Entering Link 1 = C:\G09W\l1.exe PID= 1604. 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 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\APP_3_OPT_SL2010.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.30932 0.70514 0.20411 C -0.24419 0.17871 1.54131 C -1.78003 0.29188 1.54131 C -2.53005 -0.666 2.13839 C 2.54438 1.84391 0.15013 C 1.84872 0.68452 0.24202 H -0.03615 0.08268 -0.5947 H 0.03794 -0.84593 1.66547 H -2.25496 1.12681 1.06988 H -3.59716 -0.58737 2.13839 H 3.61396 1.82958 0.17647 H 2.36904 -0.24521 0.34091 H 2.02405 2.77363 0.05124 H -2.05512 -1.50092 2.60981 H 0.1562 0.75896 2.34623 H -0.0302 1.70768 0.04749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 176.05 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -63.95 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 56.05 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -63.95 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 56.05 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 176.05 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 56.05 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 176.05 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -63.95 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -116.88 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 63.12 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 123.12 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -56.88 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 3.12 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -176.88 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 143.51 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -36.49 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 23.51 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -156.49 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -96.49 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 83.51 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.9999 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309322 0.705138 0.204111 2 6 0 -0.244194 0.178712 1.541308 3 6 0 -1.780030 0.291883 1.541308 4 6 0 -2.530050 -0.665998 2.138385 5 6 0 2.544376 1.843907 0.150127 6 6 0 1.848717 0.684518 0.242019 7 1 0 -0.036152 0.082684 -0.594700 8 1 0 0.037937 -0.845927 1.665473 9 1 0 -2.254957 1.126810 1.069884 10 1 0 -3.597157 -0.587365 2.138387 11 1 0 3.613956 1.829580 0.176468 12 1 0 2.369038 -0.245205 0.340912 13 1 0 2.024055 2.773631 0.051236 14 1 0 -2.055123 -1.500925 2.609810 15 1 0 0.156196 0.758956 2.346233 16 1 0 -0.030199 1.707683 0.047492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.699117 2.509019 1.355200 0.000000 5 C 2.509019 3.533324 4.800484 6.000216 0.000000 6 C 1.540000 2.514809 3.874289 4.959203 1.355200 7 H 1.070000 2.148263 2.765394 3.774892 3.211821 8 H 2.148263 1.070000 2.148263 2.617362 3.976646 9 H 2.739142 2.272510 1.070000 2.105120 4.939006 10 H 4.546709 3.490808 2.105120 1.070000 6.898021 11 H 3.490808 4.412876 5.772554 6.915623 1.070000 12 H 2.272510 2.906826 4.352491 5.235365 2.105120 13 H 2.691159 3.754846 4.780214 6.076768 1.070000 14 H 4.030471 2.691159 2.105120 1.070000 6.196235 15 H 2.148263 1.070000 2.148263 3.047886 3.421024 16 H 1.070000 2.148263 2.701460 4.031805 2.580219 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.765394 2.444625 0.000000 9 H 4.209647 2.963805 3.082821 0.000000 10 H 5.905205 4.538666 3.674835 2.425200 0.000000 11 H 2.105120 4.119421 4.707800 5.977978 7.854355 12 H 1.070000 2.601504 2.747610 4.878029 6.240471 13 H 2.105120 3.450054 4.433015 4.696765 6.873901 14 H 5.061873 4.105234 2.387822 3.052261 1.853294 15 H 2.701460 3.023811 1.747303 2.752825 3.992924 16 H 2.148263 1.747303 3.023811 2.516396 4.728877 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 1.853294 3.052261 0.000000 14 H 7.010839 5.128151 6.438774 0.000000 15 H 4.220216 3.150607 3.579780 3.172769 0.000000 16 H 3.648473 3.107444 2.314350 4.578314 2.493800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586715 0.316226 0.517013 2 6 0 0.546604 -0.352011 -0.283392 3 6 0 1.844900 0.457626 -0.108706 4 6 0 3.037260 -0.181949 -0.032620 5 6 0 -2.943170 0.198478 -0.336466 6 6 0 -1.906590 -0.435620 0.263524 7 1 0 -0.352958 0.284540 1.560686 8 1 0 0.696885 -1.348811 0.075362 9 1 0 1.805533 1.525143 -0.047406 10 1 0 3.939323 0.380591 0.088751 11 1 0 -3.860226 -0.323909 -0.512593 12 1 0 -2.005213 -1.458659 0.561121 13 1 0 -2.844547 1.221517 -0.634064 14 1 0 3.076626 -1.249466 -0.093921 15 1 0 0.281695 -0.382045 -1.319646 16 1 0 -0.690851 1.334594 0.205591 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8953232 1.3459841 1.3170209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6937986225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682700020 A.U. after 12 cycles Convg = 0.3159D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17823 -11.17750 -11.16632 -11.16540 -11.16085 Alpha occ. eigenvalues -- -11.15992 -1.09402 -1.04193 -0.97060 -0.85754 Alpha occ. eigenvalues -- -0.77008 -0.75370 -0.65502 -0.63495 -0.61003 Alpha occ. eigenvalues -- -0.56913 -0.55831 -0.52487 -0.50703 -0.49237 Alpha occ. eigenvalues -- -0.45757 -0.35816 -0.34847 Alpha virt. eigenvalues -- 0.18032 0.18265 0.28734 0.28791 0.30085 Alpha virt. eigenvalues -- 0.32284 0.32676 0.34394 0.36881 0.37898 Alpha virt. eigenvalues -- 0.38888 0.39247 0.44440 0.49412 0.51839 Alpha virt. eigenvalues -- 0.57450 0.58407 0.86983 0.91093 0.94152 Alpha virt. eigenvalues -- 0.96050 0.98213 0.99792 1.00185 1.03064 Alpha virt. eigenvalues -- 1.08226 1.09688 1.10107 1.10379 1.12365 Alpha virt. eigenvalues -- 1.19606 1.21434 1.29094 1.31207 1.33343 Alpha virt. eigenvalues -- 1.37468 1.37801 1.39225 1.40766 1.41442 Alpha virt. eigenvalues -- 1.45493 1.46226 1.62260 1.66852 1.71353 Alpha virt. eigenvalues -- 1.76209 1.76902 1.99340 2.10354 2.20490 Alpha virt. eigenvalues -- 2.53588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452806 0.228577 -0.080592 0.002805 -0.085363 0.285458 2 C 0.228577 5.464698 0.275365 -0.084192 0.001309 -0.088301 3 C -0.080592 0.275365 5.282409 0.539438 -0.000072 0.004748 4 C 0.002805 -0.084192 0.539438 5.212877 0.000000 -0.000077 5 C -0.085363 0.001309 -0.000072 0.000000 5.212646 0.536087 6 C 0.285458 -0.088301 0.004748 -0.000077 0.536087 5.280432 7 H 0.382860 -0.048188 0.000858 0.000144 0.001050 -0.044461 8 H -0.044081 0.391917 -0.045525 0.000277 0.000123 -0.000032 9 H -0.001951 -0.032400 0.397562 -0.038693 0.000001 0.000004 10 H -0.000075 0.002683 -0.051253 0.393470 0.000000 0.000000 11 H 0.002716 -0.000081 0.000001 0.000000 0.393486 -0.051449 12 H -0.031563 -0.000168 -0.000026 0.000001 -0.038640 0.397044 13 H -0.002123 0.000100 -0.000002 0.000000 0.399822 -0.053615 14 H 0.000026 -0.001733 -0.053860 0.400124 0.000000 0.000000 15 H -0.047510 0.381888 -0.045619 -0.000987 0.001020 0.000475 16 H 0.394946 -0.046049 -0.001351 0.000097 0.001029 -0.046153 7 8 9 10 11 12 1 C 0.382860 -0.044081 -0.001951 -0.000075 0.002716 -0.031563 2 C -0.048188 0.391917 -0.032400 0.002683 -0.000081 -0.000168 3 C 0.000858 -0.045525 0.397562 -0.051253 0.000001 -0.000026 4 C 0.000144 0.000277 -0.038693 0.393470 0.000000 0.000001 5 C 0.001050 0.000123 0.000001 0.000000 0.393486 -0.038640 6 C -0.044461 -0.000032 0.000004 0.000000 -0.051449 0.397044 7 H 0.496962 -0.001402 0.000427 -0.000003 -0.000060 -0.000123 8 H -0.001402 0.490263 0.001735 0.000076 0.000001 0.000982 9 H 0.000427 0.001735 0.447116 -0.001269 0.000000 0.000000 10 H -0.000003 0.000076 -0.001269 0.465734 0.000000 0.000000 11 H -0.000060 0.000001 0.000000 0.000000 0.465358 -0.001246 12 H -0.000123 0.000982 0.000000 0.000000 -0.001246 0.446367 13 H 0.000092 0.000001 -0.000001 0.000000 -0.018904 0.001979 14 H 0.000010 0.001774 0.001977 -0.018965 0.000000 0.000000 15 H 0.003355 -0.021635 0.000904 -0.000060 -0.000012 0.000225 16 H -0.022202 0.002977 0.001891 0.000000 0.000094 0.001688 13 14 15 16 1 C -0.002123 0.000026 -0.047510 0.394946 2 C 0.000100 -0.001733 0.381888 -0.046049 3 C -0.000002 -0.053860 -0.045619 -0.001351 4 C 0.000000 0.400124 -0.000987 0.000097 5 C 0.399822 0.000000 0.001020 0.001029 6 C -0.053615 0.000000 0.000475 -0.046153 7 H 0.000092 0.000010 0.003355 -0.022202 8 H 0.000001 0.001774 -0.021635 0.002977 9 H -0.000001 0.001977 0.000904 0.001891 10 H 0.000000 -0.018965 -0.000060 0.000000 11 H -0.018904 0.000000 -0.000012 0.000094 12 H 0.001979 0.000000 0.000225 0.001688 13 H 0.463159 0.000000 0.000068 0.002111 14 H 0.000000 0.463066 0.000205 0.000002 15 H 0.000068 0.000205 0.490199 -0.000888 16 H 0.002111 0.000002 -0.000888 0.491645 Mulliken atomic charges: 1 1 C -0.456938 2 C -0.445424 3 C -0.222082 4 C -0.425284 5 C -0.422496 6 C -0.220161 7 H 0.230682 8 H 0.222550 9 H 0.222694 10 H 0.209660 11 H 0.210098 12 H 0.223480 13 H 0.207313 14 H 0.207374 15 H 0.238371 16 H 0.220162 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006093 2 C 0.015497 3 C 0.000612 4 C -0.008249 5 C -0.005085 6 C 0.003319 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 923.3170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0207 Y= -0.0478 Z= 0.0600 Tot= 0.0795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4843 YY= -36.1700 ZZ= -41.9121 XY= 0.4946 XZ= 1.1307 YZ= -0.8755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2955 YY= 3.0188 ZZ= -2.7233 XY= 0.4946 XZ= 1.1307 YZ= -0.8755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1660 YYY= 0.1437 ZZZ= 0.9509 XYY= 0.6678 XXY= -1.8558 XXZ= -2.9788 XZZ= -1.7551 YZZ= -0.2295 YYZ= 0.2721 XYZ= 2.6546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1047.2342 YYYY= -98.4407 ZZZZ= -81.1183 XXXY= 14.6296 XXXZ= 25.8478 YYYX= -0.3912 YYYZ= -3.3994 ZZZX= 0.4333 ZZZY= -0.2523 XXYY= -186.9992 XXZZ= -220.9997 YYZZ= -32.8308 XXYZ= -3.0501 YYXZ= 0.6429 ZZXY= -0.7602 N-N= 2.116937986225D+02 E-N=-9.614488678987D+02 KE= 2.311198479792D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031084797 -0.012785210 0.013599194 2 6 -0.027738817 0.013377915 -0.016626688 3 6 -0.010569152 -0.050851807 0.032028877 4 6 0.022702273 0.041644779 -0.026474525 5 6 -0.020897207 -0.049712446 0.004911118 6 6 0.005726765 0.056825687 -0.010598365 7 1 -0.005719731 -0.005226292 -0.008088021 8 1 0.002083150 -0.008454137 0.004016138 9 1 0.002413204 0.004295822 -0.001431615 10 1 -0.002512152 -0.004267604 0.003114063 11 1 0.002243996 0.005396305 0.000164987 12 1 -0.002340552 -0.004693881 0.000511255 13 1 0.003302787 0.003880881 -0.000774822 14 1 -0.003431630 -0.003544887 0.001665589 15 1 0.005438106 0.005601020 0.007275853 16 1 -0.001785837 0.008513855 -0.003293039 ------------------------------------------------------------------- Cartesian Forces: Max 0.056825687 RMS 0.018322324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042764231 RMS 0.009098278 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.49417849D-02 EMin= 2.36823223D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04274233 RMS(Int)= 0.00119010 Iteration 2 RMS(Cart)= 0.00172728 RMS(Int)= 0.00012854 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00012854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00802 0.00000 0.02674 0.02674 2.93691 R2 2.91018 -0.01226 0.00000 -0.04084 -0.04084 2.86933 R3 2.02201 0.01093 0.00000 0.02821 0.02821 2.05022 R4 2.02201 0.00903 0.00000 0.02331 0.02331 2.04532 R5 2.91018 -0.00951 0.00000 -0.03170 -0.03170 2.87848 R6 2.02201 0.00911 0.00000 0.02353 0.02353 2.04553 R7 2.02201 0.01055 0.00000 0.02723 0.02723 2.04924 R8 2.56096 -0.04275 0.00000 -0.07713 -0.07713 2.48383 R9 2.02201 0.00291 0.00000 0.00752 0.00752 2.02953 R10 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R11 2.02201 0.00198 0.00000 0.00510 0.00510 2.02711 R12 2.56096 -0.04276 0.00000 -0.07716 -0.07716 2.48380 R13 2.02201 0.00217 0.00000 0.00562 0.00562 2.02762 R14 2.02201 0.00184 0.00000 0.00475 0.00475 2.02675 R15 2.02201 0.00299 0.00000 0.00772 0.00772 2.02972 A1 1.91063 0.00816 0.00000 0.04006 0.03992 1.95056 A2 1.91063 -0.00314 0.00000 -0.01343 -0.01363 1.89700 A3 1.91063 -0.00047 0.00000 0.00443 0.00444 1.91507 A4 1.91063 -0.00106 0.00000 0.00304 0.00299 1.91362 A5 1.91063 -0.00364 0.00000 -0.01718 -0.01744 1.89320 A6 1.91063 0.00015 0.00000 -0.01692 -0.01701 1.89362 A7 1.91063 0.01064 0.00000 0.05137 0.05120 1.96183 A8 1.91063 -0.00117 0.00000 0.00135 0.00136 1.91200 A9 1.91063 -0.00384 0.00000 -0.01595 -0.01625 1.89438 A10 1.91063 -0.00443 0.00000 -0.02037 -0.02068 1.88996 A11 1.91063 -0.00174 0.00000 0.00126 0.00117 1.91180 A12 1.91063 0.00053 0.00000 -0.01767 -0.01786 1.89277 A13 2.09440 0.01602 0.00000 0.06819 0.06818 2.16258 A14 2.09440 -0.01215 0.00000 -0.05776 -0.05776 2.03663 A15 2.09440 -0.00387 0.00000 -0.01042 -0.01043 2.08397 A16 2.09440 0.00406 0.00000 0.02320 0.02320 2.11760 A17 2.09440 0.00282 0.00000 0.01609 0.01609 2.11049 A18 2.09440 -0.00687 0.00000 -0.03930 -0.03930 2.05510 A19 2.09440 0.00404 0.00000 0.02309 0.02309 2.11749 A20 2.09440 0.00282 0.00000 0.01614 0.01614 2.11054 A21 2.09440 -0.00686 0.00000 -0.03923 -0.03923 2.05516 A22 2.09440 0.01529 0.00000 0.06509 0.06501 2.15941 A23 2.09440 -0.01203 0.00000 -0.05762 -0.05770 2.03669 A24 2.09440 -0.00326 0.00000 -0.00747 -0.00756 2.08684 D1 3.07265 0.00034 0.00000 0.01761 0.01758 3.09023 D2 -1.11614 0.00072 0.00000 0.02495 0.02515 -1.09099 D3 0.97826 -0.00170 0.00000 -0.00563 -0.00545 0.97281 D4 -1.11614 0.00211 0.00000 0.03764 0.03745 -1.07868 D5 0.97826 0.00249 0.00000 0.04498 0.04503 1.02328 D6 3.07265 0.00007 0.00000 0.01440 0.01442 3.08708 D7 0.97826 0.00009 0.00000 0.01141 0.01119 0.98944 D8 3.07265 0.00047 0.00000 0.01875 0.01876 3.09141 D9 -1.11614 -0.00195 0.00000 -0.01183 -0.01184 -1.12798 D10 -2.03994 -0.00009 0.00000 0.01737 0.01742 -2.02252 D11 1.10165 -0.00074 0.00000 -0.00668 -0.00637 1.09528 D12 2.14885 -0.00059 0.00000 0.00742 0.00722 2.15606 D13 -0.99274 -0.00125 0.00000 -0.01663 -0.01657 -1.00932 D14 0.05445 0.00210 0.00000 0.03680 0.03656 0.09101 D15 -3.08714 0.00145 0.00000 0.01275 0.01277 -3.07437 D16 2.50472 -0.00018 0.00000 -0.03989 -0.04015 2.46457 D17 -0.63687 -0.00029 0.00000 -0.04425 -0.04447 -0.68134 D18 0.41033 -0.00255 0.00000 -0.06053 -0.06040 0.34993 D19 -2.73127 -0.00266 0.00000 -0.06489 -0.06471 -2.79598 D20 -1.68407 0.00058 0.00000 -0.02718 -0.02711 -1.71118 D21 1.45752 0.00046 0.00000 -0.03154 -0.03143 1.42609 D22 3.14159 -0.00043 0.00000 -0.01102 -0.01106 3.13053 D23 0.00000 -0.00049 0.00000 -0.01252 -0.01255 -0.01255 D24 0.00000 -0.00031 0.00000 -0.00666 -0.00663 -0.00663 D25 -3.14159 -0.00037 0.00000 -0.00816 -0.00812 3.13347 D26 3.14159 -0.00086 0.00000 -0.02488 -0.02507 3.11652 D27 0.00000 -0.00021 0.00000 -0.00083 -0.00064 -0.00064 D28 0.00000 -0.00075 0.00000 -0.02225 -0.02244 -0.02244 D29 -3.14159 -0.00010 0.00000 0.00180 0.00199 -3.13960 Item Value Threshold Converged? Maximum Force 0.042764 0.000450 NO RMS Force 0.009098 0.000300 NO Maximum Displacement 0.134359 0.001800 NO RMS Displacement 0.042091 0.001200 NO Predicted change in Energy=-7.968714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322999 0.717444 0.207338 2 6 0 -0.262026 0.199524 1.550797 3 6 0 -1.784279 0.246770 1.577751 4 6 0 -2.537091 -0.681511 2.124724 5 6 0 2.561893 1.826953 0.133248 6 6 0 1.841243 0.731405 0.222723 7 1 0 -0.027716 0.076472 -0.594675 8 1 0 0.048858 -0.824992 1.710222 9 1 0 -2.248596 1.100280 1.120191 10 1 0 -3.607074 -0.601273 2.128925 11 1 0 3.633701 1.794209 0.170967 12 1 0 2.331379 -0.217665 0.335354 13 1 0 2.095154 2.786169 0.022157 14 1 0 -2.099401 -1.547647 2.581806 15 1 0 0.134015 0.807645 2.356581 16 1 0 -0.027326 1.724297 0.020344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554148 0.000000 3 C 2.557378 1.523225 0.000000 4 C 3.716660 2.506300 1.314386 0.000000 5 C 2.499829 3.554221 4.844871 6.021462 0.000000 6 C 1.518386 2.543701 3.900690 4.978328 1.314369 7 H 1.084930 2.161734 2.798920 3.777120 3.209381 8 H 2.170927 1.082450 2.127584 2.622886 3.979322 9 H 2.755533 2.223341 1.073979 2.065695 4.964163 10 H 4.569134 3.487816 2.084599 1.072995 6.923522 11 H 3.481594 4.429858 5.807591 6.930010 1.072972 12 H 2.219101 2.894322 4.324106 5.207591 2.067474 13 H 2.730283 3.818870 4.890646 6.156565 1.072511 14 H 4.078818 2.737067 2.080231 1.072701 6.253881 15 H 2.159420 1.084411 2.144996 3.066945 3.446272 16 H 1.082334 2.173086 2.774074 4.063896 2.593712 6 7 8 9 10 6 C 0.000000 7 H 2.142448 0.000000 8 H 2.801370 2.476097 0.000000 9 H 4.203368 2.986848 3.055013 0.000000 10 H 5.924002 4.548532 3.686624 2.399644 0.000000 11 H 2.084500 4.116164 4.699003 5.998666 7.874056 12 H 1.074083 2.552803 2.732950 4.830023 6.215246 13 H 2.080085 3.497073 4.480779 4.787073 6.959069 14 H 5.127185 4.125491 2.428354 3.028216 1.836791 15 H 2.733824 3.044780 1.757992 2.700210 4.004076 16 H 2.125639 1.758857 3.059472 2.555993 4.761196 11 12 13 14 15 11 H 0.000000 12 H 2.402229 0.000000 13 H 1.836643 3.029342 0.000000 14 H 7.060355 5.142685 6.551951 0.000000 15 H 4.242407 3.156743 3.634578 3.253656 0.000000 16 H 3.664792 3.071472 2.373288 4.643296 2.514813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603763 0.322118 0.501427 2 6 0 0.559593 -0.332655 -0.294343 3 6 0 1.874530 0.416763 -0.122504 4 6 0 3.044401 -0.171596 -0.009162 5 6 0 -2.959722 0.163617 -0.319231 6 6 0 -1.921513 -0.393610 0.263166 7 1 0 -0.360208 0.295562 1.558332 8 1 0 0.702150 -1.350800 0.044416 9 1 0 1.819156 1.489059 -0.099135 10 1 0 3.947099 0.398022 0.100336 11 1 0 -3.865681 -0.385739 -0.488688 12 1 0 -1.977386 -1.419073 0.577740 13 1 0 -2.927146 1.185377 -0.643615 14 1 0 3.127116 -1.241028 -0.021904 15 1 0 0.289432 -0.355008 -1.344324 16 1 0 -0.715687 1.355799 0.200720 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7081270 1.3288714 1.3046598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1874561317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690710247 A.U. after 11 cycles Convg = 0.2909D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005549911 -0.003359509 0.002084796 2 6 -0.006179997 0.002202951 -0.003790192 3 6 0.006405869 -0.000182956 -0.001146719 4 6 -0.000078304 0.000743042 -0.001593566 5 6 0.000660499 -0.001544687 0.000478876 6 6 -0.006192710 -0.000304180 0.001553280 7 1 -0.001156083 0.000514687 -0.000669804 8 1 0.003115195 -0.000311009 0.001633779 9 1 0.000762331 0.002847676 -0.000134129 10 1 -0.000149385 -0.001771774 0.001291869 11 1 0.000184301 0.002227939 -0.000700858 12 1 -0.000719269 -0.002435113 0.000047055 13 1 0.001972315 0.002503915 -0.000121983 14 1 -0.002152499 -0.002192502 0.001127629 15 1 0.000679110 0.000474109 0.000402691 16 1 -0.002701286 0.000587411 -0.000462724 ------------------------------------------------------------------- Cartesian Forces: Max 0.006405869 RMS 0.002339965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004810270 RMS 0.001775136 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.01D-03 DEPred=-7.97D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7446D-01 Trust test= 1.01D+00 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01244 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02689 0.04017 Eigenvalues --- 0.04082 0.05289 0.05335 0.09060 0.09161 Eigenvalues --- 0.12674 0.12801 0.14621 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20870 0.22000 Eigenvalues --- 0.22001 0.23081 0.27676 0.28519 0.28975 Eigenvalues --- 0.36657 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37422 Eigenvalues --- 0.53929 0.60976 RFO step: Lambda=-1.89026906D-03 EMin= 2.35944318D-03 Quartic linear search produced a step of 0.05254. Iteration 1 RMS(Cart)= 0.08904002 RMS(Int)= 0.00296499 Iteration 2 RMS(Cart)= 0.00467579 RMS(Int)= 0.00003807 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00003654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93691 -0.00342 0.00140 -0.01197 -0.01057 2.92635 R2 2.86933 -0.00408 -0.00215 -0.01554 -0.01769 2.85164 R3 2.05022 0.00056 0.00148 0.00210 0.00358 2.05380 R4 2.04532 0.00150 0.00122 0.00462 0.00584 2.05116 R5 2.87848 -0.00481 -0.00167 -0.01805 -0.01972 2.85876 R6 2.04553 0.00143 0.00124 0.00442 0.00566 2.05120 R7 2.04924 0.00081 0.00143 0.00277 0.00420 2.05344 R8 2.48383 0.00398 -0.00405 0.00618 0.00213 2.48596 R9 2.02953 0.00199 0.00040 0.00570 0.00609 2.03562 R10 2.02767 0.00002 0.00030 0.00016 0.00046 2.02813 R11 2.02711 0.00137 0.00027 0.00393 0.00419 2.03131 R12 2.48380 0.00422 -0.00405 0.00665 0.00259 2.48639 R13 2.02762 0.00009 0.00030 0.00036 0.00065 2.02828 R14 2.02675 0.00139 0.00025 0.00398 0.00423 2.03098 R15 2.02972 0.00183 0.00041 0.00525 0.00565 2.03537 A1 1.95056 -0.00249 0.00210 -0.00907 -0.00696 1.94360 A2 1.89700 0.00079 -0.00072 -0.00125 -0.00199 1.89501 A3 1.91507 -0.00053 0.00023 -0.00623 -0.00600 1.90907 A4 1.91362 0.00072 0.00016 0.00356 0.00369 1.91731 A5 1.89320 0.00253 -0.00092 0.02422 0.02329 1.91648 A6 1.89362 -0.00100 -0.00089 -0.01146 -0.01245 1.88117 A7 1.96183 -0.00246 0.00269 -0.00858 -0.00590 1.95593 A8 1.91200 -0.00034 0.00007 -0.00361 -0.00356 1.90844 A9 1.89438 0.00083 -0.00085 -0.00124 -0.00212 1.89226 A10 1.88996 0.00245 -0.00109 0.02387 0.02277 1.91273 A11 1.91180 0.00062 0.00006 0.00178 0.00182 1.91363 A12 1.89277 -0.00108 -0.00094 -0.01259 -0.01360 1.87917 A13 2.16258 0.00239 0.00358 0.01233 0.01589 2.17847 A14 2.03663 -0.00298 -0.00304 -0.01801 -0.02107 2.01556 A15 2.08397 0.00059 -0.00055 0.00564 0.00507 2.08903 A16 2.11760 0.00094 0.00122 0.00640 0.00762 2.12522 A17 2.11049 0.00254 0.00085 0.01658 0.01742 2.12791 A18 2.05510 -0.00348 -0.00206 -0.02298 -0.02504 2.03006 A19 2.11749 0.00116 0.00121 0.00781 0.00900 2.12649 A20 2.11054 0.00233 0.00085 0.01524 0.01606 2.12660 A21 2.05516 -0.00349 -0.00206 -0.02302 -0.02510 2.03006 A22 2.15941 0.00296 0.00342 0.01505 0.01841 2.17782 A23 2.03669 -0.00325 -0.00303 -0.01911 -0.02220 2.01449 A24 2.08684 0.00030 -0.00040 0.00449 0.00403 2.09087 D1 3.09023 0.00016 0.00092 0.04271 0.04363 3.13386 D2 -1.09099 0.00141 0.00132 0.06479 0.06610 -1.02488 D3 0.97281 0.00040 -0.00029 0.04683 0.04656 1.01936 D4 -1.07868 0.00001 0.00197 0.04055 0.04251 -1.03618 D5 1.02328 0.00125 0.00237 0.06264 0.06498 1.08826 D6 3.08708 0.00024 0.00076 0.04468 0.04543 3.13251 D7 0.98944 -0.00105 0.00059 0.02233 0.02293 1.01238 D8 3.09141 0.00020 0.00099 0.04442 0.04540 3.13681 D9 -1.12798 -0.00081 -0.00062 0.02646 0.02586 -1.10212 D10 -2.02252 0.00006 0.00092 0.00015 0.00113 -2.02140 D11 1.09528 0.00034 -0.00033 0.02143 0.02106 1.11634 D12 2.15606 0.00020 0.00038 0.00522 0.00567 2.16174 D13 -1.00932 0.00048 -0.00087 0.02650 0.02560 -0.98371 D14 0.09101 -0.00048 0.00192 0.00282 0.00476 0.09578 D15 -3.07437 -0.00020 0.00067 0.02410 0.02469 -3.04968 D16 2.46457 -0.00073 -0.00211 -0.16133 -0.16348 2.30109 D17 -0.68134 -0.00090 -0.00234 -0.17371 -0.17602 -0.85736 D18 0.34993 -0.00040 -0.00317 -0.16762 -0.17082 0.17911 D19 -2.79598 -0.00058 -0.00340 -0.18001 -0.18336 -2.97934 D20 -1.71118 -0.00088 -0.00142 -0.16731 -0.16877 -1.87996 D21 1.42609 -0.00105 -0.00165 -0.17969 -0.18132 1.24478 D22 3.13053 -0.00033 -0.00058 -0.01465 -0.01529 3.11525 D23 -0.01255 -0.00023 -0.00066 -0.01105 -0.01176 -0.02431 D24 -0.00663 -0.00014 -0.00035 -0.00190 -0.00219 -0.00883 D25 3.13347 -0.00004 -0.00043 0.00171 0.00133 3.13481 D26 3.11652 0.00054 -0.00132 0.02625 0.02500 3.14152 D27 -0.00064 0.00029 -0.00003 0.00469 0.00459 0.00395 D28 -0.02244 0.00018 -0.00118 0.01322 0.01211 -0.01033 D29 -3.13960 -0.00006 0.00010 -0.00834 -0.00831 3.13527 Item Value Threshold Converged? Maximum Force 0.004810 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.326776 0.001800 NO RMS Displacement 0.088989 0.001200 NO Predicted change in Energy=-1.202753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308022 0.722288 0.233457 2 6 0 -0.259736 0.261892 1.598634 3 6 0 -1.772431 0.265227 1.615327 4 6 0 -2.521003 -0.726699 2.046943 5 6 0 2.567272 1.795876 0.104383 6 6 0 1.817040 0.723264 0.237913 7 1 0 -0.058378 0.050409 -0.538239 8 1 0 0.104505 -0.736046 1.821440 9 1 0 -2.237917 1.167134 1.254425 10 1 0 -3.592259 -0.662529 2.058559 11 1 0 3.639186 1.741944 0.114530 12 1 0 2.279657 -0.241035 0.365195 13 1 0 2.140669 2.773114 -0.030155 14 1 0 -2.094689 -1.644692 2.408884 15 1 0 0.115541 0.929669 2.369359 16 1 0 -0.059747 1.718267 0.007797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548555 0.000000 3 C 2.539046 1.512791 0.000000 4 C 3.659464 2.508310 1.315511 0.000000 5 C 2.504688 3.546529 4.843435 6.002289 0.000000 6 C 1.509026 2.525356 3.871869 4.918699 1.315741 7 H 1.086823 2.156733 2.760792 3.653982 3.217709 8 H 2.165606 1.085446 2.137269 2.635191 3.927357 9 H 2.778861 2.202532 1.077202 2.072396 4.980739 10 H 4.523374 3.488810 2.090206 1.073239 6.913927 11 H 3.485757 4.426592 5.806779 6.912044 1.073318 12 H 2.198338 2.867546 4.270661 5.109841 2.073584 13 H 2.762965 3.836814 4.930463 6.188232 1.074749 14 H 4.013490 2.767421 2.093173 1.074921 6.235553 15 H 2.154561 1.086635 2.138804 3.130315 3.448393 16 H 1.085426 2.166054 2.762022 4.024147 2.629939 6 7 8 9 10 6 C 0.000000 7 H 2.138303 0.000000 8 H 2.751349 2.492614 0.000000 9 H 4.203926 3.034981 3.070919 0.000000 10 H 5.873304 4.442967 3.705090 2.414237 0.000000 11 H 2.091207 4.118176 4.641977 6.014159 7.864766 12 H 1.077074 2.523398 2.664014 4.814784 6.125727 13 H 2.092482 3.536535 4.459661 4.837493 7.002345 14 H 5.061814 3.963012 2.450956 3.042968 1.824852 15 H 2.735098 3.042609 1.753551 2.615001 4.047156 16 H 2.136660 1.754967 3.056130 2.569485 4.727839 11 12 13 14 15 11 H 0.000000 12 H 2.417304 0.000000 13 H 1.824774 3.043142 0.000000 14 H 7.043486 5.028103 6.588185 0.000000 15 H 4.261469 3.173423 3.641030 3.393230 0.000000 16 H 3.700548 3.072362 2.440486 4.606051 2.495914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582284 0.290779 0.503505 2 6 0 0.550259 -0.277739 -0.386528 3 6 0 1.869645 0.421112 -0.142881 4 6 0 3.017737 -0.189695 0.055537 5 6 0 -2.965812 0.167352 -0.256112 6 6 0 -1.892568 -0.409856 0.240024 7 1 0 -0.299727 0.165515 1.545453 8 1 0 0.660119 -1.340248 -0.193657 9 1 0 1.832907 1.497629 -0.154093 10 1 0 3.930449 0.356040 0.200359 11 1 0 -3.875044 -0.377515 -0.424726 12 1 0 -1.913423 -1.458620 0.484458 13 1 0 -2.983317 1.212448 -0.506218 14 1 0 3.094498 -1.261596 0.079828 15 1 0 0.261078 -0.159638 -1.427297 16 1 0 -0.689395 1.354265 0.314623 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7044108 1.3409757 1.3185452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6393328779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691996570 A.U. after 11 cycles Convg = 0.5226D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200184 0.000359675 -0.000603862 2 6 -0.001420328 -0.001356969 0.000298385 3 6 0.002008503 0.001178731 0.000698483 4 6 -0.000468088 -0.000944564 -0.000662951 5 6 0.000369924 0.000239922 -0.000326082 6 6 -0.000498628 -0.000824458 -0.001194825 7 1 0.000231321 0.000491974 0.000316096 8 1 0.000173349 0.000601264 0.000791351 9 1 -0.000017162 0.000160018 0.000742875 10 1 -0.000151370 -0.000279407 -0.000417660 11 1 0.000049376 0.000106257 0.000451636 12 1 0.000177510 0.000247650 0.000257157 13 1 0.000022418 -0.000085598 0.000095412 14 1 -0.000055390 0.000345441 0.000171727 15 1 -0.000251722 0.000157172 -0.000500618 16 1 0.000030472 -0.000397107 -0.000117123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008503 RMS 0.000611073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001309519 RMS 0.000363984 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.29D-03 DEPred=-1.20D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 4.59D-01 DXNew= 8.4853D-01 1.3773D+00 Trust test= 1.07D+00 RLast= 4.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00242 0.01263 0.01330 Eigenvalues --- 0.02681 0.02682 0.02685 0.02782 0.03991 Eigenvalues --- 0.04079 0.05313 0.05355 0.09017 0.09184 Eigenvalues --- 0.12644 0.12765 0.15182 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16109 0.20720 0.21997 Eigenvalues --- 0.22036 0.22966 0.27340 0.28568 0.29765 Eigenvalues --- 0.37069 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37297 0.37398 Eigenvalues --- 0.53935 0.60458 RFO step: Lambda=-6.38547549D-04 EMin= 1.83759686D-03 Quartic linear search produced a step of 0.35543. Iteration 1 RMS(Cart)= 0.09655282 RMS(Int)= 0.00833608 Iteration 2 RMS(Cart)= 0.01345543 RMS(Int)= 0.00010211 Iteration 3 RMS(Cart)= 0.00014531 RMS(Int)= 0.00004978 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92635 0.00110 -0.00376 0.00650 0.00275 2.92909 R2 2.85164 0.00012 -0.00629 0.00302 -0.00327 2.84838 R3 2.05380 -0.00061 0.00127 -0.00254 -0.00127 2.05253 R4 2.05116 -0.00035 0.00208 -0.00200 0.00008 2.05124 R5 2.85876 -0.00131 -0.00701 -0.00307 -0.01008 2.84868 R6 2.05120 -0.00033 0.00201 -0.00191 0.00010 2.05130 R7 2.05344 -0.00035 0.00149 -0.00174 -0.00024 2.05320 R8 2.48596 0.00075 0.00076 0.00130 0.00205 2.48801 R9 2.03562 -0.00011 0.00217 -0.00123 0.00093 2.03655 R10 2.02813 0.00013 0.00016 0.00039 0.00056 2.02868 R11 2.03131 -0.00026 0.00149 -0.00149 0.00000 2.03131 R12 2.48639 0.00044 0.00092 0.00050 0.00142 2.48781 R13 2.02828 0.00005 0.00023 0.00008 0.00032 2.02859 R14 2.03098 -0.00010 0.00150 -0.00094 0.00056 2.03154 R15 2.03537 -0.00012 0.00201 -0.00120 0.00081 2.03619 A1 1.94360 0.00017 -0.00247 0.00266 0.00018 1.94378 A2 1.89501 0.00005 -0.00071 0.00018 -0.00053 1.89448 A3 1.90907 0.00000 -0.00213 0.00256 0.00041 1.90948 A4 1.91731 -0.00020 0.00131 -0.00362 -0.00231 1.91500 A5 1.91648 0.00006 0.00828 -0.00123 0.00705 1.92353 A6 1.88117 -0.00009 -0.00443 -0.00062 -0.00508 1.87609 A7 1.95593 -0.00064 -0.00210 -0.00247 -0.00457 1.95136 A8 1.90844 0.00025 -0.00126 0.00364 0.00237 1.91081 A9 1.89226 0.00026 -0.00075 0.00088 0.00011 1.89237 A10 1.91273 0.00033 0.00809 0.00046 0.00856 1.92129 A11 1.91363 0.00005 0.00065 -0.00212 -0.00149 1.91214 A12 1.87917 -0.00023 -0.00483 -0.00030 -0.00515 1.87402 A13 2.17847 0.00023 0.00565 -0.00078 0.00471 2.18317 A14 2.01556 -0.00003 -0.00749 0.00319 -0.00447 2.01110 A15 2.08903 -0.00019 0.00180 -0.00187 -0.00023 2.08880 A16 2.12522 0.00017 0.00271 0.00030 0.00300 2.12822 A17 2.12791 -0.00013 0.00619 -0.00357 0.00261 2.13052 A18 2.03006 -0.00004 -0.00890 0.00328 -0.00563 2.02443 A19 2.12649 0.00008 0.00320 -0.00058 0.00256 2.12904 A20 2.12660 -0.00006 0.00571 -0.00274 0.00291 2.12951 A21 2.03006 -0.00002 -0.00892 0.00352 -0.00546 2.02460 A22 2.17782 0.00012 0.00654 -0.00190 0.00449 2.18230 A23 2.01449 0.00020 -0.00789 0.00483 -0.00321 2.01128 A24 2.09087 -0.00032 0.00143 -0.00305 -0.00177 2.08910 D1 3.13386 0.00005 0.01551 0.00670 0.02221 -3.12711 D2 -1.02488 0.00021 0.02349 0.00817 0.03166 -0.99322 D3 1.01936 0.00022 0.01655 0.01033 0.02687 1.04624 D4 -1.03618 -0.00006 0.01511 0.00399 0.01910 -1.01708 D5 1.08826 0.00010 0.02310 0.00546 0.02855 1.11681 D6 3.13251 0.00011 0.01615 0.00762 0.02376 -3.12691 D7 1.01238 -0.00014 0.00815 0.00478 0.01294 1.02532 D8 3.13681 0.00002 0.01614 0.00625 0.02239 -3.12398 D9 -1.10212 0.00003 0.00919 0.00841 0.01760 -1.08452 D10 -2.02140 0.00015 0.00040 0.01791 0.01832 -2.00307 D11 1.11634 -0.00020 0.00748 -0.01974 -0.01228 1.10406 D12 2.16174 0.00011 0.00202 0.01837 0.02041 2.18214 D13 -0.98371 -0.00024 0.00910 -0.01929 -0.01020 -0.99391 D14 0.09578 0.00031 0.00169 0.02206 0.02376 0.11954 D15 -3.04968 -0.00004 0.00878 -0.01560 -0.00684 -3.05652 D16 2.30109 -0.00066 -0.05810 -0.17533 -0.23343 2.06766 D17 -0.85736 -0.00030 -0.06256 -0.13766 -0.20022 -1.05758 D18 0.17911 -0.00077 -0.06071 -0.17862 -0.23933 -0.06022 D19 -2.97934 -0.00041 -0.06517 -0.14095 -0.20612 3.09772 D20 -1.87996 -0.00072 -0.05999 -0.17727 -0.23725 -2.11721 D21 1.24478 -0.00035 -0.06445 -0.13960 -0.20405 1.04073 D22 3.11525 0.00062 -0.00543 0.04112 0.03569 -3.13225 D23 -0.02431 0.00044 -0.00418 0.03212 0.02794 0.00364 D24 -0.00883 0.00024 -0.00078 0.00193 0.00115 -0.00768 D25 3.13481 0.00006 0.00047 -0.00707 -0.00660 3.12821 D26 3.14152 -0.00058 0.00889 -0.04058 -0.03167 3.10985 D27 0.00395 -0.00021 0.00163 -0.00141 0.00020 0.00414 D28 -0.01033 -0.00011 0.00430 -0.01651 -0.01218 -0.02252 D29 3.13527 0.00025 -0.00295 0.02266 0.01969 -3.12822 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.456480 0.001800 NO RMS Displacement 0.107330 0.001200 NO Predicted change in Energy=-5.295208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292600 0.708730 0.262372 2 6 0 -0.252061 0.320707 1.660697 3 6 0 -1.759144 0.303781 1.689659 4 6 0 -2.499288 -0.753994 1.947971 5 6 0 2.556787 1.764577 0.057013 6 6 0 1.799703 0.703038 0.238992 7 1 0 -0.087946 -0.001580 -0.465891 8 1 0 0.137111 -0.652353 1.943554 9 1 0 -2.233514 1.244394 1.462399 10 1 0 -3.571941 -0.710550 1.946938 11 1 0 3.628624 1.708924 0.077908 12 1 0 2.258356 -0.255238 0.418876 13 1 0 2.138757 2.740302 -0.113092 14 1 0 -2.066902 -1.713362 2.167325 15 1 0 0.117575 1.041071 2.385225 16 1 0 -0.082983 1.689635 -0.011492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550009 0.000000 3 C 2.531952 1.507457 0.000000 4 C 3.574274 2.507496 1.316596 0.000000 5 C 2.506697 3.542059 4.840115 5.956745 0.000000 6 C 1.507296 2.525303 3.863837 4.850245 1.316493 7 H 1.086151 2.157123 2.744548 3.493913 3.222941 8 H 2.168662 1.085500 2.138794 2.638361 3.905818 9 H 2.847499 2.195148 1.077695 2.073638 5.019231 10 H 4.448234 3.488127 2.093153 1.073533 6.874545 11 H 3.487618 4.414984 5.796570 6.863994 1.073485 12 H 2.194977 2.859375 4.250612 5.022157 2.073561 13 H 2.770660 3.836245 4.937629 6.161943 1.075046 14 H 3.881060 2.772681 2.095650 1.074923 6.158569 15 H 2.155826 1.086506 2.132951 3.203345 3.448737 16 H 1.085467 2.167663 2.761163 3.955925 2.641722 6 7 8 9 10 6 C 0.000000 7 H 2.134612 0.000000 8 H 2.739860 2.505910 0.000000 9 H 4.249310 3.142327 3.073926 0.000000 10 H 5.811185 4.296813 3.709510 2.418258 0.000000 11 H 2.093492 4.127280 4.609439 6.041297 7.822740 12 H 1.077504 2.520375 2.642352 4.849199 6.044389 13 H 2.095081 3.549731 4.443702 4.882281 6.983135 14 H 4.950565 3.712182 2.456316 3.045161 1.821907 15 H 2.747751 3.042732 1.750182 2.533883 4.107651 16 H 2.140239 1.751203 3.058685 2.644877 4.665743 11 12 13 14 15 11 H 0.000000 12 H 2.419055 0.000000 13 H 1.822066 3.044759 0.000000 14 H 6.965395 4.887848 6.536283 0.000000 15 H 4.254082 3.182748 3.635127 3.522261 0.000000 16 H 3.712734 3.074023 2.459747 4.501507 2.491006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553955 0.212480 0.521347 2 6 0 0.543557 -0.191558 -0.495878 3 6 0 1.871499 0.442091 -0.168028 4 6 0 2.972395 -0.217132 0.126722 5 6 0 -2.962381 0.196546 -0.173460 6 6 0 -1.872130 -0.442161 0.196081 7 1 0 -0.231430 -0.086500 1.514479 8 1 0 0.640610 -1.272568 -0.513419 9 1 0 1.879291 1.519755 -0.170461 10 1 0 3.890762 0.287058 0.360964 11 1 0 -3.868865 -0.322245 -0.421477 12 1 0 -1.876693 -1.518238 0.251339 13 1 0 -2.995803 1.268129 -0.252951 14 1 0 3.004880 -1.291257 0.152438 15 1 0 0.225742 0.121758 -1.486495 16 1 0 -0.662408 1.292510 0.524882 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1446488 1.3572860 1.3391137 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9890524641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692452515 A.U. after 13 cycles Convg = 0.2451D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001324522 0.000408514 -0.002374238 2 6 0.001109958 -0.000763109 0.002459361 3 6 -0.001211372 -0.000050797 -0.001012754 4 6 0.000049239 -0.000285986 -0.000759660 5 6 -0.000117708 0.000460358 0.000633801 6 6 0.001284788 0.000450685 0.001717264 7 1 -0.000258409 -0.000120105 0.000478465 8 1 -0.000493989 0.000132476 -0.000305549 9 1 -0.000167608 -0.000393071 0.000733565 10 1 0.000081166 0.000474955 -0.000061164 11 1 -0.000062024 -0.000591683 -0.000451845 12 1 0.000167647 0.000339136 -0.000714802 13 1 -0.000445477 -0.000515611 -0.000262376 14 1 0.000542186 0.000551434 0.000384421 15 1 0.000281857 0.000068463 -0.000631077 16 1 0.000564268 -0.000165657 0.000166587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459361 RMS 0.000776975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001058579 RMS 0.000433455 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.56D-04 DEPred=-5.30D-04 R= 8.61D-01 SS= 1.41D+00 RLast= 5.50D-01 DXNew= 1.4270D+00 1.6513D+00 Trust test= 8.61D-01 RLast= 5.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.00238 0.00250 0.01261 0.01509 Eigenvalues --- 0.02663 0.02682 0.02689 0.03015 0.04040 Eigenvalues --- 0.04111 0.05350 0.05381 0.09011 0.09229 Eigenvalues --- 0.12660 0.12929 0.15530 0.15998 0.16000 Eigenvalues --- 0.16001 0.16009 0.16096 0.20801 0.21969 Eigenvalues --- 0.22002 0.23040 0.27527 0.28535 0.29590 Eigenvalues --- 0.36982 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37401 Eigenvalues --- 0.53946 0.61017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.73030471D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04521 -0.04521 Iteration 1 RMS(Cart)= 0.04400330 RMS(Int)= 0.00088607 Iteration 2 RMS(Cart)= 0.00126608 RMS(Int)= 0.00004198 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00004197 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92909 0.00073 0.00012 0.00322 0.00335 2.93244 R2 2.84838 0.00081 -0.00015 0.00290 0.00275 2.85113 R3 2.05253 -0.00015 -0.00006 -0.00071 -0.00077 2.05176 R4 2.05124 -0.00039 0.00000 -0.00122 -0.00121 2.05002 R5 2.84868 0.00069 -0.00046 0.00152 0.00107 2.84975 R6 2.05130 -0.00038 0.00000 -0.00118 -0.00117 2.05012 R7 2.05320 -0.00028 -0.00001 -0.00094 -0.00095 2.05225 R8 2.48801 -0.00106 0.00009 -0.00168 -0.00159 2.48642 R9 2.03655 -0.00042 0.00004 -0.00119 -0.00114 2.03540 R10 2.02868 -0.00006 0.00003 -0.00011 -0.00009 2.02860 R11 2.03131 -0.00020 0.00000 -0.00064 -0.00063 2.03068 R12 2.48781 -0.00087 0.00006 -0.00141 -0.00135 2.48646 R13 2.02859 -0.00004 0.00001 -0.00009 -0.00007 2.02852 R14 2.03154 -0.00025 0.00003 -0.00072 -0.00069 2.03085 R15 2.03619 -0.00035 0.00004 -0.00099 -0.00095 2.03524 A1 1.94378 -0.00017 0.00001 -0.00140 -0.00140 1.94238 A2 1.89448 -0.00038 -0.00002 -0.00232 -0.00235 1.89213 A3 1.90948 0.00028 0.00002 0.00057 0.00058 1.91006 A4 1.91500 0.00052 -0.00010 0.00515 0.00505 1.92005 A5 1.92353 -0.00037 0.00032 -0.00438 -0.00406 1.91947 A6 1.87609 0.00015 -0.00023 0.00255 0.00233 1.87842 A7 1.95136 -0.00093 -0.00021 -0.00614 -0.00635 1.94501 A8 1.91081 0.00030 0.00011 -0.00020 -0.00011 1.91071 A9 1.89237 -0.00015 0.00001 -0.00150 -0.00148 1.89089 A10 1.92129 0.00003 0.00039 -0.00162 -0.00125 1.92004 A11 1.91214 0.00070 -0.00007 0.00599 0.00592 1.91806 A12 1.87402 0.00009 -0.00023 0.00390 0.00366 1.87768 A13 2.18317 -0.00070 0.00021 -0.00299 -0.00279 2.18038 A14 2.01110 0.00076 -0.00020 0.00416 0.00394 2.01504 A15 2.08880 -0.00006 -0.00001 -0.00106 -0.00108 2.08772 A16 2.12822 -0.00019 0.00014 -0.00097 -0.00087 2.12735 A17 2.13052 -0.00058 0.00012 -0.00376 -0.00368 2.12684 A18 2.02443 0.00078 -0.00025 0.00481 0.00452 2.02894 A19 2.12904 -0.00028 0.00012 -0.00161 -0.00158 2.12746 A20 2.12951 -0.00046 0.00013 -0.00283 -0.00279 2.12672 A21 2.02460 0.00074 -0.00025 0.00464 0.00430 2.02890 A22 2.18230 -0.00059 0.00020 -0.00232 -0.00228 2.18002 A23 2.01128 0.00066 -0.00015 0.00412 0.00381 2.01509 A24 2.08910 -0.00006 -0.00008 -0.00077 -0.00102 2.08808 D1 -3.12711 -0.00008 0.00100 -0.01382 -0.01282 -3.13993 D2 -0.99322 -0.00045 0.00143 -0.02014 -0.01870 -1.01193 D3 1.04624 -0.00027 0.00122 -0.01643 -0.01522 1.03101 D4 -1.01708 0.00021 0.00086 -0.00982 -0.00895 -1.02603 D5 1.11681 -0.00017 0.00129 -0.01614 -0.01484 1.10197 D6 -3.12691 0.00002 0.00107 -0.01243 -0.01136 -3.13828 D7 1.02532 0.00032 0.00059 -0.00776 -0.00717 1.01814 D8 -3.12398 -0.00006 0.00101 -0.01408 -0.01306 -3.13704 D9 -1.08452 0.00013 0.00080 -0.01037 -0.00958 -1.09410 D10 -2.00307 -0.00028 0.00083 -0.00073 0.00007 -2.00300 D11 1.10406 0.00020 -0.00056 0.03431 0.03377 1.13782 D12 2.18214 -0.00004 0.00092 -0.00033 0.00057 2.18271 D13 -0.99391 0.00044 -0.00046 0.03471 0.03426 -0.95965 D14 0.11954 -0.00030 0.00107 -0.00396 -0.00290 0.11664 D15 -3.05652 0.00018 -0.00031 0.03108 0.03080 -3.02572 D16 2.06766 -0.00002 -0.01055 -0.07803 -0.08857 1.97910 D17 -1.05758 -0.00016 -0.00905 -0.08542 -0.09446 -1.15205 D18 -0.06022 0.00022 -0.01082 -0.07246 -0.08328 -0.14350 D19 3.09772 0.00007 -0.00932 -0.07985 -0.08918 3.00855 D20 -2.11721 -0.00033 -0.01073 -0.07985 -0.09058 -2.20779 D21 1.04073 -0.00048 -0.00923 -0.08724 -0.09648 0.94425 D22 -3.13225 -0.00012 0.00161 -0.00289 -0.00127 -3.13352 D23 0.00364 0.00036 0.00126 0.01456 0.01583 0.01947 D24 -0.00768 0.00004 0.00005 0.00486 0.00490 -0.00278 D25 3.12821 0.00051 -0.00030 0.02230 0.02200 -3.13298 D26 3.10985 0.00072 -0.00143 0.03400 0.03255 -3.14079 D27 0.00414 0.00021 0.00001 -0.00257 -0.00254 0.00161 D28 -0.02252 -0.00004 -0.00055 0.00720 0.00662 -0.01590 D29 -3.12822 -0.00055 0.00089 -0.02938 -0.02847 3.12650 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.186224 0.001800 NO RMS Displacement 0.044169 0.001200 NO Predicted change in Energy=-1.048650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293175 0.689349 0.278232 2 6 0 -0.247528 0.331997 1.688182 3 6 0 -1.755286 0.319532 1.713507 4 6 0 -2.496745 -0.751365 1.899595 5 6 0 2.545180 1.763834 0.046872 6 6 0 1.801738 0.698581 0.256167 7 1 0 -0.084283 -0.042500 -0.429414 8 1 0 0.136813 -0.637201 1.988014 9 1 0 -2.228826 1.273851 1.554900 10 1 0 -3.569241 -0.705265 1.901185 11 1 0 3.617489 1.714828 0.040838 12 1 0 2.273066 -0.254294 0.428826 13 1 0 2.112452 2.729118 -0.142631 14 1 0 -2.062396 -1.719588 2.068780 15 1 0 0.127919 1.066602 2.394441 16 1 0 -0.087794 1.660603 -0.019041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551779 0.000000 3 C 2.528432 1.508022 0.000000 4 C 3.533855 2.505463 1.315755 0.000000 5 C 2.505907 3.541648 4.832979 5.931258 0.000000 6 C 1.508752 2.526765 3.862633 4.824952 1.315779 7 H 1.085745 2.156643 2.741428 3.427353 3.225487 8 H 2.169686 1.084878 2.137926 2.637513 3.915767 9 H 2.886523 2.197816 1.077090 2.071738 5.030444 10 H 4.415561 3.486410 2.091856 1.073487 6.849895 11 H 3.486980 4.423158 5.797533 6.849887 1.073446 12 H 2.198433 2.878039 4.267001 5.016108 2.071902 13 H 2.765420 3.829826 4.920442 6.126104 1.074679 14 H 3.815462 2.765429 2.092497 1.074588 6.119811 15 H 2.155914 1.086005 2.137345 3.230903 3.440982 16 H 1.084825 2.169176 2.753312 3.911752 2.635820 6 7 8 9 10 6 C 0.000000 7 H 2.139228 0.000000 8 H 2.748742 2.499302 0.000000 9 H 4.273534 3.204583 3.071800 0.000000 10 H 5.790016 4.244512 3.707695 2.415269 0.000000 11 H 2.091907 4.124616 4.630188 6.055266 7.808126 12 H 1.077002 2.517643 2.672314 4.885725 6.041834 13 H 2.092525 3.548204 4.446898 4.883248 6.946495 14 H 4.905572 3.600907 2.452469 3.041784 1.824150 15 H 2.740314 3.041265 1.751629 2.510384 4.129383 16 H 2.138120 1.751850 3.059187 2.685310 4.626562 11 12 13 14 15 11 H 0.000000 12 H 2.415667 0.000000 13 H 1.824166 3.041892 0.000000 14 H 6.940378 4.861354 6.489274 0.000000 15 H 4.258725 3.195318 3.624784 3.558987 0.000000 16 H 3.706163 3.072633 2.449097 4.436637 2.494848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541358 0.156745 0.529421 2 6 0 0.543254 -0.153559 -0.536106 3 6 0 1.871283 0.456896 -0.164873 4 6 0 2.951481 -0.224509 0.151464 5 6 0 -2.955890 0.221603 -0.137961 6 6 0 -1.867843 -0.457439 0.155857 7 1 0 -0.205977 -0.235830 1.484537 8 1 0 0.646121 -1.228020 -0.645252 9 1 0 1.900409 1.533577 -0.159146 10 1 0 3.871490 0.261525 0.415526 11 1 0 -3.876281 -0.266287 -0.397058 12 1 0 -1.890654 -1.534039 0.137301 13 1 0 -2.976871 1.295878 -0.117266 14 1 0 2.964999 -1.299011 0.149963 15 1 0 0.208194 0.242533 -1.490177 16 1 0 -0.646985 1.231264 0.634756 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8710004 1.3652957 1.3484291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1441490244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692503950 A.U. after 11 cycles Convg = 0.3791D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053436 0.000478914 0.000057120 2 6 0.000244712 -0.000173323 0.000824467 3 6 -0.000404915 0.000912831 0.000451566 4 6 -0.000275428 -0.000460960 0.000624400 5 6 0.000196476 0.000420644 -0.000848467 6 6 -0.000006163 -0.000941031 -0.001544250 7 1 0.000241734 -0.000043667 0.000177442 8 1 -0.000054162 -0.000080109 -0.000303812 9 1 0.000012036 -0.000143776 -0.000414758 10 1 0.000078909 0.000029085 -0.000306093 11 1 -0.000042888 0.000006137 0.000535134 12 1 0.000002697 0.000141581 0.000669020 13 1 -0.000077050 0.000058052 0.000408513 14 1 0.000119465 -0.000087906 -0.000219175 15 1 -0.000094503 -0.000158349 -0.000250207 16 1 0.000005643 0.000041876 0.000139100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544250 RMS 0.000425665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000708894 RMS 0.000234137 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -5.14D-05 DEPred=-1.05D-04 R= 4.90D-01 Trust test= 4.90D-01 RLast= 2.39D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00194 0.00239 0.00253 0.01256 0.01710 Eigenvalues --- 0.02638 0.02682 0.02709 0.03790 0.04050 Eigenvalues --- 0.04312 0.05266 0.05361 0.08951 0.09111 Eigenvalues --- 0.12632 0.12751 0.14738 0.15998 0.16000 Eigenvalues --- 0.16001 0.16012 0.16060 0.20694 0.21630 Eigenvalues --- 0.22006 0.23052 0.27353 0.28582 0.29488 Eigenvalues --- 0.36841 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37257 0.37422 Eigenvalues --- 0.53949 0.61253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.29920718D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66246 0.33871 -0.00118 Iteration 1 RMS(Cart)= 0.01135600 RMS(Int)= 0.00007194 Iteration 2 RMS(Cart)= 0.00009170 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93244 0.00054 -0.00113 0.00196 0.00083 2.93327 R2 2.85113 0.00008 -0.00093 0.00155 0.00062 2.85175 R3 2.05176 -0.00017 0.00026 -0.00053 -0.00027 2.05149 R4 2.05002 0.00000 0.00041 -0.00052 -0.00011 2.04992 R5 2.84975 0.00047 -0.00037 0.00246 0.00209 2.85184 R6 2.05012 -0.00003 0.00040 -0.00056 -0.00016 2.04996 R7 2.05225 -0.00030 0.00032 -0.00095 -0.00064 2.05162 R8 2.48642 0.00048 0.00054 0.00009 0.00063 2.48705 R9 2.03540 -0.00007 0.00039 -0.00063 -0.00024 2.03517 R10 2.02860 -0.00008 0.00003 -0.00026 -0.00023 2.02836 R11 2.03068 0.00009 0.00021 -0.00003 0.00019 2.03086 R12 2.48646 0.00042 0.00046 0.00022 0.00067 2.48714 R13 2.02852 -0.00005 0.00003 -0.00017 -0.00014 2.02838 R14 2.03085 0.00001 0.00023 -0.00027 -0.00003 2.03082 R15 2.03524 -0.00002 0.00032 -0.00044 -0.00012 2.03512 A1 1.94238 0.00050 0.00047 0.00038 0.00085 1.94324 A2 1.89213 -0.00015 0.00079 -0.00178 -0.00099 1.89114 A3 1.91006 -0.00019 -0.00020 -0.00025 -0.00044 1.90962 A4 1.92005 -0.00025 -0.00171 0.00119 -0.00052 1.91953 A5 1.91947 -0.00010 0.00138 -0.00178 -0.00040 1.91907 A6 1.87842 0.00018 -0.00079 0.00230 0.00151 1.87993 A7 1.94501 -0.00010 0.00214 -0.00323 -0.00109 1.94392 A8 1.91071 -0.00009 0.00004 -0.00139 -0.00134 1.90936 A9 1.89089 -0.00003 0.00050 -0.00083 -0.00034 1.89055 A10 1.92004 0.00005 0.00043 -0.00096 -0.00053 1.91951 A11 1.91806 0.00007 -0.00200 0.00343 0.00143 1.91949 A12 1.87768 0.00010 -0.00124 0.00321 0.00197 1.87965 A13 2.18038 -0.00041 0.00095 -0.00300 -0.00205 2.17833 A14 2.01504 0.00022 -0.00134 0.00268 0.00133 2.01637 A15 2.08772 0.00019 0.00037 0.00027 0.00063 2.08834 A16 2.12735 -0.00005 0.00030 -0.00087 -0.00056 2.12678 A17 2.12684 -0.00006 0.00125 -0.00182 -0.00057 2.12628 A18 2.02894 0.00012 -0.00153 0.00270 0.00118 2.03012 A19 2.12746 -0.00007 0.00054 -0.00116 -0.00061 2.12684 A20 2.12672 -0.00004 0.00095 -0.00138 -0.00043 2.12628 A21 2.02890 0.00012 -0.00146 0.00261 0.00116 2.03006 A22 2.18002 -0.00031 0.00078 -0.00240 -0.00161 2.17841 A23 2.01509 0.00016 -0.00129 0.00214 0.00087 2.01595 A24 2.08808 0.00016 0.00034 0.00025 0.00060 2.08868 D1 -3.13993 0.00007 0.00435 -0.00635 -0.00199 3.14126 D2 -1.01193 0.00001 0.00635 -0.01064 -0.00429 -1.01622 D3 1.03101 0.00006 0.00517 -0.00804 -0.00287 1.02814 D4 -1.02603 -0.00003 0.00304 -0.00580 -0.00276 -1.02879 D5 1.10197 -0.00009 0.00504 -0.01009 -0.00505 1.09692 D6 -3.13828 -0.00004 0.00386 -0.00750 -0.00363 3.14128 D7 1.01814 -0.00001 0.00244 -0.00419 -0.00176 1.01639 D8 -3.13704 -0.00007 0.00444 -0.00849 -0.00405 -3.14109 D9 -1.09410 -0.00002 0.00325 -0.00589 -0.00263 -1.09673 D10 -2.00300 0.00020 0.00000 0.00306 0.00306 -1.99993 D11 1.13782 -0.00030 -0.01141 -0.00330 -0.01472 1.12311 D12 2.18271 0.00023 -0.00017 0.00426 0.00410 2.18681 D13 -0.95965 -0.00026 -0.01158 -0.00210 -0.01368 -0.97333 D14 0.11664 0.00023 0.00101 0.00179 0.00280 0.11944 D15 -3.02572 -0.00026 -0.01040 -0.00457 -0.01498 -3.04070 D16 1.97910 -0.00009 0.02962 -0.00885 0.02076 1.99986 D17 -1.15205 0.00016 0.03165 -0.00312 0.02853 -1.12352 D18 -0.14350 0.00006 0.02783 -0.00428 0.02355 -0.11995 D19 3.00855 0.00031 0.02986 0.00145 0.03131 3.03986 D20 -2.20779 -0.00014 0.03030 -0.00971 0.02059 -2.18720 D21 0.94425 0.00011 0.03233 -0.00398 0.02835 0.97260 D22 -3.13352 0.00038 0.00047 0.00745 0.00792 -3.12560 D23 0.01947 -0.00007 -0.00531 0.00495 -0.00036 0.01911 D24 -0.00278 0.00013 -0.00165 0.00151 -0.00014 -0.00292 D25 -3.13298 -0.00033 -0.00743 -0.00099 -0.00842 -3.14140 D26 -3.14079 -0.00071 -0.01102 -0.00534 -0.01635 3.12605 D27 0.00161 -0.00020 0.00086 0.00127 0.00212 0.00372 D28 -0.01590 0.00010 -0.00225 0.00018 -0.00206 -0.01796 D29 3.12650 0.00061 0.00963 0.00679 0.01641 -3.14028 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.048279 0.001800 NO RMS Displacement 0.011363 0.001200 NO Predicted change in Energy=-3.118597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293196 0.690802 0.274256 2 6 0 -0.246361 0.326265 1.683291 3 6 0 -1.755241 0.318889 1.709617 4 6 0 -2.497895 -0.748650 1.911893 5 6 0 2.544824 1.765944 0.047125 6 6 0 1.802045 0.698367 0.249050 7 1 0 -0.086034 -0.037428 -0.435949 8 1 0 0.134195 -0.647067 1.974112 9 1 0 -2.227245 1.270134 1.530188 10 1 0 -3.570233 -0.702064 1.906565 11 1 0 3.617170 1.719402 0.052857 12 1 0 2.273625 -0.252893 0.429369 13 1 0 2.110893 2.732127 -0.134786 14 1 0 -2.063860 -1.714714 2.094328 15 1 0 0.133462 1.054654 2.393124 16 1 0 -0.086807 1.664317 -0.016587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552220 0.000000 3 C 2.528769 1.509128 0.000000 4 C 3.541760 2.505415 1.316088 0.000000 5 C 2.505463 3.541246 4.832019 5.935449 0.000000 6 C 1.509079 2.528137 3.864136 4.832017 1.316136 7 H 1.085600 2.156191 2.741654 3.440243 3.225976 8 H 2.169028 1.084793 2.138456 2.634784 3.917529 9 H 2.874998 2.199598 1.076964 2.072303 5.021747 10 H 4.419343 3.486465 2.091729 1.073363 6.851460 11 H 3.486523 4.418826 5.793884 6.851373 1.073371 12 H 2.199254 2.873687 4.265880 5.021061 2.072525 13 H 2.763756 3.827561 4.916557 6.127448 1.074662 14 H 3.828169 2.763666 2.092556 1.074686 6.127478 15 H 2.155807 1.085669 2.139095 3.226069 3.438650 16 H 1.084769 2.169199 2.752022 3.918518 2.634363 6 7 8 9 10 6 C 0.000000 7 H 2.139033 0.000000 8 H 2.750956 2.495707 0.000000 9 H 4.266546 3.187507 3.073943 0.000000 10 H 5.793957 4.250736 3.705452 2.415542 0.000000 11 H 2.091813 4.127845 4.628447 6.044960 7.807592 12 H 1.076939 2.522536 2.668102 4.877422 6.044381 13 H 2.092581 3.547904 4.446767 4.871243 6.945212 14 H 4.916628 3.623173 2.446582 3.042083 1.824795 15 H 2.740103 3.040473 1.752548 2.522702 4.127972 16 H 2.138080 1.752656 3.058467 2.670087 4.629528 11 12 13 14 15 11 H 0.000000 12 H 2.415952 0.000000 13 H 1.824744 3.042219 0.000000 14 H 6.945132 4.870604 6.493990 0.000000 15 H 4.249114 3.185328 3.621392 3.547802 0.000000 16 H 3.705038 3.073469 2.446237 4.447758 2.495378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543571 0.168156 0.528394 2 6 0 0.543359 -0.168117 -0.527490 3 6 0 1.870327 0.454601 -0.168540 4 6 0 2.956057 -0.219532 0.145822 5 6 0 -2.955917 0.219485 -0.146364 6 6 0 -1.870188 -0.454570 0.168365 7 1 0 -0.209520 -0.202039 1.492703 8 1 0 0.648405 -1.244948 -0.606073 9 1 0 1.891422 1.531344 -0.163084 10 1 0 3.872877 0.273296 0.407873 11 1 0 -3.872618 -0.273375 -0.408803 12 1 0 -1.890597 -1.531298 0.162200 13 1 0 -2.974023 1.293976 -0.152619 14 1 0 2.974214 -1.294049 0.151532 15 1 0 0.208606 0.202033 -1.491651 16 1 0 -0.649169 1.244922 0.606804 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9004304 1.3640739 1.3468638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1014671860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534776 A.U. after 10 cycles Convg = 0.7377D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130278 0.000091185 -0.000278061 2 6 -0.000097163 0.000012420 0.000352136 3 6 0.000129900 0.000054183 -0.000034948 4 6 -0.000005270 -0.000091102 -0.000002752 5 6 -0.000009505 0.000019545 0.000072457 6 6 -0.000081922 -0.000038442 -0.000001130 7 1 0.000034954 0.000023404 0.000004266 8 1 -0.000060848 -0.000006377 0.000005371 9 1 0.000074599 0.000009994 -0.000008914 10 1 -0.000012434 -0.000022235 0.000017535 11 1 0.000005382 0.000016639 0.000008423 12 1 -0.000009174 -0.000012779 -0.000049554 13 1 0.000004202 -0.000019514 -0.000071452 14 1 -0.000019408 0.000020072 0.000002914 15 1 -0.000072438 -0.000053239 -0.000008591 16 1 -0.000011153 -0.000003753 -0.000007701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352136 RMS 0.000080294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000332815 RMS 0.000055581 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 4 5 6 DE= -3.08D-05 DEPred=-3.12D-05 R= 9.88D-01 SS= 1.41D+00 RLast= 7.41D-02 DXNew= 2.4000D+00 2.2223D-01 Trust test= 9.88D-01 RLast= 7.41D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00194 0.00238 0.00252 0.01255 0.01705 Eigenvalues --- 0.02645 0.02682 0.02724 0.03896 0.04041 Eigenvalues --- 0.04352 0.05211 0.05367 0.08991 0.09180 Eigenvalues --- 0.12624 0.12778 0.14912 0.15995 0.16000 Eigenvalues --- 0.16008 0.16031 0.16059 0.20470 0.21389 Eigenvalues --- 0.22013 0.23111 0.27793 0.28529 0.28902 Eigenvalues --- 0.36754 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37237 0.37262 0.37424 Eigenvalues --- 0.53956 0.61235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.50191781D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96166 0.02271 0.01238 0.00325 Iteration 1 RMS(Cart)= 0.00128254 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93327 0.00033 -0.00009 0.00125 0.00116 2.93443 R2 2.85175 -0.00009 -0.00006 -0.00024 -0.00029 2.85145 R3 2.05149 -0.00003 0.00003 -0.00011 -0.00009 2.05140 R4 2.04992 0.00000 0.00002 -0.00002 0.00001 2.04992 R5 2.85184 -0.00017 -0.00006 -0.00045 -0.00052 2.85132 R6 2.04996 -0.00001 0.00002 -0.00006 -0.00004 2.04992 R7 2.05162 -0.00007 0.00004 -0.00023 -0.00019 2.05142 R8 2.48705 0.00010 -0.00001 0.00020 0.00020 2.48724 R9 2.03517 -0.00002 0.00002 -0.00009 -0.00006 2.03510 R10 2.02836 0.00001 0.00001 0.00001 0.00002 2.02838 R11 2.03086 -0.00003 0.00000 -0.00006 -0.00006 2.03080 R12 2.48714 0.00001 -0.00001 0.00005 0.00004 2.48718 R13 2.02838 0.00000 0.00001 0.00000 0.00001 2.02839 R14 2.03082 -0.00001 0.00001 -0.00003 -0.00002 2.03080 R15 2.03512 0.00000 0.00002 -0.00002 0.00000 2.03512 A1 1.94324 0.00003 -0.00001 0.00019 0.00017 1.94341 A2 1.89114 0.00001 0.00008 -0.00007 0.00001 1.89115 A3 1.90962 -0.00001 0.00001 0.00007 0.00007 1.90969 A4 1.91953 -0.00003 -0.00005 -0.00031 -0.00037 1.91917 A5 1.91907 0.00000 0.00006 0.00009 0.00015 1.91922 A6 1.87993 0.00000 -0.00008 0.00003 -0.00004 1.87989 A7 1.94392 -0.00008 0.00016 -0.00063 -0.00048 1.94345 A8 1.90936 0.00005 0.00005 0.00023 0.00027 1.90963 A9 1.89055 0.00007 0.00004 0.00056 0.00060 1.89115 A10 1.91951 -0.00002 0.00001 -0.00047 -0.00046 1.91905 A11 1.91949 -0.00001 -0.00014 -0.00001 -0.00016 1.91933 A12 1.87965 -0.00001 -0.00012 0.00038 0.00027 1.87991 A13 2.17833 -0.00001 0.00011 -0.00021 -0.00010 2.17823 A14 2.01637 -0.00007 -0.00010 -0.00029 -0.00039 2.01598 A15 2.08834 0.00008 -0.00001 0.00049 0.00049 2.08883 A16 2.12678 0.00003 0.00003 0.00013 0.00015 2.12694 A17 2.12628 0.00000 0.00007 -0.00011 -0.00004 2.12624 A18 2.03012 -0.00002 -0.00010 -0.00002 -0.00012 2.03000 A19 2.12684 0.00002 0.00004 0.00006 0.00010 2.12694 A20 2.12628 -0.00001 0.00005 -0.00011 -0.00006 2.12622 A21 2.03006 -0.00001 -0.00009 0.00005 -0.00004 2.03001 A22 2.17841 -0.00003 0.00008 -0.00024 -0.00015 2.17825 A23 2.01595 0.00000 -0.00008 0.00010 0.00002 2.01597 A24 2.08868 0.00002 0.00000 0.00014 0.00014 2.08882 D1 3.14126 0.00002 0.00020 0.00051 0.00071 -3.14121 D2 -1.01622 -0.00002 0.00035 -0.00035 0.00000 -1.01621 D3 1.02814 0.00004 0.00026 0.00055 0.00081 1.02895 D4 -1.02879 0.00000 0.00018 0.00019 0.00037 -1.02842 D5 1.09692 -0.00004 0.00033 -0.00067 -0.00034 1.09658 D6 3.14128 0.00002 0.00024 0.00023 0.00047 -3.14144 D7 1.01639 0.00000 0.00014 0.00023 0.00036 1.01675 D8 -3.14109 -0.00004 0.00029 -0.00063 -0.00035 -3.14144 D9 -1.09673 0.00002 0.00019 0.00027 0.00046 -1.09627 D10 -1.99993 -0.00001 -0.00018 -0.00162 -0.00180 -2.00173 D11 1.12311 0.00000 0.00008 -0.00160 -0.00153 1.12158 D12 2.18681 -0.00002 -0.00023 -0.00144 -0.00168 2.18513 D13 -0.97333 -0.00001 0.00002 -0.00143 -0.00140 -0.97474 D14 0.11944 0.00000 -0.00014 -0.00135 -0.00149 0.11795 D15 -3.04070 0.00001 0.00012 -0.00133 -0.00122 -3.04192 D16 1.99986 0.00000 0.00135 0.00018 0.00152 2.00138 D17 -1.12352 -0.00001 0.00103 0.00058 0.00161 -1.12190 D18 -0.11995 0.00000 0.00118 0.00063 0.00181 -0.11814 D19 3.03986 -0.00001 0.00086 0.00104 0.00190 3.04176 D20 -2.18720 0.00002 0.00140 0.00046 0.00186 -2.18535 D21 0.97260 0.00002 0.00108 0.00087 0.00195 0.97456 D22 -3.12560 -0.00001 -0.00040 0.00018 -0.00022 -3.12581 D23 0.01911 0.00000 -0.00032 0.00047 0.00014 0.01925 D24 -0.00292 -0.00001 -0.00007 -0.00025 -0.00032 -0.00324 D25 -3.14140 0.00001 0.00000 0.00004 0.00004 -3.14136 D26 3.12605 0.00000 0.00022 -0.00065 -0.00043 3.12561 D27 0.00372 -0.00002 -0.00004 -0.00067 -0.00071 0.00301 D28 -0.01796 -0.00006 0.00001 -0.00195 -0.00193 -0.01989 D29 -3.14028 -0.00007 -0.00025 -0.00197 -0.00222 3.14069 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005620 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-6.072833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293383 0.691829 0.274785 2 6 0 -0.246603 0.325941 1.683981 3 6 0 -1.755225 0.318550 1.709326 4 6 0 -2.497937 -0.749020 1.911903 5 6 0 2.545160 1.765902 0.046517 6 6 0 1.802076 0.698685 0.249358 7 1 0 -0.085920 -0.035615 -0.436116 8 1 0 0.133281 -0.647861 1.974027 9 1 0 -2.226745 1.269788 1.528791 10 1 0 -3.570296 -0.702694 1.906088 11 1 0 3.617503 1.719213 0.052468 12 1 0 2.273260 -0.252698 0.430050 13 1 0 2.111441 2.731721 -0.137760 14 1 0 -2.063878 -1.714835 2.095415 15 1 0 0.132578 1.053481 2.394870 16 1 0 -0.086345 1.665695 -0.015251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552833 0.000000 3 C 2.528644 1.508854 0.000000 4 C 3.542268 2.505194 1.316193 0.000000 5 C 2.505243 3.542417 4.832502 5.936104 0.000000 6 C 1.508923 2.528668 3.863988 4.832185 1.316158 7 H 1.085553 2.156700 2.741338 3.440925 3.225055 8 H 2.169752 1.084771 2.137867 2.633895 3.919019 9 H 2.873606 2.199067 1.076930 2.072657 5.021389 10 H 4.419712 3.486310 2.091922 1.073375 6.852064 11 H 3.486362 4.419769 5.794243 6.851882 1.073376 12 H 2.199125 2.873477 4.265157 5.020612 2.072625 13 H 2.763456 3.829737 4.917950 6.128870 1.074652 14 H 3.829282 2.763428 2.092603 1.074654 6.128356 15 H 2.156713 1.085567 2.138667 3.225194 3.441346 16 H 1.084772 2.169796 2.752114 3.919254 2.634136 6 7 8 9 10 6 C 0.000000 7 H 2.138598 0.000000 8 H 2.751825 2.496334 0.000000 9 H 4.265502 3.185603 3.073327 0.000000 10 H 5.794048 4.251093 3.704606 2.416230 0.000000 11 H 2.091894 4.127164 4.629820 6.044564 7.808073 12 H 1.076937 2.522518 2.668244 4.875986 6.043867 13 H 2.092559 3.546204 4.449082 4.871806 6.946557 14 H 4.917174 3.625017 2.445542 3.042296 1.824711 15 H 2.741592 3.041111 1.752620 2.522555 4.127267 16 H 2.138050 1.752593 3.059085 2.668731 4.630197 11 12 13 14 15 11 H 0.000000 12 H 2.416193 0.000000 13 H 1.824715 3.042261 0.000000 14 H 6.945820 4.870528 6.495554 0.000000 15 H 4.251441 3.185771 3.625824 3.546501 0.000000 16 H 3.704854 3.073476 2.445748 4.448992 2.496281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543934 0.170349 0.527128 2 6 0 0.543978 -0.169870 -0.527381 3 6 0 1.870292 0.454088 -0.169322 4 6 0 2.956259 -0.219059 0.146767 5 6 0 -2.956416 0.218621 -0.146550 6 6 0 -1.870154 -0.454101 0.169286 7 1 0 -0.210327 -0.196182 1.492937 8 1 0 0.649638 -1.246912 -0.601844 9 1 0 1.890447 1.530824 -0.166058 10 1 0 3.872944 0.274494 0.407973 11 1 0 -3.872914 -0.275273 -0.407768 12 1 0 -1.889912 -1.530851 0.166003 13 1 0 -2.975538 1.293079 -0.153656 14 1 0 2.974818 -1.293526 0.154492 15 1 0 0.210440 0.196801 -1.493176 16 1 0 -0.649750 1.247381 0.601525 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9054881 1.3638429 1.3466075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0937999481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535221 A.U. after 9 cycles Convg = 0.2261D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062447 -0.000004168 -0.000071699 2 6 -0.000022474 -0.000021146 0.000051751 3 6 -0.000046977 -0.000055882 -0.000024084 4 6 0.000015385 0.000063273 -0.000001169 5 6 0.000005666 -0.000032739 -0.000042240 6 6 -0.000007866 0.000039748 0.000042435 7 1 -0.000034245 -0.000015801 0.000022318 8 1 0.000028371 0.000010500 -0.000021261 9 1 -0.000008531 -0.000000245 0.000006909 10 1 -0.000001715 -0.000004420 0.000002347 11 1 0.000001796 0.000004354 -0.000009784 12 1 -0.000000316 0.000005842 0.000012080 13 1 0.000001629 0.000007222 0.000037362 14 1 0.000000748 0.000002308 -0.000004432 15 1 0.000018191 0.000007353 -0.000025577 16 1 -0.000012108 -0.000006199 0.000025046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071699 RMS 0.000027474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058244 RMS 0.000016083 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.45D-07 DEPred=-6.07D-07 R= 7.32D-01 Trust test= 7.32D-01 RLast= 6.94D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00196 0.00241 0.00252 0.01259 0.01729 Eigenvalues --- 0.02646 0.02682 0.03039 0.03903 0.04151 Eigenvalues --- 0.04360 0.05150 0.05361 0.08919 0.09994 Eigenvalues --- 0.12663 0.12780 0.14920 0.15915 0.16000 Eigenvalues --- 0.16000 0.16019 0.16162 0.20765 0.20861 Eigenvalues --- 0.22011 0.23011 0.27511 0.28165 0.29412 Eigenvalues --- 0.36654 0.37189 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37254 0.37288 0.37426 Eigenvalues --- 0.54290 0.61778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.50188641D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79722 0.20677 -0.00024 -0.00517 0.00143 Iteration 1 RMS(Cart)= 0.00044043 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93443 -0.00001 -0.00022 0.00031 0.00009 2.93452 R2 2.85145 0.00000 0.00008 -0.00011 -0.00003 2.85142 R3 2.05140 0.00001 0.00002 -0.00001 0.00001 2.05141 R4 2.04992 -0.00001 -0.00001 -0.00001 -0.00002 2.04991 R5 2.85132 0.00004 0.00013 -0.00008 0.00005 2.85137 R6 2.04992 -0.00001 0.00000 -0.00002 -0.00001 2.04991 R7 2.05142 -0.00001 0.00003 -0.00006 -0.00003 2.05140 R8 2.48724 -0.00006 -0.00005 -0.00003 -0.00008 2.48716 R9 2.03510 0.00000 0.00001 -0.00001 0.00000 2.03510 R10 2.02838 0.00000 -0.00001 0.00001 0.00001 2.02839 R11 2.03080 0.00000 0.00001 -0.00002 -0.00001 2.03079 R12 2.48718 -0.00001 -0.00001 -0.00001 -0.00002 2.48716 R13 2.02839 0.00000 0.00000 0.00001 0.00001 2.02839 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.03512 0.00000 0.00000 0.00000 -0.00001 2.03511 A1 1.94341 -0.00001 -0.00004 0.00003 -0.00001 1.94340 A2 1.89115 -0.00003 -0.00001 -0.00019 -0.00020 1.89094 A3 1.90969 -0.00002 -0.00002 -0.00018 -0.00020 1.90949 A4 1.91917 0.00003 0.00009 0.00015 0.00025 1.91941 A5 1.91922 0.00001 -0.00006 0.00015 0.00009 1.91931 A6 1.87989 0.00001 0.00003 0.00004 0.00007 1.87996 A7 1.94345 -0.00001 0.00007 -0.00015 -0.00007 1.94338 A8 1.90963 -0.00002 -0.00006 -0.00007 -0.00013 1.90950 A9 1.89115 -0.00002 -0.00013 -0.00006 -0.00018 1.89097 A10 1.91905 0.00003 0.00007 0.00016 0.00024 1.91929 A11 1.91933 0.00002 0.00006 0.00003 0.00009 1.91942 A12 1.87991 0.00000 -0.00003 0.00008 0.00006 1.87997 A13 2.17823 0.00002 -0.00001 0.00009 0.00009 2.17832 A14 2.01598 0.00000 0.00011 -0.00014 -0.00004 2.01595 A15 2.08883 -0.00002 -0.00010 0.00005 -0.00005 2.08878 A16 2.12694 0.00001 -0.00004 0.00010 0.00006 2.12700 A17 2.12624 -0.00001 -0.00001 -0.00002 -0.00003 2.12621 A18 2.03000 0.00000 0.00005 -0.00008 -0.00003 2.02998 A19 2.12694 0.00001 -0.00003 0.00008 0.00005 2.12699 A20 2.12622 0.00000 0.00000 -0.00001 -0.00001 2.12621 A21 2.03001 -0.00001 0.00004 -0.00007 -0.00004 2.02998 A22 2.17825 0.00002 0.00001 0.00007 0.00008 2.17834 A23 2.01597 -0.00001 0.00002 -0.00006 -0.00004 2.01593 A24 2.08882 -0.00001 -0.00003 -0.00001 -0.00004 2.08878 D1 -3.14121 -0.00001 -0.00023 -0.00021 -0.00044 3.14153 D2 -1.01621 0.00000 -0.00013 -0.00015 -0.00028 -1.01649 D3 1.02895 -0.00001 -0.00027 -0.00012 -0.00039 1.02857 D4 -1.02842 0.00001 -0.00015 -0.00013 -0.00028 -1.02869 D5 1.09658 0.00002 -0.00005 -0.00006 -0.00011 1.09647 D6 -3.14144 0.00000 -0.00019 -0.00003 -0.00022 3.14152 D7 1.01675 -0.00001 -0.00013 -0.00029 -0.00042 1.01633 D8 -3.14144 0.00001 -0.00003 -0.00023 -0.00025 3.14149 D9 -1.09627 -0.00001 -0.00017 -0.00020 -0.00036 -1.09664 D10 -2.00173 0.00000 0.00035 0.00004 0.00039 -2.00134 D11 1.12158 0.00000 0.00039 0.00021 0.00061 1.12219 D12 2.18513 0.00002 0.00033 0.00016 0.00049 2.18562 D13 -0.97474 0.00002 0.00037 0.00033 0.00071 -0.97403 D14 0.11795 -0.00002 0.00027 -0.00008 0.00019 0.11815 D15 -3.04192 -0.00001 0.00031 0.00010 0.00041 -3.04150 D16 2.00138 0.00000 -0.00022 0.00014 -0.00008 2.00130 D17 -1.12190 0.00000 -0.00028 -0.00007 -0.00035 -1.12225 D18 -0.11814 0.00002 -0.00024 0.00021 -0.00003 -0.11817 D19 3.04176 0.00001 -0.00030 0.00000 -0.00030 3.04146 D20 -2.18535 -0.00002 -0.00029 0.00000 -0.00030 -2.18564 D21 0.97456 -0.00002 -0.00035 -0.00022 -0.00057 0.97399 D22 -3.12581 0.00000 0.00002 -0.00017 -0.00015 -3.12596 D23 0.01925 -0.00001 -0.00001 -0.00021 -0.00022 0.01903 D24 -0.00324 0.00000 0.00008 0.00005 0.00013 -0.00311 D25 -3.14136 0.00000 0.00005 0.00001 0.00006 -3.14130 D26 3.12561 0.00001 0.00019 0.00004 0.00023 3.12585 D27 0.00301 0.00000 0.00014 -0.00014 0.00000 0.00302 D28 -0.01989 0.00004 0.00043 0.00051 0.00094 -0.01895 D29 3.14069 0.00003 0.00038 0.00033 0.00071 3.14140 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-7.467091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293470 0.691411 0.274624 2 6 0 -0.246497 0.325789 1.683946 3 6 0 -1.755149 0.318597 1.709269 4 6 0 -2.498076 -0.748762 1.911897 5 6 0 2.545026 1.766068 0.046586 6 6 0 1.802148 0.698695 0.249286 7 1 0 -0.085831 -0.036370 -0.435940 8 1 0 0.133496 -0.647941 1.974066 9 1 0 -2.226501 1.269952 1.528913 10 1 0 -3.570431 -0.702239 1.906191 11 1 0 3.617383 1.719606 0.052392 12 1 0 2.273548 -0.252625 0.429723 13 1 0 2.111114 2.731968 -0.136802 14 1 0 -2.064204 -1.714676 2.095296 15 1 0 0.132847 1.053514 2.394538 16 1 0 -0.086610 1.665096 -0.015531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552879 0.000000 3 C 2.528644 1.508882 0.000000 4 C 3.542244 2.505241 1.316151 0.000000 5 C 2.505273 3.542308 4.832308 5.936045 0.000000 6 C 1.508908 2.528685 3.863986 4.832321 1.316146 7 H 1.085558 2.156592 2.741268 3.440751 3.225372 8 H 2.169691 1.084765 2.138058 2.634236 3.918940 9 H 2.873710 2.199067 1.076930 2.072592 5.021046 10 H 4.419729 3.486370 2.091920 1.073379 6.851969 11 H 3.486397 4.419758 5.794150 6.851966 1.073379 12 H 2.199083 2.873720 4.265435 5.021094 2.072586 13 H 2.763507 3.829249 4.917350 6.128399 1.074651 14 H 3.829195 2.763470 2.092541 1.074648 6.128441 15 H 2.156607 1.085554 2.138744 3.225352 3.440816 16 H 1.084764 2.169684 2.751731 3.918783 2.634305 6 7 8 9 10 6 C 0.000000 7 H 2.138766 0.000000 8 H 2.751852 2.496047 0.000000 9 H 4.265418 3.185843 3.073445 0.000000 10 H 5.794182 4.251046 3.704947 2.416200 0.000000 11 H 2.091914 4.127434 4.629857 6.044277 7.808109 12 H 1.076933 2.522460 2.668538 4.876157 6.044353 13 H 2.092540 3.546794 4.448653 4.871037 6.946045 14 H 4.917396 3.624614 2.445917 3.042225 1.824694 15 H 2.741271 3.040933 1.752640 2.522435 4.127399 16 H 2.138098 1.752635 3.058934 2.668442 4.629719 11 12 13 14 15 11 H 0.000000 12 H 2.416188 0.000000 13 H 1.824696 3.042225 0.000000 14 H 6.946091 4.871121 6.495243 0.000000 15 H 4.251037 3.185765 3.624697 3.546753 0.000000 16 H 3.705016 3.073475 2.445999 4.448520 2.496122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543899 0.169688 0.527454 2 6 0 0.543928 -0.169750 -0.527460 3 6 0 1.870213 0.454164 -0.169093 4 6 0 2.956299 -0.218921 0.146545 5 6 0 -2.956315 0.218977 -0.146497 6 6 0 -1.870241 -0.454153 0.169067 7 1 0 -0.210058 -0.197760 1.492839 8 1 0 0.649467 -1.246747 -0.602655 9 1 0 1.890270 1.530901 -0.165458 10 1 0 3.872965 0.274616 0.407860 11 1 0 -3.872970 -0.274523 -0.407922 12 1 0 -1.890325 -1.530892 0.165335 13 1 0 -2.974961 1.293441 -0.153785 14 1 0 2.974988 -1.293382 0.153839 15 1 0 0.210079 0.197625 -1.492865 16 1 0 -0.649358 1.246687 0.602717 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046373 1.3638583 1.3466371 One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535297 A.U. after 8 cycles Convg = 0.2121D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016999 0.000005211 -0.000014236 2 6 -0.000006051 -0.000009063 0.000009987 3 6 -0.000003802 -0.000004588 0.000006261 4 6 -0.000003932 0.000006755 -0.000002716 5 6 0.000003225 0.000003158 0.000016696 6 6 -0.000011865 -0.000004172 -0.000003507 7 1 -0.000001625 -0.000001203 0.000003817 8 1 0.000005281 0.000003494 -0.000004796 9 1 -0.000003114 0.000001861 -0.000002266 10 1 0.000001992 0.000000360 -0.000000905 11 1 -0.000001761 -0.000001336 -0.000005406 12 1 0.000001603 -0.000000637 0.000000678 13 1 0.000000005 0.000001703 -0.000006197 14 1 0.000000840 -0.000004037 0.000001025 15 1 0.000003523 0.000003808 -0.000002871 16 1 -0.000001317 -0.000001314 0.000004436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016999 RMS 0.000005792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008837 RMS 0.000003006 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.55D-08 DEPred=-7.47D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00197 0.00240 0.00254 0.01265 0.01813 Eigenvalues --- 0.02648 0.02685 0.03171 0.03962 0.04185 Eigenvalues --- 0.04482 0.05114 0.05369 0.08554 0.09028 Eigenvalues --- 0.12618 0.12809 0.14939 0.15978 0.16000 Eigenvalues --- 0.16015 0.16023 0.16142 0.20658 0.20837 Eigenvalues --- 0.22024 0.22977 0.27177 0.28240 0.29237 Eigenvalues --- 0.36693 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37233 0.37239 0.37260 0.37274 0.37457 Eigenvalues --- 0.54150 0.61856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.92329539D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99096 0.00196 0.00746 0.00051 -0.00090 Iteration 1 RMS(Cart)= 0.00006662 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93452 0.00001 -0.00001 0.00004 0.00004 2.93455 R2 2.85142 -0.00001 0.00001 -0.00004 -0.00004 2.85139 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R4 2.04991 0.00000 0.00000 0.00000 -0.00001 2.04990 R5 2.85137 0.00001 0.00000 0.00002 0.00003 2.85140 R6 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R7 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R8 2.48716 0.00000 0.00000 -0.00001 -0.00001 2.48716 R9 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R11 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R12 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.03080 0.00000 0.00000 0.00001 0.00001 2.03080 R15 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 A1 1.94340 0.00000 0.00000 -0.00001 -0.00001 1.94339 A2 1.89094 0.00000 0.00000 -0.00004 -0.00004 1.89090 A3 1.90949 0.00000 0.00000 -0.00004 -0.00004 1.90945 A4 1.91941 0.00000 0.00000 0.00003 0.00003 1.91945 A5 1.91931 0.00000 -0.00001 0.00004 0.00004 1.91935 A6 1.87996 0.00000 0.00000 0.00003 0.00003 1.87999 A7 1.94338 0.00000 0.00000 0.00000 -0.00001 1.94337 A8 1.90950 -0.00001 0.00000 -0.00005 -0.00005 1.90945 A9 1.89097 0.00000 0.00000 -0.00006 -0.00006 1.89090 A10 1.91929 0.00000 0.00000 0.00008 0.00008 1.91936 A11 1.91942 0.00000 0.00001 0.00002 0.00003 1.91944 A12 1.87997 0.00000 0.00000 0.00002 0.00002 1.87999 A13 2.17832 0.00001 0.00000 0.00003 0.00003 2.17835 A14 2.01595 0.00000 0.00001 -0.00002 -0.00001 2.01594 A15 2.08878 0.00000 0.00000 -0.00002 -0.00002 2.08876 A16 2.12700 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A18 2.02998 0.00000 0.00001 -0.00001 0.00000 2.02997 A19 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A20 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A21 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 A22 2.17834 0.00000 0.00000 0.00001 0.00001 2.17835 A23 2.01593 0.00000 0.00000 0.00000 0.00000 2.01593 A24 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 D1 3.14153 0.00000 -0.00001 0.00005 0.00004 3.14157 D2 -1.01649 0.00000 -0.00002 0.00011 0.00009 -1.01640 D3 1.02857 0.00000 -0.00002 0.00007 0.00005 1.02862 D4 -1.02869 0.00000 -0.00001 0.00005 0.00004 -1.02865 D5 1.09647 0.00000 -0.00001 0.00011 0.00010 1.09657 D6 3.14152 0.00000 -0.00001 0.00007 0.00006 3.14158 D7 1.01633 0.00000 -0.00001 0.00004 0.00003 1.01636 D8 3.14149 0.00000 -0.00001 0.00010 0.00009 3.14158 D9 -1.09664 0.00000 -0.00001 0.00005 0.00004 -1.09659 D10 -2.00134 0.00000 0.00001 0.00006 0.00007 -2.00128 D11 1.12219 0.00000 0.00003 -0.00002 0.00001 1.12220 D12 2.18562 0.00000 0.00001 0.00010 0.00011 2.18573 D13 -0.97403 0.00000 0.00003 0.00002 0.00005 -0.97398 D14 0.11815 0.00000 0.00001 0.00002 0.00003 0.11818 D15 -3.04150 0.00000 0.00003 -0.00006 -0.00003 -3.04154 D16 2.00130 0.00000 -0.00008 -0.00002 -0.00011 2.00119 D17 -1.12225 0.00000 -0.00008 0.00012 0.00004 -1.12221 D18 -0.11817 0.00000 -0.00008 -0.00001 -0.00009 -0.11826 D19 3.04146 0.00000 -0.00008 0.00014 0.00006 3.04152 D20 -2.18564 0.00000 -0.00008 -0.00009 -0.00017 -2.18582 D21 0.97399 0.00000 -0.00008 0.00006 -0.00003 0.97396 D22 -3.12596 0.00000 0.00000 0.00011 0.00011 -3.12585 D23 0.01903 0.00000 0.00002 0.00007 0.00008 0.01911 D24 -0.00311 0.00000 0.00001 -0.00004 -0.00004 -0.00314 D25 -3.14130 0.00000 0.00002 -0.00009 -0.00007 -3.14137 D26 3.12585 0.00000 0.00002 0.00011 0.00013 3.12598 D27 0.00302 0.00001 0.00000 0.00019 0.00020 0.00321 D28 -0.01895 -0.00001 0.00001 -0.00018 -0.00017 -0.01912 D29 3.14140 0.00000 -0.00001 -0.00010 -0.00011 3.14129 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-3.984546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3162 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3487 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.343 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.4059 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9743 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.9685 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.7138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3473 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.4064 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.3444 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.967 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.9746 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.7144 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.8083 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5052 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6785 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8679 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8228 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3091 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8678 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8229 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3091 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8095 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5044 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6782 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9966 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.2407 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 58.9325 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.9399 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 62.8228 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 179.996 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 58.2315 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 179.9942 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -62.8326 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -114.6686 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 64.2967 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 125.2268 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -55.8079 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 6.7693 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -174.2654 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 114.6661 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -64.3004 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -6.7706 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 174.2629 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -125.2282 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 55.8053 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.1044 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 1.0904 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.178 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.9832 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.0979 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.1728 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -1.0859 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293470 0.691411 0.274624 2 6 0 -0.246497 0.325789 1.683946 3 6 0 -1.755149 0.318597 1.709269 4 6 0 -2.498076 -0.748762 1.911897 5 6 0 2.545026 1.766068 0.046586 6 6 0 1.802148 0.698695 0.249286 7 1 0 -0.085831 -0.036370 -0.435940 8 1 0 0.133496 -0.647941 1.974066 9 1 0 -2.226501 1.269952 1.528913 10 1 0 -3.570431 -0.702239 1.906191 11 1 0 3.617383 1.719606 0.052392 12 1 0 2.273548 -0.252625 0.429723 13 1 0 2.111114 2.731968 -0.136802 14 1 0 -2.064204 -1.714676 2.095296 15 1 0 0.132847 1.053514 2.394538 16 1 0 -0.086610 1.665096 -0.015531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552879 0.000000 3 C 2.528644 1.508882 0.000000 4 C 3.542244 2.505241 1.316151 0.000000 5 C 2.505273 3.542308 4.832308 5.936045 0.000000 6 C 1.508908 2.528685 3.863986 4.832321 1.316146 7 H 1.085558 2.156592 2.741268 3.440751 3.225372 8 H 2.169691 1.084765 2.138058 2.634236 3.918940 9 H 2.873710 2.199067 1.076930 2.072592 5.021046 10 H 4.419729 3.486370 2.091920 1.073379 6.851969 11 H 3.486397 4.419758 5.794150 6.851966 1.073379 12 H 2.199083 2.873720 4.265435 5.021094 2.072586 13 H 2.763507 3.829249 4.917350 6.128399 1.074651 14 H 3.829195 2.763470 2.092541 1.074648 6.128441 15 H 2.156607 1.085554 2.138744 3.225352 3.440816 16 H 1.084764 2.169684 2.751731 3.918783 2.634305 6 7 8 9 10 6 C 0.000000 7 H 2.138766 0.000000 8 H 2.751852 2.496047 0.000000 9 H 4.265418 3.185843 3.073445 0.000000 10 H 5.794182 4.251046 3.704947 2.416200 0.000000 11 H 2.091914 4.127434 4.629857 6.044277 7.808109 12 H 1.076933 2.522460 2.668538 4.876157 6.044353 13 H 2.092540 3.546794 4.448653 4.871037 6.946045 14 H 4.917396 3.624614 2.445917 3.042225 1.824694 15 H 2.741271 3.040933 1.752640 2.522435 4.127399 16 H 2.138098 1.752635 3.058934 2.668442 4.629719 11 12 13 14 15 11 H 0.000000 12 H 2.416188 0.000000 13 H 1.824696 3.042225 0.000000 14 H 6.946091 4.871121 6.495243 0.000000 15 H 4.251037 3.185765 3.624697 3.546753 0.000000 16 H 3.705016 3.073475 2.445999 4.448520 2.496122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543899 0.169688 0.527454 2 6 0 0.543928 -0.169750 -0.527460 3 6 0 1.870213 0.454164 -0.169093 4 6 0 2.956299 -0.218921 0.146545 5 6 0 -2.956315 0.218977 -0.146497 6 6 0 -1.870241 -0.454153 0.169067 7 1 0 -0.210058 -0.197760 1.492839 8 1 0 0.649467 -1.246747 -0.602655 9 1 0 1.890270 1.530901 -0.165458 10 1 0 3.872965 0.274616 0.407860 11 1 0 -3.872970 -0.274523 -0.407922 12 1 0 -1.890325 -1.530892 0.165335 13 1 0 -2.974961 1.293441 -0.153785 14 1 0 2.974988 -1.293382 0.153839 15 1 0 0.210079 0.197625 -1.492865 16 1 0 -0.649358 1.246687 0.602717 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046373 1.3638583 1.3466371 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52797 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43784 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01560 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10509 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39599 1.42240 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98568 2.16364 2.22783 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462916 0.234603 -0.082169 0.000762 -0.080086 0.273837 2 C 0.234603 5.462930 0.273830 -0.080094 0.000761 -0.082159 3 C -0.082169 0.273830 5.268846 0.544574 -0.000055 0.004459 4 C 0.000762 -0.080094 0.544574 5.195550 0.000000 -0.000055 5 C -0.080086 0.000761 -0.000055 0.000000 5.195549 0.544573 6 C 0.273837 -0.082159 0.004459 -0.000055 0.544573 5.268824 7 H 0.382651 -0.049124 0.000961 0.000918 0.000950 -0.045509 8 H -0.043497 0.391653 -0.049636 0.001784 0.000182 -0.000105 9 H -0.000138 -0.040151 0.398238 -0.040979 0.000002 -0.000032 10 H -0.000070 0.002628 -0.051138 0.396009 0.000000 0.000001 11 H 0.002628 -0.000070 0.000001 0.000000 0.396009 -0.051139 12 H -0.040150 -0.000138 -0.000032 0.000002 -0.040982 0.398238 13 H -0.001950 0.000056 -0.000001 0.000000 0.399802 -0.054805 14 H 0.000056 -0.001950 -0.054806 0.399802 0.000000 -0.000001 15 H -0.049122 0.382653 -0.045510 0.000950 0.000918 0.000960 16 H 0.391652 -0.043499 -0.000106 0.000182 0.001784 -0.049631 7 8 9 10 11 12 1 C 0.382651 -0.043497 -0.000138 -0.000070 0.002628 -0.040150 2 C -0.049124 0.391653 -0.040151 0.002628 -0.000070 -0.000138 3 C 0.000961 -0.049636 0.398238 -0.051138 0.000001 -0.000032 4 C 0.000918 0.001784 -0.040979 0.396009 0.000000 0.000002 5 C 0.000950 0.000182 0.000002 0.000000 0.396009 -0.040982 6 C -0.045509 -0.000105 -0.000032 0.000001 -0.051139 0.398238 7 H 0.500984 -0.001046 0.000209 -0.000010 -0.000059 -0.000553 8 H -0.001046 0.499277 0.002211 0.000055 0.000000 0.001403 9 H 0.000209 0.002211 0.459305 -0.002115 0.000000 0.000000 10 H -0.000010 0.000055 -0.002115 0.466149 0.000000 0.000000 11 H -0.000059 0.000000 0.000000 0.000000 0.466149 -0.002115 12 H -0.000553 0.001403 0.000000 0.000000 -0.002115 0.459310 13 H 0.000058 0.000003 0.000000 0.000000 -0.021668 0.002310 14 H 0.000062 0.002263 0.002310 -0.021669 0.000000 0.000000 15 H 0.003367 -0.022577 -0.000553 -0.000059 -0.000010 0.000209 16 H -0.022578 0.002813 0.001403 0.000000 0.000055 0.002211 13 14 15 16 1 C -0.001950 0.000056 -0.049122 0.391652 2 C 0.000056 -0.001950 0.382653 -0.043499 3 C -0.000001 -0.054806 -0.045510 -0.000106 4 C 0.000000 0.399802 0.000950 0.000182 5 C 0.399802 0.000000 0.000918 0.001784 6 C -0.054805 -0.000001 0.000960 -0.049631 7 H 0.000058 0.000062 0.003367 -0.022578 8 H 0.000003 0.002263 -0.022577 0.002813 9 H 0.000000 0.002310 -0.000553 0.001403 10 H 0.000000 -0.021669 -0.000059 0.000000 11 H -0.021668 0.000000 -0.000010 0.000055 12 H 0.002310 0.000000 0.000209 0.002211 13 H 0.469532 0.000000 0.000062 0.002262 14 H 0.000000 0.469532 0.000058 0.000003 15 H 0.000062 0.000058 0.500978 -0.001045 16 H 0.002262 0.000003 -0.001045 0.499276 Mulliken atomic charges: 1 1 C -0.451922 2 C -0.451929 3 C -0.207455 4 C -0.419404 5 C -0.419407 6 C -0.207454 7 H 0.228720 8 H 0.215216 9 H 0.220291 10 H 0.210220 11 H 0.210220 12 H 0.220288 13 H 0.204340 14 H 0.204340 15 H 0.228721 16 H 0.215216 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007986 2 C -0.007993 3 C 0.012836 4 C -0.004844 5 C -0.004847 6 C 0.012834 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1947 ZZ= -42.0925 XY= -0.0378 XZ= 1.6279 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1625 YY= 2.8676 ZZ= -3.0301 XY= -0.0378 XZ= 1.6279 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= 0.0002 ZZZ= -0.0004 XYY= 0.0002 XXY= 0.0000 XXZ= -0.0017 XZZ= -0.0002 YZZ= -0.0001 YYZ= -0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1432 YYYY= -93.2274 ZZZZ= -87.8246 XXXY= 3.8984 XXXZ= 36.2361 YYYX= -1.7140 YYYZ= -0.1252 ZZZX= 1.0244 ZZZY= -1.3290 XXYY= -183.2054 XXZZ= -217.8909 YYZZ= -33.4079 XXYZ= 1.2378 YYXZ= 0.6187 ZZXY= -0.2032 N-N= 2.130943159322D+02 E-N=-9.643635739153D+02 KE= 2.312828472899D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.2934703169,0.6 914112923,0.274623944|C,-0.2464967836,0.3257894748,1.6839458176|C,-1.7 551492706,0.318596682,1.709269265|C,-2.4980757661,-0.748762215,1.91189 71665|C,2.5450260801,1.7660676587,0.0465860413|C,1.8021476312,0.698694 7333,0.2492863842|H,-0.0858307589,-0.03637034,-0.4359399989|H,0.133496 1225,-0.647940565,1.9740659943|H,-2.2265014434,1.2699521114,1.52891275 3|H,-3.5704307757,-0.7022392236,1.9061907086|H,3.6173828663,1.71960605 69,0.0523922937|H,2.2735479477,-0.2526251716,0.4297226521|H,2.11111392 78,2.7319677583,-0.1368021948|H,-2.0642041019,-1.7146761133,2.09529579 19|H,0.1328470629,1.0535144779,2.3945378411|H,-0.0866096252,1.66509566 27,-0.0155312297||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925353|R MSD=2.121e-009|RMSF=5.792e-006|Dipole=-0.0000071,0.0000072,0.0000679|Q uadrupole=0.799224,1.867167,-2.666391,-0.4781127,0.3839723,-0.5668573| PG=C01 [X(C6H10)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:39:46 2012.