 3.073251 9 C 4.391635 4.743991 4.926088 3.763607 3.852161 10 H 4.743991 5.292935 5.165907 3.956514 3.747535 11 H 4.926088 5.165907 5.370121 4.532334 4.688162 12 C 3.763607 3.956514 4.532334 3.070848 3.445138 13 H 3.852161 3.747535 4.688162 3.445138 4.072379 14 C 3.612724 3.936550 4.482488 2.538208 2.824555 15 H 4.500744 4.675007 5.441498 3.455929 3.795778 16 H 3.989404 4.548184 4.696623 2.765965 2.619672 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084927 1.751062 0.000000 9 C 3.612724 4.500744 3.989404 0.000000 10 H 3.936550 4.675007 4.548184 1.074497 0.000000 11 H 4.482488 5.441498 4.696623 1.073280 1.824384 12 C 2.538208 3.455929 2.765965 1.315606 2.092238 13 H 2.824555 3.795778 2.619672 2.072203 3.041863 14 C 1.551246 2.155661 2.170304 2.505745 2.765756 15 H 2.155661 2.425009 2.495030 3.171346 3.467703 16 H 2.170304 2.495030 3.060737 2.633678 2.445321 11 12 13 14 15 11 H 0.000000 12 C 2.091132 0.000000 13 H 2.415567 1.076737 0.000000 14 C 3.486137 1.508072 2.196237 0.000000 15 H 4.079521 2.130304 2.556566 1.086962 0.000000 16 H 3.704687 2.137802 3.073251 1.084927 1.751062 16 16 H 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 6 0 0.128309 2.192066 -0.986012 2 1 0 1.186538 2.365570 -0.918252 3 1 0 -0.378246 2.658285 -1.809403 4 6 0 -0.510824 1.447959 -0.109294 5 1 0 -1.571617 1.294638 -0.212126 6 6 0 0.128309 0.764937 1.073614 7 1 0 -0.280472 1.179619 1.991450 8 1 0 1.196624 0.954002 1.078487 9 6 0 -0.128309 -2.192066 -0.986012 10 1 0 -1.186538 -2.365570 -0.918252 11 1 0 0.378246 -2.658285 -1.809403 12 6 0 0.510824 -1.447959 -0.109294 13 1 0 1.571617 -1.294638 -0.212126 14 6 0 -0.128309 -0.764937 1.073614 15 1 0 0.280472 -1.179619 1.991450 16 1 0 -1.196624 -0.954002 1.078487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477685 2.1837437 1.7825012 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 218.7038292699 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) = -231.691665667 A.U. after 9 cycles Convg = 0.4706D-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 6 -0.000119101 -0.000005876 0.000014596 2 1 0.000048008 -0.000042477 -0.000073494 3 1 0.000019732 -0.000013458 0.000007867 4 6 0.000034059 -0.000024331 0.000008628 5 1 0.000071178 -0.000028545 0.000064640 6 6 0.000180827 0.000140464 0.000090474 7 1 -0.000072925 -0.000001330 -0.000049212 8 1 0.000035617 -0.000024413 -0.000001857 9 6 0.000119103 -0.000005831 -0.000014596 10 1 -0.000047992 -0.000042495 0.000073494 11 1 -0.000019727 -0.000013465 -0.000007868 12 6 -0.000034050 -0.000024343 -0.000008629 13 1 -0.000071168 -0.000028570 -0.000064640 14 6 -0.000180879 0.000140399 -0.000090472 15 1 0.000072926 -0.000001304 0.000049212 16 1 -0.000035608 -0.000024426 0.000001857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180879 RMS 0.000066672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266985 RMS 0.000073176 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= -6.68D-06 DEPred=-4.94D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3940D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21298 0.21965 Eigenvalues --- 0.22000 0.22616 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62983 0.65030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.62932609D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13778 0.00445 -0.47974 0.33752 Iteration 1 RMS(Cart)= 0.00230330 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 3.37D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R5 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R10 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A3 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A4 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A5 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A15 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A16 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A17 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D2 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D3 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D4 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D5 2.02649 0.00000 -0.00126 -0.00156 -0.00282 2.02367 D6 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D7 -2.16079 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D8 -1.11329 -0.00003 -0.00291 -0.00103 -0.00394 -1.11722 D9 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D10 0.98262 0.00003 -0.00248 -0.00008 -0.00257 0.98005 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D15 -0.94954 -0.00004 0.00051 -0.00080 -0.00028 -0.94982 D16 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D18 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13329 D20 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D21 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D22 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D23 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D24 -2.16079 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D25 2.02649 0.00000 -0.00126 -0.00156 -0.00282 2.02367 D26 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D27 0.98262 0.00003 -0.00248 -0.00008 -0.00257 0.98005 D28 -1.11329 -0.00003 -0.00291 -0.00103 -0.00394 -1.11722 D29 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008532 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-1.350161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136756 -0.987033 -0.499339 2 1 0 -2.129084 -0.918812 -1.571737 3 1 0 -2.680026 -1.811827 -0.079188 4 6 0 -1.511838 -0.110270 0.256800 5 1 0 -1.538448 -0.214694 1.328221 6 6 0 -0.731921 1.074146 -0.256770 7 1 0 -1.211925 1.991344 0.074678 8 1 0 -0.735884 1.078398 -1.341686 9 6 0 2.137121 -0.986249 0.499327 10 1 0 2.129423 -0.918044 1.571727 11 1 0 2.680695 -1.810838 0.079167 12 6 0 1.511878 -0.109708 -0.256801 13 1 0 1.538527 -0.214110 -1.328223 14 6 0 0.731524 1.074413 0.256782 15 1 0 1.211189 1.991792 -0.074655 16 1 0 0.735486 1.078655 1.341698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073291 1.824477 0.000000 4 C 1.315668 2.092434 2.091135 0.000000 5 H 2.072306 3.042103 2.415540 1.076826 0.000000 6 C 2.506164 2.766421 3.486472 1.508266 2.196313 7 H 3.171046 3.467113 4.079596 2.130703 2.558239 8 H 2.634008 2.445972 3.704995 2.137801 3.073206 9 C 4.389004 4.742822 4.921499 3.760460 3.846058 10 H 4.742822 5.293038 5.162864 3.954784 3.742629 11 H 4.921499 5.162864 5.363059 4.527782 4.680702 12 C 3.760460 3.954784 4.527782 3.067026 3.439158 13 H 3.846058 3.742629 4.680702 3.439158 4.065029 14 C 3.612245 3.936942 4.481287 2.536956 2.821799 15 H 4.501388 4.676569 5.441424 3.455923 3.794357 16 H 3.988265 4.547938 4.694627 2.764238 2.616048 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084932 1.751049 0.000000 9 C 3.612245 4.501388 3.988265 0.000000 10 H 3.936942 4.676569 4.547938 1.074594 0.000000 11 H 4.481287 5.441424 4.694627 1.073291 1.824477 12 C 2.536956 3.455923 2.764238 1.315668 2.092434 13 H 2.821799 3.794357 2.616048 2.072306 3.042103 14 C 1.550937 2.156599 2.169886 2.506164 2.766421 15 H 2.156599 2.427712 2.496147 3.171046 3.467113 16 H 2.169886 2.496147 3.060307 2.634008 2.445972 11 12 13 14 15 11 H 0.000000 12 C 2.091135 0.000000 13 H 2.415540 1.076826 0.000000 14 C 3.486472 1.508266 2.196313 0.000000 15 H 4.079596 2.130703 2.558239 1.086974 0.000000 16 H 3.704995 2.137801 3.073206 1.084932 1.751049 16 16 H 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 6 0 0.128571 2.190733 -0.986286 2 1 0 1.186649 2.365571 -0.918073 3 1 0 -0.377896 2.654768 -1.810977 4 6 0 -0.510220 1.446146 -0.109634 5 1 0 -1.570558 1.290141 -0.214047 6 6 0 0.128571 0.764736 1.074635 7 1 0 -0.279660 1.181201 1.991923 8 1 0 1.197003 0.953182 1.078882 9 6 0 -0.128571 -2.190733 -0.986286 10 1 0 -1.186649 -2.365571 -0.918073 11 1 0 0.377896 -2.654768 -1.810977 12 6 0 0.510220 -1.446146 -0.109634 13 1 0 1.570558 -1.290141 -0.214047 14 6 0 -0.128571 -0.764736 1.074635 15 1 0 0.279660 -1.181201 1.991923 16 1 0 -1.197003 -0.953182 1.078882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429637 2.1870290 1.7840770 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 218.7375989548 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) = -231.691666993 A.U. after 8 cycles Convg = 0.5767D-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 6 0.000026298 -0.000001725 -0.000005419 2 1 -0.000009114 0.000002192 0.000002260 3 1 -0.000004037 0.000010654 0.000000979 4 6 -0.000021472 -0.000030503 0.000009439 5 1 0.000006404 0.000008953 0.000002266 6 6 0.000047440 0.000021674 -0.000011068 7 1 0.000014064 -0.000013103 0.000010027 8 1 0.000002225 0.000001870 -0.000010956 9 6 -0.000026298 -0.000001735 0.000005419 10 1 0.000009113 0.000002195 -0.000002260 11 1 0.000004033 0.000010656 -0.000000979 12 6 0.000021484 -0.000030495 -0.000009439 13 1 -0.000006408 0.000008950 -0.000002266 14 6 -0.000047448 0.000021656 0.000011068 15 1 -0.000014059 -0.000013108 -0.000010027 16 1 -0.000002226 0.000001869 0.000010956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047448 RMS 0.000015806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057504 RMS 0.000010090 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= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5152D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68266984D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88876 0.14248 -0.00092 -0.07229 0.04197 Iteration 1 RMS(Cart)= 0.00082646 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.18D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R5 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R10 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A3 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A4 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A5 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A15 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A16 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A17 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D2 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D3 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D4 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D5 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D6 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D7 -2.16224 -0.00001 -0.00076 -0.00009 -0.00084 -2.16308 D8 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D9 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D10 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D13 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D15 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D16 1.09173 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D17 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D18 1.09173 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D19 3.13329 0.00000 -0.00040 -0.00037 -0.00077 3.13251 D20 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D21 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D22 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D23 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D24 -2.16224 -0.00001 -0.00076 -0.00009 -0.00084 -2.16308 D25 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D26 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D27 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D28 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D29 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002406 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-3.564852D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137185 -0.986772 -0.499766 2 1 0 -2.130357 -0.917769 -1.572119 3 1 0 -2.680491 -1.811615 -0.079778 4 6 0 -1.511617 -0.110640 0.256554 5 1 0 -1.537528 -0.215711 1.327930 6 6 0 -0.731868 1.074034 -0.256746 7 1 0 -1.211894 1.991045 0.075132 8 1 0 -0.735910 1.078680 -1.341675 9 6 0 2.137549 -0.985988 0.499755 10 1 0 2.130696 -0.917000 1.572108 11 1 0 2.681160 -1.810626 0.079757 12 6 0 1.511657 -0.110079 -0.256555 13 1 0 1.537608 -0.215127 -1.327932 14 6 0 0.731471 1.074301 0.256758 15 1 0 1.211159 1.991493 -0.075108 16 1 0 0.735511 1.078936 1.341688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073284 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 H 2.072341 3.042139 2.415557 1.076828 0.000000 6 C 2.506171 2.766452 3.486462 1.508290 2.196298 7 H 3.170814 3.466728 4.079337 2.130687 2.558380 8 H 2.634098 2.446098 3.705076 2.137882 3.073244 9 C 4.390034 4.744717 4.922503 3.760558 3.845178 10 H 4.744717 5.295539 5.164938 3.955672 3.742633 11 H 4.922503 5.164938 5.364025 4.527757 4.679639 12 C 3.760558 3.955672 4.527757 3.066507 3.437919 13 H 3.845178 3.742633 4.679639 3.437919 4.063258 14 C 3.612414 3.937410 4.481435 2.536834 2.821329 15 H 4.501311 4.676598 5.441378 3.455788 3.794146 16 H 3.988795 4.548659 4.695202 2.764451 2.615914 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 3.612414 4.501311 3.988795 0.000000 10 H 3.937410 4.676598 4.548659 1.074592 0.000000 11 H 4.481435 5.441378 4.695202 1.073284 1.824469 12 C 2.536834 3.455788 2.764451 1.315660 2.092448 13 H 2.821329 3.794146 2.615914 2.072341 3.042139 14 C 1.550822 2.156403 2.169842 2.506171 2.766452 15 H 2.156403 2.427706 2.495695 3.170814 3.466728 16 H 2.169842 2.495695 3.060313 2.634098 2.446098 11 12 13 14 15 11 H 0.000000 12 C 2.091101 0.000000 13 H 2.415557 1.076828 0.000000 14 C 3.486462 1.508290 2.196298 0.000000 15 H 4.079337 2.130687 2.558380 1.086957 0.000000 16 H 3.705076 2.137882 3.073244 1.084947 1.751089 16 16 H 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 6 0 0.128362 2.191260 -0.985976 2 1 0 1.186207 2.367192 -0.916981 3 1 0 -0.378069 2.655231 -1.810717 4 6 0 -0.510307 1.445840 -0.109956 5 1 0 -1.570442 1.288886 -0.215016 6 6 0 0.128362 0.764712 1.074571 7 1 0 -0.280402 1.181022 1.991672 8 1 0 1.196745 0.953509 1.079212 9 6 0 -0.128362 -2.191260 -0.985976 10 1 0 -1.186207 -2.367192 -0.916981 11 1 0 0.378069 -2.655231 -1.810717 12 6 0 0.510307 -1.445840 -0.109956 13 1 0 1.570442 -1.288886 -0.215016 14 6 0 -0.128362 -0.764712 1.074571 15 1 0 0.280402 -1.181022 1.991672 16 1 0 -1.196745 -0.953509 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446593 2.1866097 1.7839106 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 218.7382857216 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 = 0.5462D-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 6 -0.000005297 0.000006975 0.000000129 2 1 0.000002304 -0.000001719 0.000001498 3 1 0.000002850 -0.000003113 -0.000000021 4 6 -0.000014626 -0.000007124 -0.000002993 5 1 0.000003532 0.000002601 -0.000001131 6 6 0.000009265 0.000004957 0.000002043 7 1 -0.000004072 -0.000001320 0.000000554 8 1 -0.000001415 -0.000001258 0.000002365 9 6 0.000005295 0.000006977 -0.000000128 10 1 -0.000002303 -0.000001720 -0.000001498 11 1 -0.000002849 -0.000003114 0.000000021 12 6 0.000014629 -0.000007118 0.000002993 13 1 -0.000003533 0.000002599 0.000001131 14 6 -0.000009267 0.000004954 -0.000002043 15 1 0.000004072 -0.000001319 -0.000000554 16 1 0.000001416 -0.000001257 -0.000002365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014629 RMS 0.000004750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010272 RMS 0.000003237 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03731 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20599 0.21963 Eigenvalues --- 0.22000 0.22800 0.28646 0.31563 0.32098 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37723 Eigenvalues --- 0.62983 0.65007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61128324D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84599 0.15554 -0.00231 0.00476 -0.00398 Iteration 1 RMS(Cart)= 0.00009039 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.66D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R10 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A3 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A4 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A5 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A15 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A16 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A17 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D2 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D3 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D4 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 3.13251 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D21 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D22 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D23 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D28 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D29 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.411964D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8382 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7048 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9751 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(4,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8623 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8382 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.7048 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.9751 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(6,14,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.389 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7198 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3267 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1143 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8392 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 115.9105 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,4,6,14) -123.9356 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -64.0448 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(5,4,6,14) 56.1091 -DE/DX = 0.0 ! ! D11 D(4,6,14,12) 64.1694 -DE/DX = 0.0 ! ! D12 D(4,6,14,15) -175.1506 -DE/DX = 0.0 ! ! D13 D(4,6,14,16) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,6,14,12) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -54.4706 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,12) -58.1754 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.7198 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.3267 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.1143 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.8392 -DE/DX = 0.0 ! ! D24 D(9,12,14,6) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) 115.9105 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) -1.8382 -DE/DX = 0.0 ! ! D27 D(13,12,14,6) 56.1091 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -64.0448 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.137185 -0.986772 -0.499766 2 1 0 -2.130357 -0.917769 -1.572119 3 1 0 -2.680491 -1.811615 -0.079778 4 6 0 -1.511617 -0.110640 0.256554 5 1 0 -1.537528 -0.215711 1.327930 6 6 0 -0.731868 1.074034 -0.256746 7 1 0 -1.211894 1.991045 0.075132 8 1 0 -0.735910 1.078680 -1.341675 9 6 0 2.137549 -0.985988 0.499755 10 1 0 2.130696 -0.917000 1.572108 11 1 0 2.681160 -1.810626 0.079757 12 6 0 1.511657 -0.110079 -0.256555 13 1 0 1.537608 -0.215127 -1.327932 14 6 0 0.731471 1.074301 0.256758 15 1 0 1.211159 1.991493 -0.075108 16 1 0 0.735511 1.078936 1.341688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073284 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 H 2.072341 3.042139 2.415557 1.076828 0.000000 6 C 2.506171 2.766452 3.486462 1.508290 2.196298 7 H 3.170814 3.466728 4.079337 2.130687 2.558380 8 H 2.634098 2.446098 3.705076 2.137882 3.073244 9 C 4.390034 4.744717 4.922503 3.760558 3.845178 10 H 4.744717 5.295539 5.164938 3.955672 3.742633 11 H 4.922503 5.164938 5.364025 4.527757 4.679639 12 C 3.760558 3.955672 4.527757 3.066507 3.437919 13 H 3.845178 3.742633 4.679639 3.437919 4.063258 14 C 3.612414 3.937410 4.481435 2.536834 2.821329 15 H 4.501311 4.676598 5.441378 3.455788 3.794146 16 H 3.988795 4.548659 4.695202 2.764451 2.615914 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 3.612414 4.501311 3.988795 0.000000 10 H 3.937410 4.676598 4.548659 1.074592 0.000000 11 H 4.481435 5.441378 4.695202 1.073284 1.824469 12 C 2.536834 3.455788 2.764451 1.315660 2.092448 13 H 2.821329 3.794146 2.615914 2.072341 3.042139 14 C 1.550822 2.156403 2.169842 2.506171 2.766452 15 H 2.156403 2.427706 2.495695 3.170814 3.466728 16 H 2.169842 2.495695 3.060313 2.634098 2.446098 11 12 13 14 15 11 H 0.000000 12 C 2.091101 0.000000 13 H 2.415557 1.076828 0.000000 14 C 3.486462 1.508290 2.196298 0.000000 15 H 4.079337 2.130687 2.558380 1.086957 0.000000 16 H 3.705076 2.137882 3.073244 1.084947 1.751089 16 16 H 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 6 0 0.128362 2.191260 -0.985976 2 1 0 1.186207 2.367192 -0.916981 3 1 0 -0.378069 2.655231 -1.810717 4 6 0 -0.510307 1.445840 -0.109956 5 1 0 -1.570442 1.288886 -0.215016 6 6 0 0.128362 0.764712 1.074571 7 1 0 -0.280402 1.181022 1.991672 8 1 0 1.196745 0.953509 1.079212 9 6 0 -0.128362 -2.191260 -0.985976 10 1 0 -1.186207 -2.367192 -0.916981 11 1 0 0.378069 -2.655231 -1.810717 12 6 0 0.510307 -1.445840 -0.109956 13 1 0 1.570442 -1.288886 -0.215016 14 6 0 -0.128362 -0.764712 1.074571 15 1 0 0.280402 -1.181022 1.991672 16 1 0 -1.196745 -0.953509 1.079212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446593 2.1866097 1.7839106 ********************************************************************** 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 C 5.187656 0.399978 0.396374 0.549010 -0.040205 -0.078349 2 H 0.399978 0.472004 -0.021818 -0.055068 0.002328 -0.001964 3 H 0.396374 -0.021818 0.467188 -0.051146 -0.002165 0.002631 4 C 0.549010 -0.055068 -0.051146 5.266748 0.398152 0.267077 5 H -0.040205 0.002328 -0.002165 0.398152 0.461019 -0.041260 6 C -0.078349 -0.001964 0.002631 0.267077 -0.041260 5.458653 7 H 0.000533 0.000080 -0.000064 -0.048813 -0.000154 0.387702 8 H 0.001954 0.002358 0.000056 -0.050528 0.002267 0.391223 9 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000848 10 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 11 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 12 C 0.000696 0.000027 0.000006 0.001762 0.000186 -0.090307 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C 0.000848 0.000001 -0.000071 -0.090307 -0.000404 0.248416 15 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045026 16 H 0.000080 0.000004 0.000001 -0.001258 0.001946 -0.041200 7 8 9 10 11 12 1 C 0.000533 0.001954 -0.000064 0.000000 0.000004 0.000696 2 H 0.000080 0.002358 0.000000 0.000000 0.000000 0.000027 3 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 4 C -0.048813 -0.050528 0.000696 0.000027 0.000006 0.001762 5 H -0.000154 0.002267 0.000060 0.000028 0.000001 0.000186 6 C 0.387702 0.391223 0.000848 0.000001 -0.000071 -0.090307 7 H 0.503809 -0.023223 -0.000049 0.000000 0.000001 0.003923 8 H -0.023223 0.501007 0.000080 0.000004 0.000001 -0.001258 9 C -0.000049 0.000080 5.187656 0.399978 0.396374 0.549010 10 H 0.000000 0.000004 0.399978 0.472004 -0.021818 -0.055068 11 H 0.000001 0.000001 0.396374 -0.021818 0.467188 -0.051146 12 C 0.003923 -0.001258 0.549010 -0.055068 -0.051146 5.266748 13 H -0.000024 0.001946 -0.040205 0.002328 -0.002165 0.398152 14 C -0.045026 -0.041200 -0.078349 -0.001964 0.002631 0.267077 15 H -0.001409 -0.001294 0.000533 0.000080 -0.000064 -0.048813 16 H -0.001294 0.002908 0.001954 0.002358 0.000056 -0.050528 13 14 15 16 1 C 0.000060 0.000848 -0.000049 0.000080 2 H 0.000028 0.000001 0.000000 0.000004 3 H 0.000001 -0.000071 0.000001 0.000001 4 C 0.000186 -0.090307 0.003923 -0.001258 5 H 0.000019 -0.000404 -0.000024 0.001946 6 C -0.000404 0.248416 -0.045026 -0.041200 7 H -0.000024 -0.045026 -0.001409 -0.001294 8 H 0.001946 -0.041200 -0.001294 0.002908 9 C -0.040205 -0.078349 0.000533 0.001954 10 H 0.002328 -0.001964 0.000080 0.002358 11 H -0.002165 0.002631 -0.000064 0.000056 12 C 0.398152 0.267077 -0.048813 -0.050528 13 H 0.461019 -0.041260 -0.000154 0.002267 14 C -0.041260 5.458653 0.387702 0.391223 15 H -0.000154 0.387702 0.503809 -0.023223 16 H 0.002267 0.391223 -0.023223 0.501007 Mulliken atomic charges: 1 1 C -0.418525 2 H 0.202042 3 H 0.209003 4 C -0.190465 5 H 0.218208 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.418525 10 H 0.202042 11 H 0.209003 12 C -0.190465 13 H 0.218208 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 6 C -0.020263 9 C -0.007480 12 C 0.027743 14 C -0.020263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8181 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= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 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= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6062 ZZZZ= -250.2973 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382857216D+02 E-N=-9.757276514788D+02 KE= 2.312793206363D+02 Symmetry A KE= 1.166988400138D+02 Symmetry B KE= 1.145804806225D+02 1|1|UNPC-CHWS-272|FOpt|RHF|3-21G|C6H10|KM1710|30-Nov-2012|0||# opt rhf /3-21g geom=connectivity||Title Card Required||0,1|C,-2.1371850159,-0. 9867716671,-0.4997659728|H,-2.130357321,-0.9177687528,-1.5721185579|H, -2.6804912546,-1.8116148758,-0.079778474|C,-1.5116166507,-0.1106403167 ,0.2565537481|H,-1.5375283021,-0.2157106301,1.327929838|C,-0.731867889 8,1.0740339367,-0.2567458511|H,-1.2118941958,1.9910446558,0.0751315339 |H,-0.735909577,1.0786800117,-1.3416750775|C,2.1375493665,-0.985987958 7,0.4997545239|H,2.1306961858,-0.9170000151,1.5721079096|H,2.681160250 6,-1.8106255491,0.0797574546|C,1.511657414,-0.110078966,-0.2565550314| H,1.5376078726,-0.2151272684,-1.3279323404|C,0.7314711085,1.0743012237 ,0.2567583134|H,1.2111586526,1.9914930452,-0.0751084292|H,0.7355110816 ,1.0789362016,1.3416875937||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .691667|RMSD=5.462e-009|RMSF=4.750e-006|Dipole=-0.0000277,0.1497264,0. 0000009|Quadrupole=-2.2072974,0.3270809,1.8802165,-0.0004674,-0.118733 4,-0.0000309|PG=C02 [X(C6H10)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 12:47:58 2012.