Entering Link 1 = C:\G09W\l1.exe PID= 1904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %mem=250MB %chk=D:\Yr3PhysicalComputational\anti_21.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.67371 -1.60688 -0.04828 C 2.67396 1.60714 0.01986 C 1.86696 0.51842 0.02249 C 0.33683 0.69216 0.01086 C -0.33658 -0.69189 -0.03928 C -1.86671 -0.51816 -0.05091 H -3.7364 -1.48505 -0.02085 H 3.73665 1.48532 -0.00756 H 2.29622 -0.4598 -0.03853 H 0.02952 1.20642 0.89742 H -0.02927 -1.20616 -0.92583 H -2.29597 0.46007 0.01011 H -2.24819 -2.5883 -0.07363 H 2.24844 2.58856 0.04521 H -0.04866 -1.25999 0.82053 H 0.04891 1.26025 -0.84895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,13) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,16) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.54 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,13) 120.0 estimate D2E/DX2 ! ! A4 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(8,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0672 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.6996 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0868 estimate D2E/DX2 ! ! A10 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,16) 109.4712 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,16) 109.4712 estimate D2E/DX2 ! ! A15 A(10,4,16) 109.4712 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,15) 109.4712 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,15) 109.4712 estimate D2E/DX2 ! ! A21 A(11,5,15) 109.4712 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0672 estimate D2E/DX2 ! ! A23 A(1,6,12) 119.6996 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0868 estimate D2E/DX2 ! ! D1 D(7,1,6,5) 177.8036 estimate D2E/DX2 ! ! D2 D(7,1,6,12) 2.1964 estimate D2E/DX2 ! ! D3 D(13,1,6,5) -2.1964 estimate D2E/DX2 ! ! D4 D(13,1,6,12) -177.8036 estimate D2E/DX2 ! ! D5 D(8,2,3,4) -177.8036 estimate D2E/DX2 ! ! D6 D(8,2,3,9) -2.1964 estimate D2E/DX2 ! ! D7 D(14,2,3,4) 2.1964 estimate D2E/DX2 ! ! D8 D(14,2,3,9) 177.8036 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 177.7951 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -62.2049 estimate D2E/DX2 ! ! D11 D(2,3,4,16) 57.7951 estimate D2E/DX2 ! ! D12 D(9,3,4,5) 2.2049 estimate D2E/DX2 ! ! D13 D(9,3,4,10) 122.2049 estimate D2E/DX2 ! ! D14 D(9,3,4,16) -117.7951 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,11) -60.0 estimate D2E/DX2 ! ! D17 D(3,4,5,15) 60.0 estimate D2E/DX2 ! ! D18 D(10,4,5,6) 60.0 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,15) -60.0 estimate D2E/DX2 ! ! D21 D(16,4,5,6) -60.0 estimate D2E/DX2 ! ! D22 D(16,4,5,11) 60.0 estimate D2E/DX2 ! ! D23 D(16,4,5,15) 180.0 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -177.7951 estimate D2E/DX2 ! ! D25 D(4,5,6,12) -2.2049 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 62.2049 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -122.2049 estimate D2E/DX2 ! ! D28 D(15,5,6,1) -57.7951 estimate D2E/DX2 ! ! D29 D(15,5,6,12) 117.7951 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673707 -1.606876 -0.048279 2 6 0 2.673957 1.607138 0.019862 3 6 0 1.866958 0.518417 0.022494 4 6 0 0.336834 0.692156 0.010859 5 6 0 -0.336584 -0.691894 -0.039276 6 6 0 -1.866708 -0.518155 -0.050911 7 1 0 -3.736396 -1.485055 -0.020854 8 1 0 3.736646 1.485317 -0.007564 9 1 0 2.296215 -0.459803 -0.038529 10 1 0 0.029517 1.206424 0.897417 11 1 0 -0.029267 -1.206162 -0.925834 12 1 0 -2.295965 0.460065 0.010111 13 1 0 -2.248185 -2.588298 -0.073626 14 1 0 2.248435 2.588560 0.045209 15 1 0 -0.048658 -1.259986 0.820532 16 1 0 0.048908 1.260248 -0.848949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.239554 0.000000 3 C 5.013932 1.355200 0.000000 4 C 3.788456 2.509864 1.540000 0.000000 5 C 2.509864 3.788456 2.514809 1.540000 0.000000 6 C 1.355200 5.013932 3.875582 2.514809 1.540000 7 H 1.070000 7.117298 5.950912 4.618707 3.491155 8 H 7.117298 1.070000 2.105120 3.491155 4.618707 9 H 5.100588 2.101985 1.070000 2.273461 2.643010 10 H 4.014525 2.814913 2.148263 1.070000 2.148263 11 H 2.814913 4.014525 2.732978 2.148263 1.070000 12 H 2.101985 5.100588 4.163351 2.643010 2.273461 13 H 1.070000 6.468222 5.157065 4.177420 2.692906 14 H 6.468222 1.070000 2.105120 2.692906 4.177420 15 H 2.786763 4.034117 2.732978 2.148263 1.070000 16 H 4.034117 2.786763 2.148263 1.070000 2.148263 6 7 8 9 10 6 C 0.000000 7 H 2.105120 0.000000 8 H 5.950912 8.041743 0.000000 9 H 4.163351 6.119138 2.420597 0.000000 10 H 2.732978 4.719044 3.826170 2.964832 0.000000 11 H 2.148263 3.826170 4.719044 2.598505 3.024610 12 H 1.070000 2.420597 6.119138 4.683658 2.598505 13 H 2.105120 1.853294 7.239952 5.018296 4.531088 14 H 5.157065 7.239952 1.853294 3.049887 2.749574 15 H 2.148263 3.789195 4.748785 2.622348 2.468846 16 H 2.732978 4.748785 3.789195 2.943764 1.747303 11 12 13 14 15 11 H 0.000000 12 H 2.964832 0.000000 13 H 2.749574 3.049887 0.000000 14 H 4.531088 5.018296 6.858102 0.000000 15 H 1.747303 2.943764 2.720634 4.548523 0.000000 16 H 2.468846 2.622348 4.548523 2.720634 3.024610 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673832 -1.607007 -0.034070 2 6 0 2.673832 1.607007 0.034070 3 6 0 1.866833 0.518286 0.036702 4 6 0 0.336709 0.692025 0.025067 5 6 0 -0.336709 -0.692025 -0.025067 6 6 0 -1.866833 -0.518286 -0.036702 7 1 0 -3.736521 -1.485186 -0.006645 8 1 0 3.736521 1.485186 0.006645 9 1 0 2.296090 -0.459934 -0.024320 10 1 0 0.029392 1.206293 0.911625 11 1 0 -0.029392 -1.206293 -0.911625 12 1 0 -2.296090 0.459934 0.024320 13 1 0 -2.248310 -2.588429 -0.059418 14 1 0 2.248310 2.588429 0.059418 15 1 0 -0.048783 -1.260117 0.834741 16 1 0 0.048783 1.260117 -0.834741 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9174868 1.2884906 1.2284033 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 210.5766349607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=4687257. SCF Done: E(RHF) = -231.677022420 A.U. after 11 cycles Convg = 0.5292D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17712 -11.17708 -11.16579 -11.16559 -11.15946 Alpha occ. eigenvalues -- -11.15944 -1.09372 -1.04168 -0.97235 -0.85510 Alpha occ. eigenvalues -- -0.77464 -0.75039 -0.64013 -0.63499 -0.61832 Alpha occ. eigenvalues -- -0.58734 -0.55906 -0.52228 -0.50141 -0.48894 Alpha occ. eigenvalues -- -0.45709 -0.35326 -0.35167 Alpha virt. eigenvalues -- 0.16379 0.18976 0.28285 0.29560 0.30517 Alpha virt. eigenvalues -- 0.31497 0.32434 0.34190 0.36253 0.37154 Alpha virt. eigenvalues -- 0.39466 0.42028 0.45173 0.46755 0.50793 Alpha virt. eigenvalues -- 0.57525 0.57807 0.88699 0.89942 0.94287 Alpha virt. eigenvalues -- 0.95821 0.99971 1.00096 1.03410 1.05593 Alpha virt. eigenvalues -- 1.06905 1.09091 1.09831 1.10164 1.14881 Alpha virt. eigenvalues -- 1.19888 1.22287 1.29103 1.33216 1.34042 Alpha virt. eigenvalues -- 1.37840 1.39236 1.41178 1.41447 1.43988 Alpha virt. eigenvalues -- 1.44219 1.46476 1.59052 1.64604 1.66213 Alpha virt. eigenvalues -- 1.74358 1.76091 2.01769 2.05402 2.15390 Alpha virt. eigenvalues -- 2.63603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218093 0.000000 -0.000074 0.003464 -0.087685 0.540254 2 C 0.000000 5.218093 0.540254 -0.087685 0.003464 -0.000074 3 C -0.000074 0.540254 5.283481 0.272633 -0.076035 0.004549 4 C 0.003464 -0.087685 0.272633 5.444485 0.243301 -0.076035 5 C -0.087685 0.003464 -0.076035 0.243301 5.444485 0.272633 6 C 0.540254 -0.000074 0.004549 -0.076035 0.272633 5.283481 7 H 0.394102 0.000000 0.000000 -0.000069 0.002548 -0.050352 8 H 0.000000 0.394102 -0.050352 0.002548 -0.000069 0.000000 9 H -0.000001 -0.040007 0.400140 -0.032930 -0.003176 0.000063 10 H 0.000056 -0.001506 -0.044654 0.387257 -0.044068 -0.000825 11 H -0.001506 0.000056 -0.000825 -0.044068 0.387257 -0.044654 12 H -0.040007 -0.000001 0.000063 -0.003176 -0.032930 0.400140 13 H 0.400473 0.000000 0.000001 0.000008 -0.001149 -0.054654 14 H 0.000000 0.400473 -0.054654 -0.001149 0.000008 0.000001 15 H -0.002131 0.000052 -0.000507 -0.044517 0.388598 -0.044568 16 H 0.000052 -0.002131 -0.044568 0.388598 -0.044517 -0.000507 7 8 9 10 11 12 1 C 0.394102 0.000000 -0.000001 0.000056 -0.001506 -0.040007 2 C 0.000000 0.394102 -0.040007 -0.001506 0.000056 -0.000001 3 C 0.000000 -0.050352 0.400140 -0.044654 -0.000825 0.000063 4 C -0.000069 0.002548 -0.032930 0.387257 -0.044068 -0.003176 5 C 0.002548 -0.000069 -0.003176 -0.044068 0.387257 -0.032930 6 C -0.050352 0.000000 0.000063 -0.000825 -0.044654 0.400140 7 H 0.463846 0.000000 0.000000 0.000000 -0.000018 -0.001378 8 H 0.000000 0.463846 -0.001378 -0.000018 0.000000 0.000000 9 H 0.000000 -0.001378 0.446764 0.001566 0.001150 0.000002 10 H 0.000000 -0.000018 0.001566 0.489951 0.003159 0.001150 11 H -0.000018 0.000000 0.001150 0.003159 0.489951 0.001566 12 H -0.001378 0.000000 0.000002 0.001150 0.001566 0.446764 13 H -0.019006 0.000000 0.000000 0.000002 0.000745 0.002006 14 H 0.000000 -0.019006 0.002006 0.000745 0.000002 0.000000 15 H -0.000012 0.000000 0.001036 -0.001919 -0.023789 0.001596 16 H 0.000000 -0.000012 0.001596 -0.023789 -0.001919 0.001036 13 14 15 16 1 C 0.400473 0.000000 -0.002131 0.000052 2 C 0.000000 0.400473 0.000052 -0.002131 3 C 0.000001 -0.054654 -0.000507 -0.044568 4 C 0.000008 -0.001149 -0.044517 0.388598 5 C -0.001149 0.000008 0.388598 -0.044517 6 C -0.054654 0.000001 -0.044568 -0.000507 7 H -0.019006 0.000000 -0.000012 0.000000 8 H 0.000000 -0.019006 0.000000 -0.000012 9 H 0.000000 0.002006 0.001036 0.001596 10 H 0.000002 0.000745 -0.001919 -0.023789 11 H 0.000745 0.000002 -0.023789 -0.001919 12 H 0.002006 0.000000 0.001596 0.001036 13 H 0.463862 0.000000 0.000766 0.000002 14 H 0.000000 0.463862 0.000002 0.000766 15 H 0.000766 0.000002 0.488404 0.003135 16 H 0.000002 0.000766 0.003135 0.488404 Mulliken atomic charges: 1 1 C -0.425090 2 C -0.425090 3 C -0.229452 4 C -0.452664 5 C -0.452664 6 C -0.229452 7 H 0.210340 8 H 0.210340 9 H 0.223171 10 H 0.232896 11 H 0.232896 12 H 0.223171 13 H 0.206946 14 H 0.206946 15 H 0.233853 16 H 0.233853 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007804 2 C -0.007804 3 C -0.006282 4 C 0.014085 5 C 0.014085 6 C -0.006282 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 962.1486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5140 YY= -36.6840 ZZ= -42.4303 XY= -1.3518 XZ= -0.3786 YZ= 0.0671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6955 YY= 2.5254 ZZ= -3.2209 XY= -1.3518 XZ= -0.3786 YZ= 0.0671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.8107 YYYY= -331.2534 ZZZZ= -56.6553 XXXY= -212.7994 XXXZ= -9.3814 YYYX= -209.2155 YYYZ= -3.2612 ZZZX= -7.0266 ZZZY= -4.2280 XXYY= -206.7026 XXZZ= -190.4666 YYZZ= -73.2336 XXYZ= -1.4747 YYXZ= -1.6774 ZZXY= -85.7346 N-N= 2.105766349607D+02 E-N=-9.592292022584D+02 KE= 2.311355901016D+02 Symmetry AG KE= 1.171490253018D+02 Symmetry AU KE= 1.139865647998D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025356645 0.048459751 -0.001524036 2 6 -0.025356645 -0.048459751 0.001524036 3 6 0.017336408 0.059637752 -0.006332132 4 6 0.025019723 -0.028511273 0.001469865 5 6 -0.025019723 0.028511273 -0.001469865 6 6 -0.017336408 -0.059637752 0.006332132 7 1 -0.002685437 -0.005148008 -0.000384074 8 1 0.002685437 0.005148008 0.000384074 9 1 -0.002401080 -0.004233648 0.002322207 10 1 -0.003492457 0.005870972 0.007580005 11 1 0.003492457 -0.005870972 -0.007580005 12 1 0.002401080 0.004233648 -0.002322207 13 1 -0.003384657 -0.004215249 -0.000205921 14 1 0.003384657 0.004215249 0.000205921 15 1 0.002827757 -0.006222999 0.007138440 16 1 -0.002827757 0.006222999 -0.007138440 ------------------------------------------------------------------- Cartesian Forces: Max 0.059637752 RMS 0.018958275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042897693 RMS 0.009096978 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.01220 0.01220 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 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53912204D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03700151 RMS(Int)= 0.00136651 Iteration 2 RMS(Cart)= 0.00195822 RMS(Int)= 0.00035980 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00035979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035979 ClnCor: largest displacement from symmetrization is 5.07D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04290 0.00000 -0.07734 -0.07734 2.48362 R2 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 R3 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 R4 2.56096 -0.04290 0.00000 -0.07734 -0.07734 2.48362 R5 2.02201 0.00207 0.00000 0.00534 0.00534 2.02735 R6 2.02201 0.00253 0.00000 0.00651 0.00651 2.02852 R7 2.91018 -0.00618 0.00000 -0.02055 -0.02055 2.88963 R8 2.02201 0.00277 0.00000 0.00716 0.00716 2.02916 R9 2.91018 0.00618 0.00000 0.02055 0.02055 2.93073 R10 2.02201 0.01011 0.00000 0.02607 0.02607 2.04807 R11 2.02201 0.00980 0.00000 0.02528 0.02528 2.04729 R12 2.91018 -0.00618 0.00000 -0.02055 -0.02055 2.88963 R13 2.02201 0.01011 0.00000 0.02607 0.02607 2.04807 R14 2.02201 0.00980 0.00000 0.02528 0.02528 2.04729 R15 2.02201 0.00277 0.00000 0.00716 0.00716 2.02916 A1 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A2 2.09440 0.00279 0.00000 0.01588 0.01586 2.11026 A3 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 A4 2.09440 0.00409 0.00000 0.02333 0.02331 2.11771 A5 2.09440 0.00279 0.00000 0.01588 0.01586 2.11026 A6 2.09440 -0.00688 0.00000 -0.03921 -0.03924 2.05516 A7 2.09557 0.01509 0.00000 0.06507 0.06429 2.15986 A8 2.08915 -0.00356 0.00000 -0.00753 -0.00830 2.08085 A9 2.09591 -0.01137 0.00000 -0.05266 -0.05344 2.04247 A10 1.91063 0.01313 0.00000 0.06250 0.06230 1.97293 A11 1.91063 -0.00364 0.00000 -0.01053 -0.01081 1.89982 A12 1.91063 -0.00406 0.00000 -0.01447 -0.01474 1.89589 A13 1.91063 -0.00332 0.00000 -0.01038 -0.01061 1.90002 A14 1.91063 -0.00303 0.00000 -0.00903 -0.00917 1.90146 A15 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A16 1.91063 0.01313 0.00000 0.06250 0.06230 1.97293 A17 1.91063 -0.00332 0.00000 -0.01038 -0.01061 1.90002 A18 1.91063 -0.00303 0.00000 -0.00903 -0.00917 1.90146 A19 1.91063 -0.00364 0.00000 -0.01053 -0.01081 1.89982 A20 1.91063 -0.00406 0.00000 -0.01447 -0.01474 1.89589 A21 1.91063 0.00092 0.00000 -0.01809 -0.01843 1.89220 A22 2.09557 0.01509 0.00000 0.06507 0.06429 2.15986 A23 2.08915 -0.00356 0.00000 -0.00753 -0.00830 2.08085 A24 2.09591 -0.01137 0.00000 -0.05266 -0.05344 2.04247 D1 3.10326 0.00123 0.00000 0.04303 0.04359 -3.13633 D2 0.03833 -0.00058 0.00000 -0.02771 -0.02827 0.01006 D3 -0.03833 0.00071 0.00000 0.03076 0.03132 -0.00701 D4 -3.10326 -0.00110 0.00000 -0.03998 -0.04054 3.13938 D5 -3.10326 -0.00123 0.00000 -0.04303 -0.04359 3.13633 D6 -0.03833 0.00058 0.00000 0.02771 0.02827 -0.01006 D7 0.03833 -0.00071 0.00000 -0.03076 -0.03132 0.00701 D8 3.10326 0.00110 0.00000 0.03998 0.04054 -3.13938 D9 3.10311 0.00114 0.00000 0.03751 0.03708 3.14019 D10 -1.08568 0.00289 0.00000 0.05663 0.05620 -1.02948 D11 1.00871 -0.00071 0.00000 0.01916 0.01888 1.02759 D12 0.03848 -0.00103 0.00000 -0.03552 -0.03519 0.00330 D13 2.13288 0.00071 0.00000 -0.01640 -0.01606 2.11681 D14 -2.05591 -0.00288 0.00000 -0.05387 -0.05339 -2.10930 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00155 0.00000 0.01902 0.01901 -1.02819 D17 1.04720 -0.00121 0.00000 -0.01502 -0.01504 1.03216 D18 1.04720 -0.00155 0.00000 -0.01902 -0.01901 1.02819 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 -0.00276 0.00000 -0.03404 -0.03405 -1.08125 D21 -1.04720 0.00121 0.00000 0.01502 0.01504 -1.03216 D22 1.04720 0.00276 0.00000 0.03404 0.03405 1.08125 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.10311 -0.00114 0.00000 -0.03751 -0.03708 -3.14019 D25 -0.03848 0.00103 0.00000 0.03552 0.03519 -0.00330 D26 1.08568 -0.00289 0.00000 -0.05663 -0.05620 1.02948 D27 -2.13288 -0.00071 0.00000 0.01640 0.01606 -2.11681 D28 -1.00871 0.00071 0.00000 -0.01916 -0.01888 -1.02759 D29 2.05591 0.00288 0.00000 0.05387 0.05339 2.10930 Item Value Threshold Converged? Maximum Force 0.042898 0.000450 NO RMS Force 0.009097 0.000300 NO Maximum Displacement 0.108653 0.001800 NO RMS Displacement 0.035904 0.001200 NO Predicted change in Energy=-8.293992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690971 -1.608569 -0.045182 2 6 0 2.691222 1.608831 0.016765 3 6 0 1.881106 0.574188 -0.006606 4 6 0 0.356307 0.688706 0.003161 5 6 0 -0.356057 -0.688444 -0.031579 6 6 0 -1.880856 -0.573926 -0.021811 7 1 0 -3.756433 -1.483109 -0.041993 8 1 0 3.756683 1.483371 0.013576 9 1 0 2.295837 -0.415754 -0.038759 10 1 0 0.050663 1.218842 0.897670 11 1 0 -0.050413 -1.218580 -0.926087 12 1 0 -2.295587 0.416016 0.010341 13 1 0 -2.305682 -2.609900 -0.079461 14 1 0 2.305932 2.610162 0.051043 15 1 0 -0.046910 -1.266237 0.831144 16 1 0 0.047160 1.266499 -0.859561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.270845 0.000000 3 C 5.066538 1.314275 0.000000 4 C 3.816505 2.509710 1.529125 0.000000 5 C 2.509710 3.816505 2.568999 1.550873 0.000000 6 C 1.314275 5.066538 3.933287 2.568999 1.529125 7 H 1.072827 7.150929 6.001297 4.651176 3.492013 8 H 7.150929 1.072827 2.084421 3.492013 4.651176 9 H 5.127485 2.063578 1.073787 2.232345 2.665887 10 H 4.049664 2.810806 2.140984 1.083793 2.160246 11 H 2.810806 4.049664 2.791098 2.160246 1.083793 12 H 2.063578 5.127485 4.179721 2.665887 2.232345 13 H 1.073447 6.540336 5.260505 4.239553 2.737759 14 H 6.540336 1.073447 2.080623 2.737759 4.239553 15 H 2.806456 4.052974 2.793964 2.161005 1.083378 16 H 4.052974 2.806456 2.137799 1.083378 2.161005 6 7 8 9 10 6 C 0.000000 7 H 2.084421 0.000000 8 H 6.001297 8.077747 0.000000 9 H 4.179721 6.145667 2.396556 0.000000 10 H 2.791098 4.762088 3.819185 2.930803 0.000000 11 H 2.140984 3.819185 4.762088 2.633775 3.045871 12 H 1.073787 2.396556 6.145667 4.666414 2.633775 13 H 2.080623 1.837319 7.315448 5.098030 4.600697 14 H 5.260505 7.315448 1.837319 3.027265 2.781867 15 H 2.137799 3.817061 4.764040 2.639795 2.487884 16 H 2.793964 4.764040 3.817061 2.925789 1.757880 11 12 13 14 15 11 H 0.000000 12 H 2.930803 0.000000 13 H 2.781867 3.027265 0.000000 14 H 4.600697 5.098030 6.966567 0.000000 15 H 1.757880 2.925789 2.781489 4.601184 0.000000 16 H 2.487884 2.639795 4.601184 2.781489 3.046652 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691097 -1.608700 -0.030973 2 6 0 2.691097 1.608700 0.030973 3 6 0 1.880981 0.574057 0.007603 4 6 0 0.356182 0.688575 0.017370 5 6 0 -0.356182 -0.688575 -0.017370 6 6 0 -1.880981 -0.574057 -0.007603 7 1 0 -3.756558 -1.483240 -0.027785 8 1 0 3.756558 1.483240 0.027785 9 1 0 2.295712 -0.415885 -0.024550 10 1 0 0.050538 1.218711 0.911878 11 1 0 -0.050538 -1.218711 -0.911878 12 1 0 -2.295712 0.415885 0.024550 13 1 0 -2.305807 -2.610031 -0.065252 14 1 0 2.305807 2.610031 0.065252 15 1 0 -0.047035 -1.266368 0.845353 16 1 0 0.047035 1.266368 -0.845353 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0190138 1.2636713 1.2097809 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 210.6274704674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.684854823 A.U. after 11 cycles Convg = 0.2453D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000633062 0.001178248 -0.001084854 2 6 -0.000633062 -0.001178248 0.001084854 3 6 -0.005729875 -0.001039118 -0.000395901 4 6 0.002911011 -0.005760849 -0.000021655 5 6 -0.002911011 0.005760849 0.000021655 6 6 0.005729875 0.001039118 0.000395901 7 1 -0.000253668 -0.002112381 0.000375658 8 1 0.000253668 0.002112381 -0.000375658 9 1 -0.000861237 -0.002421410 0.000121542 10 1 -0.001405216 0.001440795 -0.000097620 11 1 0.001405216 -0.001440795 0.000097620 12 1 0.000861237 0.002421410 -0.000121542 13 1 -0.002418516 -0.002272056 0.000217373 14 1 0.002418516 0.002272056 -0.000217373 15 1 0.001935838 -0.001459532 0.000005549 16 1 -0.001935838 0.001459532 -0.000005549 ------------------------------------------------------------------- Cartesian Forces: Max 0.005760849 RMS 0.002150384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005052269 RMS 0.001848767 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.83D-03 DEPred=-8.29D-03 R= 9.44D-01 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3255D-01 Trust test= 9.44D-01 RLast= 2.78D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01296 Eigenvalues --- 0.02681 0.02681 0.02682 0.02689 0.03951 Eigenvalues --- 0.03951 0.05279 0.05318 0.09243 0.09269 Eigenvalues --- 0.12787 0.12789 0.14650 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21060 0.22000 Eigenvalues --- 0.22022 0.23986 0.28043 0.28519 0.29133 Eigenvalues --- 0.36557 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37374 Eigenvalues --- 0.53930 0.589571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05154748D-03 EMin= 2.36824086D-03 Quartic linear search produced a step of 0.00244. Iteration 1 RMS(Cart)= 0.02041871 RMS(Int)= 0.00019006 Iteration 2 RMS(Cart)= 0.00021149 RMS(Int)= 0.00003232 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003232 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48362 0.00379 -0.00019 0.00238 0.00219 2.48581 R2 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 R3 2.02852 0.00124 0.00002 0.00373 0.00375 2.03227 R4 2.48362 0.00379 -0.00019 0.00238 0.00219 2.48581 R5 2.02735 0.00001 0.00001 0.00034 0.00035 2.02770 R6 2.02852 0.00124 0.00002 0.00373 0.00375 2.03227 R7 2.88963 -0.00452 -0.00005 -0.01705 -0.01710 2.87252 R8 2.02916 0.00190 0.00002 0.00552 0.00553 2.03470 R9 2.93073 -0.00505 0.00005 -0.01645 -0.01640 2.91432 R10 2.04807 0.00102 0.00006 0.00430 0.00436 2.05244 R11 2.04729 0.00134 0.00006 0.00510 0.00516 2.05245 R12 2.88963 -0.00452 -0.00005 -0.01705 -0.01710 2.87252 R13 2.04807 0.00102 0.00006 0.00430 0.00436 2.05244 R14 2.04729 0.00134 0.00006 0.00510 0.00516 2.05245 R15 2.02916 0.00190 0.00002 0.00552 0.00553 2.03470 A1 2.11771 0.00079 0.00006 0.00635 0.00634 2.12405 A2 2.11026 0.00273 0.00004 0.01796 0.01793 2.12819 A3 2.05516 -0.00351 -0.00010 -0.02409 -0.02425 2.03091 A4 2.11771 0.00079 0.00006 0.00635 0.00634 2.12405 A5 2.11026 0.00273 0.00004 0.01796 0.01793 2.12819 A6 2.05516 -0.00351 -0.00010 -0.02409 -0.02425 2.03091 A7 2.15986 0.00183 0.00016 0.01212 0.01226 2.17212 A8 2.08085 0.00084 -0.00002 0.00622 0.00618 2.08703 A9 2.04247 -0.00267 -0.00013 -0.01830 -0.01844 2.02402 A10 1.97293 -0.00408 0.00015 -0.01255 -0.01236 1.96057 A11 1.89982 0.00165 -0.00003 0.00988 0.00984 1.90967 A12 1.89589 0.00210 -0.00004 0.01434 0.01430 1.91020 A13 1.90002 0.00111 -0.00003 0.00244 0.00244 1.90246 A14 1.90146 0.00074 -0.00002 0.00073 0.00075 1.90221 A15 1.89220 -0.00148 -0.00005 -0.01526 -0.01535 1.87685 A16 1.97293 -0.00408 0.00015 -0.01255 -0.01236 1.96057 A17 1.90002 0.00111 -0.00003 0.00244 0.00244 1.90246 A18 1.90146 0.00074 -0.00002 0.00073 0.00075 1.90221 A19 1.89982 0.00165 -0.00003 0.00988 0.00984 1.90967 A20 1.89589 0.00210 -0.00004 0.01434 0.01430 1.91020 A21 1.89220 -0.00148 -0.00005 -0.01526 -0.01535 1.87685 A22 2.15986 0.00183 0.00016 0.01212 0.01226 2.17212 A23 2.08085 0.00084 -0.00002 0.00622 0.00618 2.08703 A24 2.04247 -0.00267 -0.00013 -0.01830 -0.01844 2.02402 D1 -3.13633 -0.00035 0.00011 -0.00841 -0.00826 3.13859 D2 0.01006 -0.00042 -0.00007 -0.01838 -0.01849 -0.00843 D3 -0.00701 0.00029 0.00008 0.01357 0.01368 0.00667 D4 3.13938 0.00021 -0.00010 0.00360 0.00346 -3.14035 D5 3.13633 0.00035 -0.00011 0.00841 0.00826 -3.13859 D6 -0.01006 0.00042 0.00007 0.01838 0.01849 0.00843 D7 0.00701 -0.00029 -0.00008 -0.01357 -0.01368 -0.00667 D8 -3.13938 -0.00021 0.00010 -0.00360 -0.00346 3.14035 D9 3.14019 0.00000 0.00009 0.00597 0.00603 -3.13697 D10 -1.02948 -0.00010 0.00014 0.00778 0.00786 -1.02162 D11 1.02759 0.00024 0.00005 0.00316 0.00322 1.03081 D12 0.00330 -0.00009 -0.00009 -0.00386 -0.00393 -0.00063 D13 2.11681 -0.00019 -0.00004 -0.00205 -0.00209 2.11472 D14 -2.10930 0.00015 -0.00013 -0.00667 -0.00674 -2.11603 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02819 0.00021 0.00005 0.00603 0.00607 -1.02212 D17 1.03216 -0.00052 -0.00004 -0.01050 -0.01054 1.02162 D18 1.02819 -0.00021 -0.00005 -0.00603 -0.00607 1.02212 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08125 -0.00072 -0.00008 -0.01652 -0.01661 -1.09786 D21 -1.03216 0.00052 0.00004 0.01050 0.01054 -1.02162 D22 1.08125 0.00072 0.00008 0.01652 0.01661 1.09786 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 -3.14019 0.00000 -0.00009 -0.00597 -0.00603 3.13697 D25 -0.00330 0.00009 0.00009 0.00386 0.00393 0.00063 D26 1.02948 0.00010 -0.00014 -0.00778 -0.00786 1.02162 D27 -2.11681 0.00019 0.00004 0.00205 0.00209 -2.11472 D28 -1.02759 -0.00024 -0.00005 -0.00316 -0.00322 -1.03081 D29 2.10930 -0.00015 0.00013 0.00667 0.00674 2.11603 Item Value Threshold Converged? Maximum Force 0.005052 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.068496 0.001800 NO RMS Displacement 0.020471 0.001200 NO Predicted change in Energy=-5.302031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682906 -1.603694 -0.050336 2 6 0 2.683156 1.603956 0.021919 3 6 0 1.860894 0.577599 -0.007232 4 6 0 0.344987 0.689598 0.002985 5 6 0 -0.344737 -0.689336 -0.031402 6 6 0 -1.860644 -0.577337 -0.021185 7 1 0 -3.747917 -1.473418 -0.038768 8 1 0 3.748167 1.473680 0.010351 9 1 0 2.259590 -0.422172 -0.035799 10 1 0 0.028250 1.221291 0.895509 11 1 0 -0.028000 -1.221029 -0.923926 12 1 0 -2.259340 0.422434 0.007382 13 1 0 -2.326133 -2.617836 -0.078170 14 1 0 2.326383 2.618098 0.049753 15 1 0 -0.019180 -1.268838 0.827563 16 1 0 0.019430 1.269100 -0.855980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.252109 0.000000 3 C 5.040438 1.315436 0.000000 4 C 3.798706 2.510666 1.520074 0.000000 5 C 2.510666 3.798706 2.543721 1.542194 0.000000 6 C 1.315436 5.040438 3.896655 2.543721 1.520074 7 H 1.073012 7.129700 5.972138 4.629498 3.492345 8 H 7.129700 1.073012 2.089275 3.492345 4.629498 9 H 5.081779 2.070733 1.076716 2.214327 2.617998 10 H 4.028093 2.821014 2.141930 1.086102 2.156103 11 H 2.821014 4.028093 2.764654 2.156103 1.086102 12 H 2.070733 5.081779 4.123181 2.617998 2.214327 13 H 1.075429 6.551834 5.267546 4.252128 2.765363 14 H 6.551834 1.075429 2.093696 2.765363 4.252128 15 H 2.824584 4.025498 2.764217 2.155927 1.086108 16 H 4.025498 2.824584 2.142321 1.086108 2.155927 6 7 8 9 10 6 C 0.000000 7 H 2.089275 0.000000 8 H 5.972138 8.054755 0.000000 9 H 4.123181 6.098793 2.410860 0.000000 10 H 2.764654 4.732206 3.832100 2.923557 0.000000 11 H 2.141930 3.832100 4.732206 2.580700 3.046053 12 H 1.076716 2.410860 6.098793 4.597386 2.580700 13 H 2.093696 1.825573 7.324306 5.084446 4.607610 14 H 5.267546 7.324306 1.825573 3.042207 2.819182 15 H 2.142321 3.833518 4.730978 2.579735 2.491508 16 H 2.764217 4.730978 3.833518 2.924281 1.752164 11 12 13 14 15 11 H 0.000000 12 H 2.923557 0.000000 13 H 2.819182 3.042207 0.000000 14 H 4.607610 5.084446 7.005518 0.000000 15 H 1.752164 2.924281 2.821733 4.605967 0.000000 16 H 2.491508 2.579735 4.605967 2.821733 3.045807 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683031 -1.603825 -0.036128 2 6 0 2.683031 1.603825 0.036128 3 6 0 1.860769 0.577468 0.006977 4 6 0 0.344862 0.689467 0.017194 5 6 0 -0.344862 -0.689467 -0.017194 6 6 0 -1.860769 -0.577468 -0.006977 7 1 0 -3.748042 -1.473549 -0.024559 8 1 0 3.748042 1.473549 0.024559 9 1 0 2.259465 -0.422303 -0.021590 10 1 0 0.028125 1.221160 0.909718 11 1 0 -0.028125 -1.221160 -0.909718 12 1 0 -2.259465 0.422303 0.021590 13 1 0 -2.326258 -2.617967 -0.063962 14 1 0 2.326258 2.617967 0.063962 15 1 0 -0.019305 -1.268969 0.841772 16 1 0 0.019305 1.268969 -0.841772 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0860506 1.2747330 1.2200220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1511668719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685379228 A.U. after 10 cycles Convg = 0.3377D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501513 -0.000207174 0.000911151 2 6 0.000501513 0.000207174 -0.000911151 3 6 -0.000998686 -0.000398787 0.000632870 4 6 0.000539173 -0.000252591 -0.000079491 5 6 -0.000539173 0.000252591 0.000079491 6 6 0.000998686 0.000398787 -0.000632870 7 1 -0.000212691 -0.000175613 -0.000311052 8 1 0.000212691 0.000175613 0.000311052 9 1 0.000313931 0.000384541 -0.000190293 10 1 -0.000199279 0.000080117 -0.000394887 11 1 0.000199279 -0.000080117 0.000394887 12 1 -0.000313931 -0.000384541 0.000190293 13 1 -0.000216686 0.000148548 -0.000232690 14 1 0.000216686 -0.000148548 0.000232690 15 1 0.000151477 -0.000075999 -0.000378871 16 1 -0.000151477 0.000075999 0.000378871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998686 RMS 0.000408011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000756508 RMS 0.000267382 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 1 2 3 DE= -5.24D-04 DEPred=-5.30D-04 R= 9.89D-01 SS= 1.41D+00 RLast= 8.84D-02 DXNew= 8.4853D-01 2.6510D-01 Trust test= 9.89D-01 RLast= 8.84D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01334 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03984 Eigenvalues --- 0.03985 0.05004 0.05325 0.09142 0.09143 Eigenvalues --- 0.12733 0.12742 0.14236 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16373 0.20372 0.21970 Eigenvalues --- 0.22000 0.24125 0.28366 0.28519 0.30109 Eigenvalues --- 0.36936 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37261 0.37520 Eigenvalues --- 0.53930 0.584801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.43380445D-05 EMin= 2.36821938D-03 Quartic linear search produced a step of -0.00774. Iteration 1 RMS(Cart)= 0.00384311 RMS(Int)= 0.00001746 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48581 0.00076 -0.00002 0.00121 0.00119 2.48701 R2 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 R3 2.03227 -0.00021 -0.00003 -0.00033 -0.00036 2.03190 R4 2.48581 0.00076 -0.00002 0.00121 0.00119 2.48701 R5 2.02770 0.00019 0.00000 0.00053 0.00053 2.02823 R6 2.03227 -0.00021 -0.00003 -0.00033 -0.00036 2.03190 R7 2.87252 0.00023 0.00013 -0.00015 -0.00002 2.87251 R8 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03433 R9 2.91432 0.00030 0.00013 0.00030 0.00043 2.91476 R10 2.05244 -0.00023 -0.00003 -0.00029 -0.00032 2.05212 R11 2.05245 -0.00021 -0.00004 -0.00021 -0.00025 2.05219 R12 2.87252 0.00023 0.00013 -0.00015 -0.00002 2.87251 R13 2.05244 -0.00023 -0.00003 -0.00029 -0.00032 2.05212 R14 2.05245 -0.00021 -0.00004 -0.00021 -0.00025 2.05219 R15 2.03470 -0.00024 -0.00004 -0.00032 -0.00036 2.03433 A1 2.12405 0.00018 -0.00005 0.00155 0.00147 2.12552 A2 2.12819 0.00007 -0.00014 0.00145 0.00128 2.12947 A3 2.03091 -0.00025 0.00019 -0.00288 -0.00273 2.02818 A4 2.12405 0.00018 -0.00005 0.00155 0.00147 2.12552 A5 2.12819 0.00007 -0.00014 0.00145 0.00128 2.12947 A6 2.03091 -0.00025 0.00019 -0.00288 -0.00273 2.02818 A7 2.17212 0.00061 -0.00009 0.00363 0.00352 2.17564 A8 2.08703 -0.00075 -0.00005 -0.00381 -0.00387 2.08316 A9 2.02402 0.00013 0.00014 0.00022 0.00035 2.02437 A10 1.96057 0.00017 0.00010 0.00128 0.00138 1.96195 A11 1.90967 0.00008 -0.00008 0.00201 0.00193 1.91159 A12 1.91020 0.00003 -0.00011 0.00169 0.00158 1.91178 A13 1.90246 -0.00008 -0.00002 -0.00033 -0.00035 1.90211 A14 1.90221 -0.00004 -0.00001 -0.00022 -0.00023 1.90199 A15 1.87685 -0.00018 0.00012 -0.00473 -0.00462 1.87223 A16 1.96057 0.00017 0.00010 0.00128 0.00138 1.96195 A17 1.90246 -0.00008 -0.00002 -0.00033 -0.00035 1.90211 A18 1.90221 -0.00004 -0.00001 -0.00022 -0.00023 1.90199 A19 1.90967 0.00008 -0.00008 0.00201 0.00193 1.91159 A20 1.91020 0.00003 -0.00011 0.00169 0.00158 1.91178 A21 1.87685 -0.00018 0.00012 -0.00473 -0.00462 1.87223 A22 2.17212 0.00061 -0.00009 0.00363 0.00352 2.17564 A23 2.08703 -0.00075 -0.00005 -0.00381 -0.00387 2.08316 A24 2.02402 0.00013 0.00014 0.00022 0.00035 2.02437 D1 3.13859 0.00020 0.00006 0.00485 0.00492 -3.13968 D2 -0.00843 0.00033 0.00014 0.01343 0.01357 0.00513 D3 0.00667 -0.00027 -0.00011 -0.01144 -0.01154 -0.00486 D4 -3.14035 -0.00014 -0.00003 -0.00286 -0.00289 3.13995 D5 -3.13859 -0.00020 -0.00006 -0.00485 -0.00492 3.13968 D6 0.00843 -0.00033 -0.00014 -0.01343 -0.01357 -0.00513 D7 -0.00667 0.00027 0.00011 0.01144 0.01154 0.00486 D8 3.14035 0.00014 0.00003 0.00286 0.00289 -3.13995 D9 -3.13697 -0.00005 -0.00005 -0.00291 -0.00296 -3.13993 D10 -1.02162 0.00002 -0.00006 -0.00108 -0.00114 -1.02277 D11 1.03081 -0.00014 -0.00002 -0.00465 -0.00468 1.02613 D12 -0.00063 0.00007 0.00003 0.00538 0.00542 0.00479 D13 2.11472 0.00014 0.00002 0.00721 0.00723 2.12195 D14 -2.11603 -0.00002 0.00005 0.00364 0.00369 -2.11234 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02212 0.00016 -0.00005 0.00315 0.00310 -1.01902 D17 1.02162 -0.00012 0.00008 -0.00283 -0.00275 1.01887 D18 1.02212 -0.00016 0.00005 -0.00315 -0.00310 1.01902 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09786 -0.00028 0.00013 -0.00598 -0.00585 -1.10371 D21 -1.02162 0.00012 -0.00008 0.00283 0.00275 -1.01887 D22 1.09786 0.00028 -0.00013 0.00598 0.00585 1.10371 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.13697 0.00005 0.00005 0.00291 0.00296 3.13993 D25 0.00063 -0.00007 -0.00003 -0.00538 -0.00542 -0.00479 D26 1.02162 -0.00002 0.00006 0.00108 0.00114 1.02277 D27 -2.11472 -0.00014 -0.00002 -0.00721 -0.00723 -2.12195 D28 -1.03081 0.00014 0.00002 0.00465 0.00468 -1.02613 D29 2.11603 0.00002 -0.00005 -0.00364 -0.00369 2.11234 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.011947 0.001800 NO RMS Displacement 0.003839 0.001200 NO Predicted change in Energy=-2.224531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685676 -1.604724 -0.046956 2 6 0 2.685926 1.604986 0.018539 3 6 0 1.861090 0.579780 -0.006634 4 6 0 0.345033 0.689718 0.002359 5 6 0 -0.344783 -0.689456 -0.030776 6 6 0 -1.860840 -0.579518 -0.021783 7 1 0 -3.750904 -1.473531 -0.040888 8 1 0 3.751154 1.473793 0.012471 9 1 0 2.261434 -0.419013 -0.038905 10 1 0 0.025093 1.223408 0.892339 11 1 0 -0.024843 -1.223146 -0.920756 12 1 0 -2.261183 0.419275 0.010488 13 1 0 -2.332455 -2.619719 -0.080904 14 1 0 2.332705 2.619981 0.052487 15 1 0 -0.017568 -1.268663 0.827588 16 1 0 0.017818 1.268925 -0.856006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.257846 0.000000 3 C 5.044479 1.316068 0.000000 4 C 3.801591 2.513515 1.520064 0.000000 5 C 2.513515 3.801591 2.545078 1.542422 0.000000 6 C 1.316068 5.044479 3.898329 2.545078 1.520064 7 H 1.073293 7.135376 5.975930 4.632302 3.495216 8 H 7.135376 1.073293 2.090925 3.495216 4.632302 9 H 5.087226 2.068832 1.076524 2.214402 2.620224 10 H 4.028508 2.826511 2.143198 1.085933 2.155922 11 H 2.826511 4.028508 2.764580 2.155922 1.085933 12 H 2.068832 5.087226 4.125433 2.620224 2.214402 13 H 1.075236 6.560654 5.275238 4.257729 2.771149 14 H 6.560654 1.075236 2.094836 2.771149 4.257729 15 H 2.827820 4.027568 2.764421 2.155862 1.085975 16 H 4.027568 2.827820 2.143363 1.085975 2.155862 6 7 8 9 10 6 C 0.000000 7 H 2.090925 0.000000 8 H 5.975930 8.060425 0.000000 9 H 4.125433 6.104115 2.409278 0.000000 10 H 2.764580 4.733133 3.836717 2.926770 0.000000 11 H 2.143198 3.836717 4.733133 2.579021 3.045560 12 H 1.076524 2.409278 6.104115 4.599916 2.579021 13 H 2.094836 1.824101 7.333203 5.093985 4.612468 14 H 5.275238 7.333203 1.824101 3.041203 2.825039 15 H 2.143363 3.838492 4.731675 2.581969 2.493277 16 H 2.764421 4.731675 3.838492 2.924141 1.748952 11 12 13 14 15 11 H 0.000000 12 H 2.926770 0.000000 13 H 2.825039 3.041203 0.000000 14 H 4.612468 5.093985 7.016835 0.000000 15 H 1.748952 2.924141 2.830091 4.609351 0.000000 16 H 2.493277 2.581969 4.609351 2.830091 3.045504 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685801 -1.604855 -0.032747 2 6 0 2.685801 1.604855 0.032747 3 6 0 1.860965 0.579649 0.007574 4 6 0 0.344908 0.689587 0.016568 5 6 0 -0.344908 -0.689587 -0.016568 6 6 0 -1.860965 -0.579649 -0.007574 7 1 0 -3.751029 -1.473662 -0.026680 8 1 0 3.751029 1.473662 0.026680 9 1 0 2.261309 -0.419144 -0.024697 10 1 0 0.024968 1.223277 0.906548 11 1 0 -0.024968 -1.223277 -0.906548 12 1 0 -2.261309 0.419144 0.024697 13 1 0 -2.332580 -2.619850 -0.066696 14 1 0 2.332580 2.619850 0.066696 15 1 0 -0.017693 -1.268794 0.841797 16 1 0 0.017693 1.268794 -0.841797 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1247576 1.2725473 1.2180817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.0612906113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685392619 A.U. after 8 cycles Convg = 0.9607D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081864 -0.000034052 -0.000640498 2 6 -0.000081864 0.000034052 0.000640498 3 6 -0.000155747 -0.000056404 -0.000415075 4 6 -0.000004497 0.000325384 0.000044717 5 6 0.000004497 -0.000325384 -0.000044717 6 6 0.000155747 0.000056404 0.000415075 7 1 0.000053613 0.000125742 0.000206599 8 1 -0.000053613 -0.000125742 -0.000206599 9 1 0.000108097 0.000064745 0.000085639 10 1 0.000059286 -0.000027720 0.000018171 11 1 -0.000059286 0.000027720 -0.000018171 12 1 -0.000108097 -0.000064745 -0.000085639 13 1 0.000064000 0.000039143 0.000181607 14 1 -0.000064000 -0.000039143 -0.000181607 15 1 -0.000098422 0.000046403 0.000009301 16 1 0.000098422 -0.000046403 -0.000009301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640498 RMS 0.000189896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237161 RMS 0.000101902 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.34D-05 DEPred=-2.22D-05 R= 6.02D-01 SS= 1.41D+00 RLast= 3.46D-02 DXNew= 8.4853D-01 1.0383D-01 Trust test= 6.02D-01 RLast= 3.46D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00236 0.00237 0.00237 0.01251 0.01384 Eigenvalues --- 0.02681 0.02681 0.02682 0.03621 0.03965 Eigenvalues --- 0.03966 0.05160 0.05320 0.09160 0.09207 Eigenvalues --- 0.12747 0.12750 0.14192 0.15800 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.19986 0.21961 Eigenvalues --- 0.22000 0.24201 0.28519 0.28686 0.30543 Eigenvalues --- 0.36777 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37252 0.37507 Eigenvalues --- 0.53930 0.590091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.06516997D-06. DIIS coeffs: 0.71679 0.28321 Iteration 1 RMS(Cart)= 0.00131410 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 3.34D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48701 -0.00022 -0.00034 0.00020 -0.00013 2.48687 R2 2.02823 -0.00004 -0.00015 0.00010 -0.00005 2.02818 R3 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 R4 2.48701 -0.00022 -0.00034 0.00020 -0.00013 2.48687 R5 2.02823 -0.00004 -0.00015 0.00010 -0.00005 2.02818 R6 2.03190 -0.00002 0.00010 -0.00021 -0.00011 2.03179 R7 2.87251 -0.00024 0.00000 -0.00040 -0.00040 2.87211 R8 2.03433 -0.00002 0.00010 -0.00023 -0.00013 2.03421 R9 2.91476 0.00007 -0.00012 0.00046 0.00034 2.91510 R10 2.05212 -0.00002 0.00009 -0.00022 -0.00013 2.05199 R11 2.05219 -0.00005 0.00007 -0.00026 -0.00019 2.05200 R12 2.87251 -0.00024 0.00000 -0.00040 -0.00040 2.87211 R13 2.05212 -0.00002 0.00009 -0.00022 -0.00013 2.05199 R14 2.05219 -0.00005 0.00007 -0.00026 -0.00019 2.05200 R15 2.03433 -0.00002 0.00010 -0.00023 -0.00013 2.03421 A1 2.12552 -0.00013 -0.00042 -0.00018 -0.00060 2.12492 A2 2.12947 -0.00001 -0.00036 0.00022 -0.00014 2.12933 A3 2.02818 0.00014 0.00077 -0.00002 0.00076 2.02894 A4 2.12552 -0.00013 -0.00042 -0.00018 -0.00060 2.12492 A5 2.12947 -0.00001 -0.00036 0.00022 -0.00014 2.12933 A6 2.02818 0.00014 0.00077 -0.00002 0.00076 2.02894 A7 2.17564 -0.00013 -0.00100 0.00059 -0.00041 2.17524 A8 2.08316 -0.00006 0.00110 -0.00174 -0.00064 2.08252 A9 2.02437 0.00019 -0.00010 0.00115 0.00106 2.02543 A10 1.96195 -0.00009 -0.00039 0.00009 -0.00030 1.96165 A11 1.91159 0.00000 -0.00055 0.00043 -0.00012 1.91147 A12 1.91178 -0.00003 -0.00045 0.00004 -0.00041 1.91137 A13 1.90211 0.00003 0.00010 0.00005 0.00015 1.90226 A14 1.90199 0.00006 0.00006 0.00022 0.00028 1.90227 A15 1.87223 0.00002 0.00131 -0.00088 0.00043 1.87266 A16 1.96195 -0.00009 -0.00039 0.00009 -0.00030 1.96165 A17 1.90211 0.00003 0.00010 0.00005 0.00015 1.90226 A18 1.90199 0.00006 0.00006 0.00022 0.00028 1.90227 A19 1.91159 0.00000 -0.00055 0.00043 -0.00012 1.91147 A20 1.91178 -0.00003 -0.00045 0.00004 -0.00041 1.91137 A21 1.87223 0.00002 0.00131 -0.00088 0.00043 1.87266 A22 2.17564 -0.00013 -0.00100 0.00059 -0.00041 2.17524 A23 2.08316 -0.00006 0.00110 -0.00174 -0.00064 2.08252 A24 2.02437 0.00019 -0.00010 0.00115 0.00106 2.02543 D1 -3.13968 -0.00014 -0.00139 -0.00106 -0.00245 3.14106 D2 0.00513 -0.00021 -0.00384 -0.00160 -0.00544 -0.00031 D3 -0.00486 0.00019 0.00327 0.00183 0.00509 0.00023 D4 3.13995 0.00012 0.00082 0.00128 0.00210 -3.14113 D5 3.13968 0.00014 0.00139 0.00106 0.00245 -3.14106 D6 -0.00513 0.00021 0.00384 0.00160 0.00544 0.00031 D7 0.00486 -0.00019 -0.00327 -0.00183 -0.00509 -0.00023 D8 -3.13995 -0.00012 -0.00082 -0.00128 -0.00210 3.14113 D9 -3.13993 0.00004 0.00084 0.00332 0.00416 -3.13577 D10 -1.02277 0.00003 0.00032 0.00374 0.00407 -1.01870 D11 1.02613 0.00005 0.00133 0.00295 0.00428 1.03041 D12 0.00479 -0.00002 -0.00153 0.00280 0.00126 0.00605 D13 2.12195 -0.00003 -0.00205 0.00322 0.00117 2.12312 D14 -2.11234 -0.00002 -0.00105 0.00243 0.00138 -2.11096 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01902 -0.00003 -0.00088 0.00064 -0.00024 -1.01926 D17 1.01887 0.00005 0.00078 -0.00026 0.00052 1.01939 D18 1.01902 0.00003 0.00088 -0.00064 0.00024 1.01926 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10371 0.00008 0.00166 -0.00090 0.00076 -1.10295 D21 -1.01887 -0.00005 -0.00078 0.00026 -0.00052 -1.01939 D22 1.10371 -0.00008 -0.00166 0.00090 -0.00076 1.10295 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.13993 -0.00004 -0.00084 -0.00332 -0.00416 3.13577 D25 -0.00479 0.00002 0.00153 -0.00280 -0.00126 -0.00605 D26 1.02277 -0.00003 -0.00032 -0.00374 -0.00407 1.01870 D27 -2.12195 0.00003 0.00205 -0.00322 -0.00117 -2.12312 D28 -1.02613 -0.00005 -0.00133 -0.00295 -0.00428 -1.03041 D29 2.11234 0.00002 0.00105 -0.00243 -0.00138 2.11096 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.004133 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-3.910880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685205 -1.604538 -0.049143 2 6 0 2.685455 1.604800 0.020726 3 6 0 1.860840 0.579594 -0.007747 4 6 0 0.345020 0.689843 0.001616 5 6 0 -0.344769 -0.689581 -0.030033 6 6 0 -1.860590 -0.579332 -0.020670 7 1 0 -3.750344 -1.472985 -0.040400 8 1 0 3.750594 1.473247 0.011983 9 1 0 2.261988 -0.418788 -0.040422 10 1 0 0.025607 1.224327 0.891226 11 1 0 -0.025357 -1.224065 -0.919643 12 1 0 -2.261738 0.419050 0.012005 13 1 0 -2.331655 -2.619403 -0.081714 14 1 0 2.331905 2.619665 0.053297 15 1 0 -0.017853 -1.267950 0.828883 16 1 0 0.018103 1.268212 -0.857301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.256894 0.000000 3 C 5.043676 1.315997 0.000000 4 C 3.801187 2.512996 1.519853 0.000000 5 C 2.512996 3.801187 2.544802 1.542603 0.000000 6 C 1.315997 5.043676 3.897732 2.544802 1.519853 7 H 1.073268 7.134144 5.974909 4.631587 3.494534 8 H 7.134144 1.073268 2.090497 3.494534 4.631587 9 H 5.087317 2.068326 1.076455 2.214858 2.620805 10 H 4.029302 2.824415 2.142874 1.085865 2.156141 11 H 2.824415 4.029302 2.764504 2.156141 1.085865 12 H 2.068326 5.087317 4.125749 2.620805 2.214858 13 H 1.075178 6.559404 5.274094 4.257070 2.770306 14 H 6.559404 1.075178 2.094640 2.770306 4.257070 15 H 2.828248 4.026622 2.764572 2.156154 1.085874 16 H 4.026622 2.828248 2.142805 1.085874 2.156154 6 7 8 9 10 6 C 0.000000 7 H 2.090497 0.000000 8 H 5.974909 8.058977 0.000000 9 H 4.125749 6.104053 2.408006 0.000000 10 H 2.764504 4.732994 3.835434 2.927318 0.000000 11 H 2.142874 3.835434 4.732994 2.579428 3.045730 12 H 1.076455 2.408006 6.104053 4.600958 2.579428 13 H 2.094640 1.824461 7.331598 5.093718 4.612761 14 H 5.274094 7.331598 1.824461 3.040702 2.822783 15 H 2.142805 3.837862 4.731034 2.583494 2.493435 16 H 2.764572 4.731034 3.837862 2.923743 1.749093 11 12 13 14 15 11 H 0.000000 12 H 2.927318 0.000000 13 H 2.822783 3.040702 0.000000 14 H 4.612761 5.093718 7.015330 0.000000 15 H 1.749093 2.923743 2.830070 4.608302 0.000000 16 H 2.493435 2.583494 4.608302 2.830070 3.045755 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685330 -1.604669 -0.034934 2 6 0 2.685330 1.604669 0.034934 3 6 0 1.860715 0.579463 0.006461 4 6 0 0.344895 0.689712 0.015825 5 6 0 -0.344895 -0.689712 -0.015825 6 6 0 -1.860715 -0.579463 -0.006461 7 1 0 -3.750469 -1.473116 -0.026192 8 1 0 3.750469 1.473116 0.026192 9 1 0 2.261863 -0.418919 -0.026213 10 1 0 0.025482 1.224196 0.905435 11 1 0 -0.025482 -1.224196 -0.905435 12 1 0 -2.261863 0.418919 0.026213 13 1 0 -2.331780 -2.619534 -0.067506 14 1 0 2.331780 2.619534 0.067506 15 1 0 -0.017978 -1.268081 0.843092 16 1 0 0.017978 1.268081 -0.843092 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1200156 1.2729223 1.2184137 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.0796889587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685396597 A.U. after 8 cycles Convg = 0.6497D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018192 -0.000026825 0.000047871 2 6 -0.000018192 0.000026825 -0.000047871 3 6 -0.000047546 0.000006670 0.000019592 4 6 0.000056606 0.000048336 0.000011561 5 6 -0.000056606 -0.000048336 -0.000011561 6 6 0.000047546 -0.000006670 -0.000019592 7 1 0.000022419 0.000038502 -0.000012326 8 1 -0.000022419 -0.000038502 0.000012326 9 1 0.000013325 -0.000020775 -0.000010872 10 1 0.000019582 -0.000006166 0.000020418 11 1 -0.000019582 0.000006166 -0.000020418 12 1 -0.000013325 0.000020775 0.000010872 13 1 0.000015510 -0.000007938 -0.000035227 14 1 -0.000015510 0.000007938 0.000035227 15 1 -0.000000371 0.000031870 0.000046828 16 1 0.000000371 -0.000031870 -0.000046828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056606 RMS 0.000028984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088859 RMS 0.000025144 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.98D-06 DEPred=-3.91D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.60D-02 DXNew= 8.4853D-01 4.7893D-02 Trust test= 1.02D+00 RLast= 1.60D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00197 0.00237 0.00237 0.01250 0.01368 Eigenvalues --- 0.02681 0.02681 0.02682 0.03967 0.03968 Eigenvalues --- 0.04611 0.05116 0.05320 0.09158 0.09261 Eigenvalues --- 0.12745 0.12808 0.14489 0.15020 0.16000 Eigenvalues --- 0.16000 0.16000 0.16221 0.20192 0.21962 Eigenvalues --- 0.22000 0.24280 0.27862 0.28519 0.30080 Eigenvalues --- 0.36855 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37247 0.37527 Eigenvalues --- 0.53930 0.587521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.48971384D-07. DIIS coeffs: 0.84558 0.07925 0.07518 Iteration 1 RMS(Cart)= 0.00313083 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 3.09D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48687 -0.00004 -0.00007 0.00003 -0.00004 2.48684 R2 2.02818 -0.00002 -0.00003 0.00000 -0.00004 2.02815 R3 2.03179 0.00001 0.00004 -0.00005 0.00000 2.03179 R4 2.48687 -0.00004 -0.00007 0.00003 -0.00004 2.48684 R5 2.02818 -0.00002 -0.00003 0.00000 -0.00004 2.02815 R6 2.03179 0.00001 0.00004 -0.00005 0.00000 2.03179 R7 2.87211 -0.00009 0.00006 -0.00044 -0.00038 2.87173 R8 2.03421 0.00002 0.00005 -0.00003 0.00002 2.03423 R9 2.91510 -0.00001 -0.00009 0.00012 0.00004 2.91513 R10 2.05199 0.00001 0.00004 -0.00007 -0.00002 2.05197 R11 2.05200 0.00002 0.00005 -0.00005 0.00000 2.05200 R12 2.87211 -0.00009 0.00006 -0.00044 -0.00038 2.87173 R13 2.05199 0.00001 0.00004 -0.00007 -0.00002 2.05197 R14 2.05200 0.00002 0.00005 -0.00005 0.00000 2.05200 R15 2.03421 0.00002 0.00005 -0.00003 0.00002 2.03423 A1 2.12492 -0.00005 -0.00002 -0.00033 -0.00035 2.12457 A2 2.12933 0.00001 -0.00007 0.00015 0.00008 2.12941 A3 2.02894 0.00004 0.00009 0.00018 0.00027 2.02921 A4 2.12492 -0.00005 -0.00002 -0.00033 -0.00035 2.12457 A5 2.12933 0.00001 -0.00007 0.00015 0.00008 2.12941 A6 2.02894 0.00004 0.00009 0.00018 0.00027 2.02921 A7 2.17524 -0.00003 -0.00020 0.00009 -0.00011 2.17513 A8 2.08252 0.00001 0.00039 -0.00062 -0.00023 2.08229 A9 2.02543 0.00002 -0.00019 0.00053 0.00034 2.02577 A10 1.96165 0.00000 -0.00006 -0.00007 -0.00013 1.96152 A11 1.91147 -0.00001 -0.00013 0.00008 -0.00005 1.91142 A12 1.91137 0.00000 -0.00006 0.00002 -0.00004 1.91133 A13 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A14 1.90227 -0.00002 -0.00003 -0.00005 -0.00008 1.90219 A15 1.87266 0.00002 0.00028 0.00001 0.00029 1.87295 A16 1.96165 0.00000 -0.00006 -0.00007 -0.00013 1.96152 A17 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A18 1.90227 -0.00002 -0.00003 -0.00005 -0.00008 1.90219 A19 1.91147 -0.00001 -0.00013 0.00008 -0.00005 1.91142 A20 1.91137 0.00000 -0.00006 0.00002 -0.00004 1.91133 A21 1.87266 0.00002 0.00028 0.00001 0.00029 1.87295 A22 2.17524 -0.00003 -0.00020 0.00009 -0.00011 2.17513 A23 2.08252 0.00001 0.00039 -0.00062 -0.00023 2.08229 A24 2.02543 0.00002 -0.00019 0.00053 0.00034 2.02577 D1 3.14106 0.00001 0.00001 0.00003 0.00004 3.14110 D2 -0.00031 0.00001 -0.00018 -0.00027 -0.00044 -0.00075 D3 0.00023 -0.00003 0.00008 -0.00027 -0.00019 0.00004 D4 -3.14113 -0.00003 -0.00011 -0.00057 -0.00067 3.14138 D5 -3.14106 -0.00001 -0.00001 -0.00003 -0.00004 -3.14110 D6 0.00031 -0.00001 0.00018 0.00027 0.00044 0.00075 D7 -0.00023 0.00003 -0.00008 0.00027 0.00019 -0.00004 D8 3.14113 0.00003 0.00011 0.00057 0.00067 -3.14138 D9 -3.13577 0.00001 -0.00042 0.00641 0.00600 -3.12977 D10 -1.01870 0.00000 -0.00054 0.00645 0.00590 -1.01280 D11 1.03041 0.00003 -0.00031 0.00651 0.00620 1.03661 D12 0.00605 0.00001 -0.00060 0.00613 0.00552 0.01157 D13 2.12312 0.00000 -0.00072 0.00616 0.00543 2.12855 D14 -2.11096 0.00003 -0.00049 0.00622 0.00573 -2.10523 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01926 -0.00001 -0.00020 0.00006 -0.00013 -1.01939 D17 1.01939 0.00001 0.00013 0.00006 0.00019 1.01957 D18 1.01926 0.00001 0.00020 -0.00006 0.00013 1.01939 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10295 0.00002 0.00032 0.00000 0.00032 -1.10263 D21 -1.01939 -0.00001 -0.00013 -0.00006 -0.00019 -1.01957 D22 1.10295 -0.00002 -0.00032 0.00000 -0.00032 1.10263 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.13577 -0.00001 0.00042 -0.00641 -0.00600 3.12977 D25 -0.00605 -0.00001 0.00060 -0.00613 -0.00552 -0.01157 D26 1.01870 0.00000 0.00054 -0.00645 -0.00590 1.01280 D27 -2.12312 0.00000 0.00072 -0.00616 -0.00543 -2.12855 D28 -1.03041 -0.00003 0.00031 -0.00651 -0.00620 -1.03661 D29 2.11096 -0.00003 0.00049 -0.00622 -0.00573 2.10523 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009009 0.001800 NO RMS Displacement 0.003131 0.001200 NO Predicted change in Energy=-6.613262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.684907 -1.604445 -0.050220 2 6 0 2.685157 1.604707 0.021803 3 6 0 1.860585 0.579588 -0.009956 4 6 0 0.344972 0.689922 -0.000479 5 6 0 -0.344722 -0.689660 -0.027938 6 6 0 -1.860335 -0.579326 -0.018461 7 1 0 -3.749986 -1.472575 -0.041259 8 1 0 3.750236 1.472837 0.012842 9 1 0 2.261998 -0.418613 -0.045189 10 1 0 0.025891 1.226915 0.887723 11 1 0 -0.025640 -1.226653 -0.916140 12 1 0 -2.261747 0.418875 0.016772 13 1 0 -2.331410 -2.619217 -0.086037 14 1 0 2.331660 2.619479 0.057620 15 1 0 -0.017615 -1.265377 0.832683 16 1 0 0.017865 1.265639 -0.861100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.256311 0.000000 3 C 5.043126 1.315977 0.000000 4 C 3.800890 2.512726 1.519653 0.000000 5 C 2.512726 3.800890 2.544542 1.542622 0.000000 6 C 1.315977 5.043126 3.897230 2.544542 1.519653 7 H 1.073249 7.133352 5.974183 4.631063 3.494131 8 H 7.133352 1.073249 2.090262 3.494131 4.631063 9 H 5.087051 2.068181 1.076466 2.214912 2.620830 10 H 4.030478 2.822099 2.142653 1.085853 2.156165 11 H 2.822099 4.030478 2.764331 2.156165 1.085853 12 H 2.068181 5.087051 4.125551 2.620830 2.214912 13 H 1.075177 6.558895 5.273610 4.256847 2.770107 14 H 6.558895 1.075177 2.094668 2.770107 4.256847 15 H 2.830005 4.024908 2.764339 2.156113 1.085871 16 H 4.024908 2.830005 2.142599 1.085871 2.156113 6 7 8 9 10 6 C 0.000000 7 H 2.090262 0.000000 8 H 5.974183 8.058022 0.000000 9 H 4.125551 6.103671 2.407448 0.000000 10 H 2.764331 4.733656 3.833620 2.928867 0.000000 11 H 2.142653 3.833620 4.733656 2.577745 3.045746 12 H 1.076466 2.407448 6.103671 4.601032 2.577745 13 H 2.094668 1.824596 7.330833 5.093498 4.614954 14 H 5.273610 7.330833 1.824596 3.040629 2.818666 15 H 2.142599 3.838919 4.729340 2.585402 2.493279 16 H 2.764339 4.729340 3.838919 2.922079 1.749270 11 12 13 14 15 11 H 0.000000 12 H 2.928867 0.000000 13 H 2.818666 3.040629 0.000000 14 H 4.614954 5.093498 7.014898 0.000000 15 H 1.749270 2.922079 2.833827 4.605640 0.000000 16 H 2.493279 2.585402 4.605640 2.833827 3.045686 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685032 -1.604576 -0.036011 2 6 0 2.685032 1.604576 0.036011 3 6 0 1.860460 0.579457 0.004253 4 6 0 0.344847 0.689791 0.013729 5 6 0 -0.344847 -0.689791 -0.013729 6 6 0 -1.860460 -0.579457 -0.004253 7 1 0 -3.750111 -1.472706 -0.027050 8 1 0 3.750111 1.472706 0.027050 9 1 0 2.261873 -0.418744 -0.030981 10 1 0 0.025766 1.226784 0.901932 11 1 0 -0.025766 -1.226784 -0.901932 12 1 0 -2.261873 0.418744 0.030981 13 1 0 -2.331535 -2.619348 -0.071829 14 1 0 2.331535 2.619348 0.071829 15 1 0 -0.017740 -1.265508 0.846891 16 1 0 0.017740 1.265508 -0.846891 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1185708 1.2731710 1.2186464 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.0925268090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685398083 A.U. after 9 cycles Convg = 0.2826D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014287 -0.000008639 0.000029220 2 6 0.000014287 0.000008639 -0.000029220 3 6 0.000043693 0.000026533 0.000082076 4 6 0.000019791 -0.000028811 -0.000001154 5 6 -0.000019791 0.000028811 0.000001154 6 6 -0.000043693 -0.000026533 -0.000082076 7 1 -0.000000210 -0.000004365 -0.000007422 8 1 0.000000210 0.000004365 0.000007422 9 1 -0.000022152 -0.000024181 -0.000061164 10 1 0.000002865 0.000018670 -0.000006916 11 1 -0.000002865 -0.000018670 0.000006916 12 1 0.000022152 0.000024181 0.000061164 13 1 0.000003647 -0.000006891 -0.000025023 14 1 -0.000003647 0.000006891 0.000025023 15 1 0.000019783 0.000024861 0.000042825 16 1 -0.000019783 -0.000024861 -0.000042825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082076 RMS 0.000029248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041303 RMS 0.000019356 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.49D-06 DEPred=-6.61D-07 R= 2.25D+00 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0546D-02 Trust test= 2.25D+00 RLast= 2.02D-02 DXMaxT set to 5.05D-01 Eigenvalues --- -0.00557 0.00237 0.00237 0.00672 0.01250 Eigenvalues --- 0.02067 0.02681 0.02681 0.02751 0.03968 Eigenvalues --- 0.03969 0.05044 0.05321 0.09156 0.09184 Eigenvalues --- 0.12594 0.12744 0.13371 0.14038 0.15801 Eigenvalues --- 0.16000 0.16000 0.16000 0.19930 0.21963 Eigenvalues --- 0.22000 0.24060 0.24826 0.28519 0.29244 Eigenvalues --- 0.36482 0.37122 0.37215 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37331 Eigenvalues --- 0.53930 0.583941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-5.57022184D-03 EMin=-5.56880623D-03 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -8.89D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.06399133 RMS(Int)= 0.00219119 Iteration 2 RMS(Cart)= 0.00258444 RMS(Int)= 0.00045244 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00045242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045242 ClnCor: largest displacement from symmetrization is 3.92D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48684 0.00002 0.00000 0.00641 0.00641 2.49324 R2 2.02815 0.00000 0.00000 0.00411 0.00411 2.03225 R3 2.03179 0.00001 0.00000 -0.00226 -0.00226 2.02953 R4 2.48684 0.00002 0.00000 0.00641 0.00641 2.49324 R5 2.02815 0.00000 0.00000 0.00411 0.00411 2.03225 R6 2.03179 0.00001 0.00000 -0.00226 -0.00226 2.02953 R7 2.87173 0.00003 0.00000 0.02394 0.02394 2.89567 R8 2.03423 0.00002 0.00000 -0.00298 -0.00298 2.03124 R9 2.91513 0.00000 0.00000 0.00749 0.00749 2.92263 R10 2.05197 0.00000 0.00000 -0.00159 -0.00159 2.05038 R11 2.05200 0.00003 0.00000 0.00008 0.00008 2.05208 R12 2.87173 0.00003 0.00000 0.02394 0.02394 2.89567 R13 2.05197 0.00000 0.00000 -0.00159 -0.00159 2.05038 R14 2.05200 0.00003 0.00000 0.00008 0.00008 2.05208 R15 2.03423 0.00002 0.00000 -0.00298 -0.00298 2.03124 A1 2.12457 0.00001 0.00000 0.02243 0.02101 2.14558 A2 2.12941 0.00000 0.00000 -0.00416 -0.00557 2.12384 A3 2.02921 0.00000 0.00000 -0.01832 -0.01974 2.00947 A4 2.12457 0.00001 0.00000 0.02243 0.02101 2.14558 A5 2.12941 0.00000 0.00000 -0.00416 -0.00557 2.12384 A6 2.02921 0.00000 0.00000 -0.01832 -0.01974 2.00947 A7 2.17513 0.00001 0.00000 0.01797 0.01746 2.19259 A8 2.08229 0.00003 0.00000 -0.00345 -0.00397 2.07832 A9 2.02577 -0.00003 0.00000 -0.01451 -0.01502 2.01075 A10 1.96152 0.00003 0.00000 0.01569 0.01556 1.97709 A11 1.91142 -0.00001 0.00000 0.00841 0.00835 1.91977 A12 1.91133 0.00000 0.00000 0.00314 0.00309 1.91442 A13 1.90228 -0.00001 0.00000 -0.00199 -0.00214 1.90015 A14 1.90219 -0.00002 0.00000 0.00070 0.00060 1.90279 A15 1.87295 0.00001 0.00000 -0.02810 -0.02811 1.84485 A16 1.96152 0.00003 0.00000 0.01569 0.01556 1.97709 A17 1.90228 -0.00001 0.00000 -0.00199 -0.00214 1.90015 A18 1.90219 -0.00002 0.00000 0.00070 0.00060 1.90279 A19 1.91142 -0.00001 0.00000 0.00841 0.00835 1.91977 A20 1.91133 0.00000 0.00000 0.00314 0.00309 1.91442 A21 1.87295 0.00001 0.00000 -0.02810 -0.02811 1.84485 A22 2.17513 0.00001 0.00000 0.01797 0.01746 2.19259 A23 2.08229 0.00003 0.00000 -0.00345 -0.00397 2.07832 A24 2.02577 -0.00003 0.00000 -0.01451 -0.01502 2.01075 D1 3.14110 0.00000 0.00000 -0.07873 -0.07876 3.06234 D2 -0.00075 0.00002 0.00000 -0.01627 -0.01613 -0.01688 D3 0.00004 -0.00003 0.00000 0.02523 0.02509 0.02513 D4 3.14138 -0.00001 0.00000 0.08769 0.08772 -3.05409 D5 -3.14110 0.00000 0.00000 0.07873 0.07876 -3.06234 D6 0.00075 -0.00002 0.00000 0.01627 0.01613 0.01688 D7 -0.00004 0.00003 0.00000 -0.02523 -0.02509 -0.02513 D8 -3.14138 0.00001 0.00000 -0.08769 -0.08772 3.05409 D9 -3.12977 0.00001 0.00000 0.09950 0.09955 -3.03023 D10 -1.01280 0.00002 0.00000 0.11327 0.11341 -0.89939 D11 1.03661 0.00002 0.00000 0.08599 0.08602 1.12263 D12 0.01157 0.00003 0.00000 0.16013 0.16004 0.17161 D13 2.12855 0.00003 0.00000 0.17391 0.17390 2.30245 D14 -2.10523 0.00004 0.00000 0.14662 0.14652 -1.95871 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01939 0.00000 0.00000 0.01957 0.01955 -0.99984 D17 1.01957 0.00000 0.00000 -0.01477 -0.01478 1.00479 D18 1.01939 0.00000 0.00000 -0.01957 -0.01955 0.99984 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10263 -0.00001 0.00000 -0.03434 -0.03433 -1.13695 D21 -1.01957 0.00000 0.00000 0.01477 0.01478 -1.00479 D22 1.10263 0.00001 0.00000 0.03434 0.03433 1.13695 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.12977 -0.00001 0.00000 -0.09950 -0.09955 3.03023 D25 -0.01157 -0.00003 0.00000 -0.16013 -0.16004 -0.17161 D26 1.01280 -0.00002 0.00000 -0.11327 -0.11341 0.89939 D27 -2.12855 -0.00003 0.00000 -0.17391 -0.17390 -2.30245 D28 -1.03661 -0.00002 0.00000 -0.08599 -0.08602 -1.12263 D29 2.10523 -0.00004 0.00000 -0.14662 -0.14652 1.95871 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.201993 0.001800 NO RMS Displacement 0.063844 0.001200 NO Predicted change in Energy=-7.526049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714055 -1.608712 -0.099573 2 6 0 2.714305 1.608974 0.071156 3 6 0 1.879806 0.591180 -0.020706 4 6 0 0.350675 0.689114 -0.034193 5 6 0 -0.350425 -0.688852 0.005776 6 6 0 -1.879556 -0.590918 -0.007711 7 1 0 -3.781660 -1.497195 -0.033897 8 1 0 3.781910 1.497457 0.005480 9 1 0 2.276278 -0.399241 -0.152079 10 1 0 0.009374 1.281078 0.808627 11 1 0 -0.009124 -1.280816 -0.837044 12 1 0 -2.276028 0.399503 0.123662 13 1 0 -2.363664 -2.622590 -0.151654 14 1 0 2.363914 2.622852 0.123237 15 1 0 -0.026005 -1.225440 0.892360 16 1 0 0.026255 1.225702 -0.920778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.312664 0.000000 3 C 5.094045 1.319368 0.000000 4 C 3.831037 2.538500 1.532323 0.000000 5 C 2.538500 3.831037 2.571597 1.546587 0.000000 6 C 1.319368 5.094045 3.940853 2.571597 1.532323 7 H 1.075421 7.201172 6.034375 4.675056 3.525389 8 H 7.201172 1.075421 2.107137 3.525389 4.675056 9 H 5.135075 2.067517 1.074888 2.215031 2.647331 10 H 4.073423 2.822769 2.159228 1.085012 2.157463 11 H 2.822769 4.073423 2.781876 2.157463 1.085012 12 H 2.067517 5.135075 4.162756 2.647331 2.215031 13 H 1.073982 6.613739 5.324707 4.283552 2.795936 14 H 6.613739 1.073982 2.093507 2.795936 4.283552 15 H 2.890751 4.027105 2.786739 2.160071 1.085913 16 H 4.027105 2.890751 2.156014 1.085913 2.160071 6 7 8 9 10 6 C 0.000000 7 H 2.107137 0.000000 8 H 6.034375 8.134930 0.000000 9 H 4.162756 6.157767 2.426771 0.000000 10 H 2.781876 4.774996 3.863145 2.980819 0.000000 11 H 2.159228 3.863145 4.774996 2.543505 3.044975 12 H 1.074888 2.426771 6.157767 4.630067 2.543505 13 H 2.093507 1.814137 7.400511 5.145129 4.668198 14 H 5.324707 7.400511 1.814137 3.035873 2.795349 15 H 2.156014 3.877724 4.764551 2.659693 2.508165 16 H 2.786739 4.764551 3.877724 2.879920 1.730373 11 12 13 14 15 11 H 0.000000 12 H 2.980819 0.000000 13 H 2.795349 3.035873 0.000000 14 H 4.668198 5.145129 7.066840 0.000000 15 H 1.730373 2.879920 2.916615 4.594847 0.000000 16 H 2.508165 2.659693 4.594847 2.916615 3.049310 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714180 -1.608843 -0.085365 2 6 0 2.714180 1.608843 0.085365 3 6 0 1.879681 0.591049 -0.006498 4 6 0 0.350550 0.688983 -0.019985 5 6 0 -0.350550 -0.688983 0.019985 6 6 0 -1.879681 -0.591049 0.006498 7 1 0 -3.781785 -1.497326 -0.019688 8 1 0 3.781785 1.497326 0.019688 9 1 0 2.276153 -0.399372 -0.137871 10 1 0 0.009249 1.280947 0.822835 11 1 0 -0.009249 -1.280947 -0.822835 12 1 0 -2.276153 0.399372 0.137871 13 1 0 -2.363789 -2.622721 -0.137446 14 1 0 2.363789 2.622721 0.137446 15 1 0 -0.026130 -1.225571 0.906569 16 1 0 0.026130 1.225571 -0.906569 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2303689 1.2489169 1.1971490 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 209.8960808014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.683985526 A.U. after 11 cycles Convg = 0.3410D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004496779 -0.000584378 0.007057208 2 6 -0.004496779 0.000584378 -0.007057208 3 6 -0.002651879 -0.000282947 -0.003324968 4 6 -0.000130833 0.004473781 0.001853662 5 6 0.000130833 -0.004473781 -0.001853662 6 6 0.002651879 0.000282947 0.003324968 7 1 0.002021745 0.003205676 -0.002633134 8 1 -0.002021745 -0.003205676 0.002633134 9 1 0.000823117 -0.001627045 0.002124590 10 1 0.001689241 -0.000351867 0.002167955 11 1 -0.001689241 0.000351867 -0.002167955 12 1 -0.000823117 0.001627045 -0.002124590 13 1 0.001104798 -0.000908169 -0.003947216 14 1 -0.001104798 0.000908169 0.003947216 15 1 -0.001532186 0.001662859 0.002215548 16 1 0.001532186 -0.001662859 -0.002215548 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057208 RMS 0.002711572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009215592 RMS 0.002809530 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 DE= 1.41D-03 DEPred=-7.53D-04 R=-1.88D+00 Trust test=-1.88D+00 RLast= 5.04D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01261 0.01853 Eigenvalues --- 0.02673 0.02681 0.02711 0.03813 0.03820 Eigenvalues --- 0.04965 0.05272 0.08061 0.09336 0.09339 Eigenvalues --- 0.12824 0.12876 0.14125 0.15515 0.15983 Eigenvalues --- 0.16000 0.16000 0.17921 0.21918 0.22005 Eigenvalues --- 0.23181 0.24690 0.27793 0.28519 0.33626 Eigenvalues --- 0.37032 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37300 0.41643 Eigenvalues --- 0.53930 0.597291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.16560997D-06 EMin= 1.68276471D-03 Quartic linear search produced a step of -0.98477. Iteration 1 RMS(Cart)= 0.05744980 RMS(Int)= 0.00182050 Iteration 2 RMS(Cart)= 0.00216362 RMS(Int)= 0.00003276 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00003264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003264 ClnCor: largest displacement from symmetrization is 9.95D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49324 -0.00618 -0.00631 0.00006 -0.00625 2.48699 R2 2.03225 -0.00184 -0.00404 0.00013 -0.00392 2.02834 R3 2.02953 0.00141 0.00222 -0.00011 0.00211 2.03165 R4 2.49324 -0.00618 -0.00631 0.00006 -0.00625 2.48699 R5 2.03225 -0.00184 -0.00404 0.00013 -0.00392 2.02834 R6 2.02953 0.00141 0.00222 -0.00011 0.00211 2.03165 R7 2.89567 -0.00922 -0.02358 -0.00060 -0.02418 2.87149 R8 2.03124 0.00154 0.00294 -0.00008 0.00286 2.03410 R9 2.92263 -0.00392 -0.00738 0.00029 -0.00709 2.91554 R10 2.05038 0.00096 0.00156 -0.00009 0.00147 2.05185 R11 2.05208 0.00053 -0.00008 0.00000 -0.00008 2.05200 R12 2.89567 -0.00922 -0.02358 -0.00060 -0.02418 2.87149 R13 2.05038 0.00096 0.00156 -0.00009 0.00147 2.05185 R14 2.05208 0.00053 -0.00008 0.00000 -0.00008 2.05200 R15 2.03124 0.00154 0.00294 -0.00008 0.00286 2.03410 A1 2.14558 -0.00363 -0.02069 -0.00003 -0.02062 2.12497 A2 2.12384 0.00149 0.00549 0.00042 0.00601 2.12985 A3 2.00947 0.00260 0.01944 -0.00065 0.01889 2.02836 A4 2.14558 -0.00363 -0.02069 -0.00003 -0.02062 2.12497 A5 2.12384 0.00149 0.00549 0.00042 0.00601 2.12985 A6 2.00947 0.00260 0.01944 -0.00065 0.01889 2.02836 A7 2.19259 -0.00468 -0.01719 0.00096 -0.01625 2.17634 A8 2.07832 0.00214 0.00391 -0.00133 0.00256 2.08088 A9 2.01075 0.00262 0.01479 0.00044 0.01522 2.02597 A10 1.97709 -0.00392 -0.01533 0.00006 -0.01526 1.96182 A11 1.91977 0.00022 -0.00822 0.00054 -0.00768 1.91209 A12 1.91442 0.00052 -0.00304 0.00015 -0.00289 1.91152 A13 1.90015 0.00154 0.00210 0.00011 0.00223 1.90237 A14 1.90279 0.00097 -0.00059 0.00003 -0.00056 1.90223 A15 1.84485 0.00103 0.02768 -0.00096 0.02672 1.87157 A16 1.97709 -0.00392 -0.01533 0.00006 -0.01526 1.96182 A17 1.90015 0.00154 0.00210 0.00011 0.00223 1.90237 A18 1.90279 0.00097 -0.00059 0.00003 -0.00056 1.90223 A19 1.91977 0.00022 -0.00822 0.00054 -0.00768 1.91209 A20 1.91442 0.00052 -0.00304 0.00015 -0.00289 1.91152 A21 1.84485 0.00103 0.02768 -0.00096 0.02672 1.87157 A22 2.19259 -0.00468 -0.01719 0.00096 -0.01625 2.17634 A23 2.07832 0.00214 0.00391 -0.00133 0.00256 2.08088 A24 2.01075 0.00262 0.01479 0.00044 0.01522 2.02597 D1 3.06234 0.00323 0.07756 -0.00148 0.07606 3.13840 D2 -0.01688 0.00155 0.01588 -0.00306 0.01284 -0.00404 D3 0.02513 -0.00243 -0.02471 0.00169 -0.02304 0.00209 D4 -3.05409 -0.00412 -0.08638 0.00011 -0.08626 -3.14035 D5 -3.06234 -0.00323 -0.07756 0.00148 -0.07606 -3.13840 D6 0.01688 -0.00155 -0.01588 0.00306 -0.01284 0.00404 D7 -0.02513 0.00243 0.02471 -0.00169 0.02304 -0.00209 D8 3.05409 0.00412 0.08638 -0.00011 0.08626 3.14035 D9 -3.03023 0.00096 -0.09803 0.01187 -0.08614 -3.11637 D10 -0.89939 0.00037 -0.11168 0.01245 -0.09922 -0.99861 D11 1.12263 0.00205 -0.08471 0.01169 -0.07301 1.04963 D12 0.17161 -0.00067 -0.15760 0.01040 -0.14721 0.02440 D13 2.30245 -0.00125 -0.17125 0.01098 -0.16029 2.14216 D14 -1.95871 0.00043 -0.14429 0.01022 -0.13408 -2.09279 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.99984 -0.00127 -0.01925 0.00081 -0.01844 -1.01828 D17 1.00479 0.00131 0.01455 -0.00025 0.01431 1.01910 D18 0.99984 0.00127 0.01925 -0.00081 0.01844 1.01828 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.13695 0.00258 0.03380 -0.00106 0.03275 -1.10421 D21 -1.00479 -0.00131 -0.01455 0.00025 -0.01431 -1.01910 D22 1.13695 -0.00258 -0.03380 0.00106 -0.03275 1.10421 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.03023 -0.00096 0.09803 -0.01187 0.08614 3.11637 D25 -0.17161 0.00067 0.15760 -0.01040 0.14721 -0.02440 D26 0.89939 -0.00037 0.11168 -0.01245 0.09922 0.99861 D27 -2.30245 0.00125 0.17125 -0.01098 0.16029 -2.14216 D28 -1.12263 -0.00205 0.08471 -0.01169 0.07301 -1.04963 D29 1.95871 -0.00043 0.14429 -0.01022 0.13408 2.09279 Item Value Threshold Converged? Maximum Force 0.009216 0.000450 NO RMS Force 0.002810 0.000300 NO Maximum Displacement 0.182010 0.001800 NO RMS Displacement 0.057541 0.001200 NO Predicted change in Energy=-5.451556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685605 -1.604521 -0.053862 2 6 0 2.685855 1.604783 0.025445 3 6 0 1.860432 0.580517 -0.014165 4 6 0 0.344892 0.690155 -0.004857 5 6 0 -0.344642 -0.689893 -0.023560 6 6 0 -1.860182 -0.580255 -0.014252 7 1 0 -3.750725 -1.472379 -0.042132 8 1 0 3.750975 1.472641 0.013715 9 1 0 2.262451 -0.417124 -0.055764 10 1 0 0.025216 1.233052 0.879459 11 1 0 -0.024966 -1.232790 -0.907876 12 1 0 -2.262201 0.417386 0.027347 13 1 0 -2.333362 -2.619451 -0.094903 14 1 0 2.333612 2.619713 0.066485 15 1 0 -0.016787 -1.260435 0.840215 16 1 0 0.017037 1.260697 -0.868632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.257676 0.000000 3 C 5.044048 1.316060 0.000000 4 C 3.801559 2.513478 1.519529 0.000000 5 C 2.513478 3.801559 2.544873 1.542835 0.000000 6 C 1.316060 5.044048 3.897481 2.544873 1.519529 7 H 1.073349 7.134638 5.974968 4.631632 3.494858 8 H 7.134638 1.073349 2.090649 3.494858 4.631632 9 H 5.088534 2.067360 1.076401 2.214880 2.621521 10 H 4.033790 2.818958 2.142984 1.085792 2.156376 11 H 2.818958 4.033790 2.764331 2.156376 1.085792 12 H 2.067360 5.088534 4.126068 2.621521 2.214880 13 H 1.075101 6.561340 5.275815 4.258479 2.771875 14 H 6.561340 1.075101 2.094928 2.771875 4.258479 15 H 2.835553 4.022139 2.764602 2.156331 1.085870 16 H 4.022139 2.835553 2.142630 1.085870 2.156331 6 7 8 9 10 6 C 0.000000 7 H 2.090649 0.000000 8 H 5.974968 8.059265 0.000000 9 H 4.126068 6.105083 2.406604 0.000000 10 H 2.764331 4.735654 3.832518 2.933078 0.000000 11 H 2.142984 3.832518 4.735654 2.573652 3.045892 12 H 1.076401 2.406604 6.105083 4.601717 2.573652 13 H 2.094928 1.824137 7.333224 5.096398 4.621044 14 H 5.275815 7.333224 1.824137 3.040130 2.812907 15 H 2.142630 3.842622 4.727456 2.590151 2.494150 16 H 2.764602 4.727456 3.842622 2.918514 1.748328 11 12 13 14 15 11 H 0.000000 12 H 2.933078 0.000000 13 H 2.812907 3.040130 0.000000 14 H 4.621044 5.096398 7.018228 0.000000 15 H 1.748328 2.918514 2.843921 4.602020 0.000000 16 H 2.494150 2.590151 4.602020 2.843921 3.045885 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685730 -1.604652 -0.039654 2 6 0 2.685730 1.604652 0.039654 3 6 0 1.860307 0.580386 0.000043 4 6 0 0.344767 0.690024 0.009352 5 6 0 -0.344767 -0.690024 -0.009352 6 6 0 -1.860307 -0.580386 -0.000043 7 1 0 -3.750850 -1.472510 -0.027923 8 1 0 3.750850 1.472510 0.027923 9 1 0 2.262326 -0.417255 -0.041555 10 1 0 0.025091 1.232921 0.893667 11 1 0 -0.025091 -1.232921 -0.893667 12 1 0 -2.262326 0.417255 0.041555 13 1 0 -2.333487 -2.619582 -0.080694 14 1 0 2.333487 2.619582 0.080694 15 1 0 -0.016912 -1.260566 0.854423 16 1 0 0.016912 1.260566 -0.854423 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1282424 1.2726313 1.2181916 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.0721770470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685401921 A.U. after 10 cycles Convg = 0.6519D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066426 -0.000100291 0.000407905 2 6 -0.000066426 0.000100291 -0.000407905 3 6 0.000302208 -0.000007738 0.000290670 4 6 -0.000159570 0.000089602 -0.000022501 5 6 0.000159570 -0.000089602 0.000022501 6 6 -0.000302208 0.000007738 -0.000290670 7 1 0.000087595 0.000090472 -0.000143814 8 1 -0.000087595 -0.000090472 0.000143814 9 1 -0.000104093 -0.000134297 -0.000139570 10 1 0.000083344 -0.000006198 0.000089674 11 1 -0.000083344 0.000006198 -0.000089674 12 1 0.000104093 0.000134297 0.000139570 13 1 0.000091108 -0.000046921 -0.000169604 14 1 -0.000091108 0.000046921 0.000169604 15 1 -0.000010173 0.000115281 0.000173633 16 1 0.000010173 -0.000115281 -0.000173633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407905 RMS 0.000154577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000268808 RMS 0.000098265 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 Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 DE= -3.84D-06 DEPred=-5.45D-06 R= 7.04D-01 SS= 1.41D+00 RLast= 4.67D-02 DXNew= 4.2426D-01 1.4011D-01 Trust test= 7.04D-01 RLast= 4.67D-02 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- -3.11891 0.00006 0.00237 0.00237 0.01249 Eigenvalues --- 0.02136 0.02681 0.02681 0.02704 0.03964 Eigenvalues --- 0.03982 0.05029 0.05319 0.08963 0.09161 Eigenvalues --- 0.09585 0.12574 0.12747 0.14295 0.16000 Eigenvalues --- 0.16000 0.16000 0.16325 0.18259 0.21960 Eigenvalues --- 0.22000 0.23989 0.26134 0.28519 0.28864 Eigenvalues --- 0.36491 0.37096 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37308 0.37971 Eigenvalues --- 0.53930 0.586691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.11890953D+00 EMin=-3.11890793D+00 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -6.31D-01 in eigenvector direction. Step.Grad= -1.41D-03. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.07874169 RMS(Int)= 0.00150059 Iteration 2 RMS(Cart)= 0.00234393 RMS(Int)= 0.00021061 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00021061 New curvilinear step failed, DQL= 1.65D-08 SP=-1.10D-01. Iteration 1 RMS(Cart)= 0.07112109 RMS(Int)= 0.00123292 Iteration 2 RMS(Cart)= 0.00192275 RMS(Int)= 0.00016512 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00016512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016512 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48699 -0.00011 0.00031 -0.03112 -0.02770 2.45930 R2 2.02834 -0.00008 0.00038 -0.02511 -0.02222 2.00612 R3 2.03165 0.00008 -0.00029 0.01737 0.01534 2.04699 R4 2.48699 -0.00011 0.00031 -0.03112 -0.02770 2.45930 R5 2.02834 -0.00008 0.00038 -0.02511 -0.02222 2.00612 R6 2.03165 0.00008 -0.00029 0.01737 0.01534 2.04699 R7 2.87149 -0.00004 -0.00047 -0.02619 -0.02404 2.84745 R8 2.03410 0.00009 -0.00024 0.01652 0.01463 2.04873 R9 2.91554 -0.00016 0.00081 -0.04280 -0.03772 2.87782 R10 2.05185 0.00005 -0.00023 0.00730 0.00633 2.05818 R11 2.05200 0.00007 0.00000 0.00199 0.00179 2.05379 R12 2.87149 -0.00004 -0.00047 -0.02619 -0.02404 2.84745 R13 2.05185 0.00005 -0.00023 0.00730 0.00633 2.05818 R14 2.05200 0.00007 0.00000 0.00199 0.00179 2.05379 R15 2.03410 0.00009 -0.00024 0.01652 0.01463 2.04873 A1 2.12497 -0.00008 0.00079 -0.03702 -0.03306 2.09191 A2 2.12985 -0.00003 0.00087 -0.01195 -0.01042 2.11942 A3 2.02836 0.00011 -0.00169 0.04930 0.04214 2.07050 A4 2.12497 -0.00008 0.00079 -0.03702 -0.03306 2.09191 A5 2.12985 -0.00003 0.00087 -0.01195 -0.01042 2.11942 A6 2.02836 0.00011 -0.00169 0.04930 0.04214 2.07050 A7 2.17634 -0.00024 0.00242 -0.08985 -0.07844 2.09790 A8 2.08088 0.00027 -0.00282 0.07087 0.06096 2.14184 A9 2.02597 -0.00003 0.00039 0.01898 0.01748 2.04344 A10 1.96182 -0.00001 0.00060 -0.01944 -0.01698 1.94485 A11 1.91209 -0.00004 0.00134 -0.01066 -0.00825 1.90384 A12 1.91152 0.00001 0.00039 0.00000 0.00032 1.91185 A13 1.90237 0.00001 0.00019 0.00862 0.00783 1.91020 A14 1.90223 -0.00004 0.00008 -0.00167 -0.00150 1.90073 A15 1.87157 0.00008 -0.00277 0.02539 0.02006 1.89163 A16 1.96182 -0.00001 0.00060 -0.01944 -0.01698 1.94485 A17 1.90237 0.00001 0.00019 0.00862 0.00783 1.91020 A18 1.90223 -0.00004 0.00008 -0.00167 -0.00150 1.90073 A19 1.91209 -0.00004 0.00134 -0.01066 -0.00825 1.90384 A20 1.91152 0.00001 0.00039 0.00000 0.00032 1.91185 A21 1.87157 0.00008 -0.00277 0.02539 0.02006 1.89163 A22 2.17634 -0.00024 0.00242 -0.08985 -0.07844 2.09790 A23 2.08088 0.00027 -0.00282 0.07087 0.06096 2.14184 A24 2.02597 -0.00003 0.00039 0.01898 0.01748 2.04344 D1 3.13840 0.00011 -0.00540 0.03852 0.02927 -3.11552 D2 -0.00404 0.00015 -0.00658 0.03831 0.02788 0.02384 D3 0.00209 -0.00016 0.00410 -0.04083 -0.03262 -0.03053 D4 -3.14035 -0.00013 0.00292 -0.04104 -0.03402 3.10882 D5 -3.13840 -0.00011 0.00540 -0.03852 -0.02927 3.11552 D6 0.00404 -0.00015 0.00658 -0.03831 -0.02788 -0.02384 D7 -0.00209 0.00016 -0.00410 0.04083 0.03262 0.03053 D8 3.14035 0.00013 -0.00292 0.04104 0.03402 -3.10882 D9 -3.11637 0.00003 0.02680 0.00887 0.03474 -3.08163 D10 -0.99861 0.00000 0.02837 -0.00060 0.02789 -0.97072 D11 1.04963 0.00008 0.02603 0.02393 0.04753 1.09716 D12 0.02440 0.00006 0.02566 0.00868 0.03344 0.05785 D13 2.14216 0.00004 0.02723 -0.00078 0.02659 2.16876 D14 -2.09279 0.00012 0.02488 0.02374 0.04624 -2.04655 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01828 -0.00006 0.00222 -0.02031 -0.01612 -1.03440 D17 1.01910 0.00002 -0.00094 0.01395 0.01158 1.03069 D18 1.01828 0.00006 -0.00222 0.02031 0.01612 1.03440 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10421 0.00008 -0.00316 0.03426 0.02770 -1.07651 D21 -1.01910 -0.00002 0.00094 -0.01395 -0.01158 -1.03069 D22 1.10421 -0.00008 0.00316 -0.03426 -0.02770 1.07651 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.11637 -0.00003 -0.02680 -0.00887 -0.03474 3.08163 D25 -0.02440 -0.00006 -0.02566 -0.00868 -0.03344 -0.05785 D26 0.99861 0.00000 -0.02837 0.00060 -0.02789 0.97072 D27 -2.14216 -0.00004 -0.02723 0.00078 -0.02659 -2.16876 D28 -1.04963 -0.00008 -0.02603 -0.02393 -0.04753 -1.09716 D29 2.09279 -0.00012 -0.02488 -0.02374 -0.04624 2.04655 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.251591 0.001800 NO RMS Displacement 0.072130 0.001200 NO Predicted change in Energy=-8.089993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614096 -1.573354 -0.046436 2 6 0 2.614346 1.573616 0.018019 3 6 0 1.848003 0.523172 -0.036165 4 6 0 0.349126 0.676842 -0.021209 5 6 0 -0.348876 -0.676580 -0.007208 6 6 0 -1.847753 -0.522910 0.007748 7 1 0 -3.669283 -1.457647 -0.059537 8 1 0 3.669533 1.457909 0.031120 9 1 0 2.240145 -0.486070 -0.091103 10 1 0 0.058142 1.244049 0.861875 11 1 0 -0.057892 -1.243787 -0.890292 12 1 0 -2.239895 0.486332 0.062685 13 1 0 -2.200226 -2.570802 -0.131123 14 1 0 2.200476 2.571064 0.102706 15 1 0 -0.031127 -1.227529 0.874076 16 1 0 0.031377 1.227791 -0.902493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.102801 0.000000 3 C 4.930097 1.301403 0.000000 4 C 3.720847 2.436588 1.506808 0.000000 5 C 2.436588 3.720847 2.503302 1.522877 0.000000 6 C 1.301403 4.930097 3.841201 2.503302 1.506808 7 H 1.061593 6.977003 5.862136 4.550288 3.411438 8 H 6.977003 1.061593 2.048471 3.411438 4.550288 9 H 4.974720 2.096244 1.084141 2.221081 2.597376 10 H 3.987937 2.711989 2.128319 1.089143 2.147041 11 H 2.711989 3.987937 2.735711 2.147041 1.089143 12 H 2.096244 4.974720 4.089259 2.597376 2.221081 13 H 1.083219 6.354412 5.096062 4.130190 2.651590 14 H 6.354412 1.083219 2.082639 2.651590 4.130190 15 H 2.763814 3.946869 2.724816 2.138400 1.086817 16 H 3.946869 2.763814 2.132403 1.086817 2.138400 6 7 8 9 10 6 C 0.000000 7 H 2.048471 0.000000 8 H 5.862136 7.897272 0.000000 9 H 4.089259 5.988848 2.416018 0.000000 10 H 2.735711 4.694876 3.711877 2.943232 0.000000 11 H 2.128319 3.711877 4.694876 2.548296 3.045141 12 H 1.084141 2.416018 5.988848 4.586935 2.548296 13 H 2.082639 1.844551 7.121159 4.905569 4.543057 14 H 5.096062 7.121159 1.844551 3.063528 2.631901 15 H 2.132403 3.763079 4.649413 2.576822 2.473220 16 H 2.724816 4.649413 3.763079 2.911070 1.764646 11 12 13 14 15 11 H 0.000000 12 H 2.943232 0.000000 13 H 2.631901 3.063528 0.000000 14 H 4.543057 4.905569 6.771975 0.000000 15 H 1.764646 2.911070 2.742225 4.472625 0.000000 16 H 2.473220 2.576822 4.472625 2.742225 3.031287 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614221 -1.573485 -0.032228 2 6 0 2.614221 1.573485 0.032228 3 6 0 1.847878 0.523041 -0.021957 4 6 0 0.349001 0.676711 -0.007001 5 6 0 -0.349001 -0.676711 0.007001 6 6 0 -1.847878 -0.523041 0.021957 7 1 0 -3.669408 -1.457778 -0.045329 8 1 0 3.669408 1.457778 0.045329 9 1 0 2.240020 -0.486201 -0.076894 10 1 0 0.058017 1.243918 0.876083 11 1 0 -0.058017 -1.243918 -0.876083 12 1 0 -2.240020 0.486201 0.076894 13 1 0 -2.200351 -2.570933 -0.116915 14 1 0 2.200351 2.570933 0.116915 15 1 0 -0.031252 -1.227660 0.888285 16 1 0 0.031252 1.227660 -0.888285 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3833970 1.3343823 1.2724435 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 213.8341852980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.680513599 A.U. after 11 cycles Convg = 0.2662D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012192561 -0.009697800 -0.005330204 2 6 0.012192561 0.009697800 0.005330204 3 6 -0.012560177 -0.006666963 -0.001557721 4 6 -0.000207091 -0.003112442 -0.000324903 5 6 0.000207091 0.003112442 0.000324903 6 6 0.012560177 0.006666963 0.001557721 7 1 -0.010501174 -0.005838481 0.001222266 8 1 0.010501174 0.005838481 -0.001222266 9 1 0.000219460 0.007660543 -0.000191814 10 1 -0.000896998 -0.000747166 -0.003130773 11 1 0.000896998 0.000747166 0.003130773 12 1 -0.000219460 -0.007660543 0.000191814 13 1 -0.005112315 0.005045995 0.002154653 14 1 0.005112315 -0.005045995 -0.002154653 15 1 0.000239685 -0.000857082 -0.001564357 16 1 -0.000239685 0.000857082 0.001564357 ------------------------------------------------------------------- Cartesian Forces: Max 0.012560177 RMS 0.005630479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024922541 RMS 0.007466666 Search for a local minimum. Step number 9 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 3 4 5 7 6 9 8 DE= 4.89D-03 DEPred=-8.09D-02 R=-6.04D-02 Trust test=-6.04D-02 RLast= 2.46D-01 DXMaxT set to 1.26D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00237 0.01282 0.01948 Eigenvalues --- 0.02681 0.02691 0.02693 0.04109 0.04138 Eigenvalues --- 0.05353 0.05801 0.08124 0.08869 0.08989 Eigenvalues --- 0.12395 0.12617 0.13428 0.16000 0.16000 Eigenvalues --- 0.16000 0.16119 0.17586 0.21216 0.21984 Eigenvalues --- 0.22000 0.25137 0.28519 0.28772 0.34270 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37310 0.39600 0.41671 Eigenvalues --- 0.53930 0.760781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65079447D-04 EMin= 1.11764036D-05 Quartic linear search produced a step of -0.98138. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.131 Iteration 1 RMS(Cart)= 0.06700728 RMS(Int)= 0.00099265 Iteration 2 RMS(Cart)= 0.00138214 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004444 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45930 0.02492 0.02718 -0.00106 0.02612 2.48541 R2 2.00612 0.00979 0.02180 -0.00047 0.02133 2.02745 R3 2.04699 -0.00677 -0.01506 0.00045 -0.01461 2.03238 R4 2.45930 0.02492 0.02718 -0.00106 0.02612 2.48541 R5 2.00612 0.00979 0.02180 -0.00047 0.02133 2.02745 R6 2.04699 -0.00677 -0.01506 0.00045 -0.01461 2.03238 R7 2.84745 0.01421 0.02359 -0.00166 0.02193 2.86939 R8 2.04873 -0.00704 -0.01435 0.00051 -0.01385 2.03488 R9 2.87782 0.01403 0.03701 -0.00092 0.03609 2.91391 R10 2.05818 -0.00269 -0.00622 0.00023 -0.00599 2.05220 R11 2.05379 -0.00076 -0.00176 0.00034 -0.00142 2.05237 R12 2.84745 0.01421 0.02359 -0.00166 0.02193 2.86939 R13 2.05818 -0.00269 -0.00622 0.00023 -0.00599 2.05220 R14 2.05379 -0.00076 -0.00176 0.00034 -0.00142 2.05237 R15 2.04873 -0.00704 -0.01435 0.00051 -0.01385 2.03488 A1 2.09191 0.00737 0.03244 0.00015 0.03245 2.12436 A2 2.11942 -0.00075 0.01023 0.00104 0.01112 2.13054 A3 2.07050 -0.00646 -0.04136 -0.00078 -0.04228 2.02822 A4 2.09191 0.00737 0.03244 0.00015 0.03245 2.12436 A5 2.11942 -0.00075 0.01023 0.00104 0.01112 2.13054 A6 2.07050 -0.00646 -0.04136 -0.00078 -0.04228 2.02822 A7 2.09790 0.01918 0.07698 0.00001 0.07699 2.17489 A8 2.14184 -0.01263 -0.05983 -0.00027 -0.06009 2.08175 A9 2.04344 -0.00655 -0.01715 0.00025 -0.01690 2.02655 A10 1.94485 0.00804 0.01666 0.00024 0.01689 1.96174 A11 1.90384 -0.00141 0.00810 0.00136 0.00945 1.91329 A12 1.91185 -0.00252 -0.00032 0.00072 0.00040 1.91225 A13 1.91020 -0.00294 -0.00768 0.00051 -0.00719 1.90301 A14 1.90073 -0.00145 0.00148 -0.00006 0.00140 1.90213 A15 1.89163 0.00008 -0.01968 -0.00287 -0.02256 1.86907 A16 1.94485 0.00804 0.01666 0.00024 0.01689 1.96174 A17 1.91020 -0.00294 -0.00768 0.00051 -0.00719 1.90301 A18 1.90073 -0.00145 0.00148 -0.00006 0.00140 1.90213 A19 1.90384 -0.00141 0.00810 0.00136 0.00945 1.91329 A20 1.91185 -0.00252 -0.00032 0.00072 0.00040 1.91225 A21 1.89163 0.00008 -0.01968 -0.00287 -0.02256 1.86907 A22 2.09790 0.01918 0.07698 0.00001 0.07699 2.17489 A23 2.14184 -0.01263 -0.05983 -0.00027 -0.06009 2.08175 A24 2.04344 -0.00655 -0.01715 0.00025 -0.01690 2.02655 D1 -3.11552 -0.00170 -0.02873 -0.00555 -0.03428 3.13339 D2 0.02384 -0.00143 -0.02736 -0.00635 -0.03370 -0.00986 D3 -0.03053 0.00145 0.03201 0.00310 0.03510 0.00457 D4 3.10882 0.00172 0.03338 0.00230 0.03568 -3.13868 D5 3.11552 0.00170 0.02873 0.00555 0.03428 -3.13339 D6 -0.02384 0.00143 0.02736 0.00635 0.03370 0.00986 D7 0.03053 -0.00145 -0.03201 -0.00310 -0.03510 -0.00457 D8 -3.10882 -0.00172 -0.03338 -0.00230 -0.03568 3.13868 D9 -3.08163 0.00041 -0.03409 0.03612 0.00203 -3.07960 D10 -0.97072 0.00094 -0.02737 0.03782 0.01046 -0.96025 D11 1.09716 -0.00127 -0.04665 0.03556 -0.01109 1.08607 D12 0.05785 0.00066 -0.03282 0.03536 0.00253 0.06038 D13 2.16876 0.00118 -0.02610 0.03706 0.01097 2.17973 D14 -2.04655 -0.00103 -0.04538 0.03480 -0.01058 -2.05713 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03440 0.00145 0.01582 0.00220 0.01802 -1.01638 D17 1.03069 -0.00100 -0.01137 -0.00101 -0.01238 1.01831 D18 1.03440 -0.00145 -0.01582 -0.00220 -0.01802 1.01638 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.07651 -0.00245 -0.02719 -0.00321 -0.03039 -1.10690 D21 -1.03069 0.00100 0.01137 0.00101 0.01238 -1.01831 D22 1.07651 0.00245 0.02719 0.00321 0.03039 1.10690 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.08163 -0.00041 0.03409 -0.03612 -0.00203 3.07960 D25 -0.05785 -0.00066 0.03282 -0.03536 -0.00253 -0.06038 D26 0.97072 -0.00094 0.02737 -0.03782 -0.01046 0.96025 D27 -2.16876 -0.00118 0.02610 -0.03706 -0.01097 -2.17973 D28 -1.09716 0.00127 0.04665 -0.03556 0.01109 -1.08607 D29 2.04655 0.00103 0.04538 -0.03480 0.01058 2.05713 Item Value Threshold Converged? Maximum Force 0.024923 0.000450 NO RMS Force 0.007467 0.000300 NO Maximum Displacement 0.245955 0.001800 NO RMS Displacement 0.066553 0.001200 NO Predicted change in Energy=-1.350261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682988 -1.602510 -0.062875 2 6 0 2.683238 1.602772 0.034457 3 6 0 1.859293 0.579407 -0.025976 4 6 0 0.344914 0.689720 -0.017461 5 6 0 -0.344664 -0.689458 -0.010956 6 6 0 -1.859043 -0.579145 -0.002441 7 1 0 -3.747669 -1.471181 -0.046160 8 1 0 3.747919 1.471443 0.017743 9 1 0 2.261534 -0.417723 -0.084801 10 1 0 0.024947 1.249807 0.856190 11 1 0 -0.024697 -1.249545 -0.884607 12 1 0 -2.261284 0.417985 0.056384 13 1 0 -2.330380 -2.616944 -0.120063 14 1 0 2.330630 2.617206 0.091646 15 1 0 -0.015569 -1.244894 0.862386 16 1 0 0.015819 1.245156 -0.890803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.251375 0.000000 3 C 5.039289 1.315224 0.000000 4 C 3.797969 2.510800 1.518415 0.000000 5 C 2.510800 3.797969 2.543161 1.541976 0.000000 6 C 1.315224 5.039289 3.894716 2.543161 1.518415 7 H 1.072880 7.128271 5.970204 4.628126 3.491815 8 H 7.128271 1.072880 2.089150 3.491815 4.628126 9 H 5.084535 2.067476 1.076813 2.214587 2.621367 10 H 4.038973 2.804700 2.143007 1.085976 2.156224 11 H 2.804700 4.038973 2.762558 2.156224 1.085976 12 H 2.067476 5.084535 4.124560 2.621367 2.214587 13 H 1.075490 6.554864 5.270567 4.254615 2.769509 14 H 6.554864 1.075490 2.094903 2.769509 4.254615 15 H 2.845895 4.009766 2.762674 2.155646 1.086066 16 H 4.009766 2.845895 2.142322 1.086066 2.155646 6 7 8 9 10 6 C 0.000000 7 H 2.089150 0.000000 8 H 5.970204 8.052760 0.000000 9 H 4.124560 6.100966 2.405993 0.000000 10 H 2.762558 4.738210 3.822648 2.944222 0.000000 11 H 2.143007 3.822648 4.738210 2.560951 3.046243 12 H 1.076813 2.405993 6.100966 4.601546 2.560951 13 H 2.094903 1.823991 7.326638 5.091512 4.631673 14 H 5.270567 7.326638 1.823991 3.040839 2.787559 15 H 2.142322 3.847757 4.717599 2.601264 2.495037 16 H 2.762674 4.717599 3.847757 2.908271 1.747023 11 12 13 14 15 11 H 0.000000 12 H 2.944222 0.000000 13 H 2.787559 3.040839 0.000000 14 H 4.631673 5.091512 7.011859 0.000000 15 H 1.747023 2.908271 2.864626 4.584158 0.000000 16 H 2.495037 2.601264 4.584158 2.864626 3.045489 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683113 -1.602641 -0.048666 2 6 0 2.683113 1.602641 0.048666 3 6 0 1.859168 0.579276 -0.011767 4 6 0 0.344789 0.689589 -0.003253 5 6 0 -0.344789 -0.689589 0.003253 6 6 0 -1.859168 -0.579276 0.011767 7 1 0 -3.747794 -1.471312 -0.031951 8 1 0 3.747794 1.471312 0.031951 9 1 0 2.261409 -0.417854 -0.070593 10 1 0 0.024822 1.249676 0.870399 11 1 0 -0.024822 -1.249676 -0.870399 12 1 0 -2.261409 0.417854 0.070593 13 1 0 -2.330505 -2.617075 -0.105854 14 1 0 2.330505 2.617075 0.105854 15 1 0 -0.015694 -1.245025 0.876595 16 1 0 0.015694 1.245025 -0.876595 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1009820 1.2749505 1.2203753 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1889686720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685432747 A.U. after 10 cycles Convg = 0.6223D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566132 -0.001093380 0.000919864 2 6 0.000566132 0.001093380 -0.000919864 3 6 -0.000034118 -0.000717904 0.000604366 4 6 -0.000678578 0.000469186 -0.000054442 5 6 0.000678578 -0.000469186 0.000054442 6 6 0.000034118 0.000717904 -0.000604366 7 1 -0.000311267 0.000052489 -0.000364096 8 1 0.000311267 -0.000052489 0.000364096 9 1 -0.000207954 0.000184619 -0.000317379 10 1 0.000267104 -0.000140250 0.000075455 11 1 -0.000267104 0.000140250 -0.000075455 12 1 0.000207954 -0.000184619 0.000317379 13 1 0.000047295 0.000272238 -0.000380435 14 1 -0.000047295 -0.000272238 0.000380435 15 1 -0.000131641 0.000330601 0.000331099 16 1 0.000131641 -0.000330601 -0.000331099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093380 RMS 0.000451471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001110059 RMS 0.000288412 Search for a local minimum. Step number 10 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 1 2 3 4 5 7 6 9 8 10 DE= -3.08D-05 DEPred=-1.35D-04 R= 2.28D-01 Trust test= 2.28D-01 RLast= 1.28D-01 DXMaxT set to 1.26D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.01342 0.00002 0.00237 0.00237 0.01249 Eigenvalues --- 0.02104 0.02681 0.02682 0.02738 0.03958 Eigenvalues --- 0.03989 0.05316 0.05339 0.08916 0.09164 Eigenvalues --- 0.12498 0.12750 0.13532 0.14458 0.16000 Eigenvalues --- 0.16000 0.16000 0.16422 0.20130 0.21954 Eigenvalues --- 0.22000 0.23708 0.27945 0.28519 0.34010 Eigenvalues --- 0.36687 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37343 0.39360 Eigenvalues --- 0.53930 0.668051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35008714D-02 EMin=-1.34223452D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction. Step.Grad= -3.24D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01587057 RMS(Int)= 0.00036513 Iteration 2 RMS(Cart)= 0.00030839 RMS(Int)= 0.00022250 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022250 ClnCor: largest displacement from symmetrization is 7.89D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48541 0.00111 0.00000 0.00231 0.00231 2.48773 R2 2.02745 0.00031 0.00000 0.00056 0.00056 2.02801 R3 2.03238 -0.00022 0.00000 -0.00015 -0.00015 2.03223 R4 2.48541 0.00111 0.00000 0.00231 0.00231 2.48773 R5 2.02745 0.00031 0.00000 0.00056 0.00056 2.02801 R6 2.03238 -0.00022 0.00000 -0.00015 -0.00015 2.03223 R7 2.86939 0.00057 0.00000 -0.00207 -0.00207 2.86731 R8 2.03488 -0.00023 0.00000 -0.00013 -0.00013 2.03475 R9 2.91391 0.00035 0.00000 -0.00156 -0.00156 2.91235 R10 2.05220 -0.00009 0.00000 0.00013 0.00013 2.05232 R11 2.05237 0.00006 0.00000 0.00055 0.00055 2.05292 R12 2.86939 0.00057 0.00000 -0.00207 -0.00207 2.86731 R13 2.05220 -0.00009 0.00000 0.00013 0.00013 2.05232 R14 2.05237 0.00006 0.00000 0.00055 0.00055 2.05292 R15 2.03488 -0.00023 0.00000 -0.00013 -0.00013 2.03475 A1 2.12436 0.00010 0.00000 0.00214 0.00139 2.12574 A2 2.13054 -0.00017 0.00000 0.00240 0.00165 2.13219 A3 2.02822 0.00008 0.00000 -0.00377 -0.00451 2.02371 A4 2.12436 0.00010 0.00000 0.00214 0.00139 2.12574 A5 2.13054 -0.00017 0.00000 0.00240 0.00165 2.13219 A6 2.02822 0.00008 0.00000 -0.00377 -0.00451 2.02371 A7 2.17489 0.00019 0.00000 0.00428 0.00426 2.17915 A8 2.08175 0.00004 0.00000 -0.00385 -0.00387 2.07787 A9 2.02655 -0.00023 0.00000 -0.00042 -0.00044 2.02610 A10 1.96174 0.00029 0.00000 0.00285 0.00284 1.96458 A11 1.91329 -0.00020 0.00000 0.00138 0.00138 1.91467 A12 1.91225 -0.00012 0.00000 0.00278 0.00278 1.91503 A13 1.90301 -0.00009 0.00000 -0.00082 -0.00083 1.90218 A14 1.90213 -0.00014 0.00000 -0.00206 -0.00206 1.90007 A15 1.86907 0.00026 0.00000 -0.00453 -0.00453 1.86454 A16 1.96174 0.00029 0.00000 0.00285 0.00284 1.96458 A17 1.90301 -0.00009 0.00000 -0.00082 -0.00083 1.90218 A18 1.90213 -0.00014 0.00000 -0.00206 -0.00206 1.90007 A19 1.91329 -0.00020 0.00000 0.00138 0.00138 1.91467 A20 1.91225 -0.00012 0.00000 0.00278 0.00278 1.91503 A21 1.86907 0.00026 0.00000 -0.00453 -0.00453 1.86454 A22 2.17489 0.00019 0.00000 0.00428 0.00426 2.17915 A23 2.08175 0.00004 0.00000 -0.00385 -0.00387 2.07787 A24 2.02655 -0.00023 0.00000 -0.00042 -0.00044 2.02610 D1 3.13339 0.00028 0.00000 0.03129 0.03128 -3.11851 D2 -0.00986 0.00036 0.00000 0.04547 0.04544 0.03558 D3 0.00457 -0.00038 0.00000 -0.04358 -0.04356 -0.03898 D4 -3.13868 -0.00030 0.00000 -0.02941 -0.02940 3.11511 D5 -3.13339 -0.00028 0.00000 -0.03129 -0.03128 3.11851 D6 0.00986 -0.00036 0.00000 -0.04547 -0.04544 -0.03558 D7 -0.00457 0.00038 0.00000 0.04358 0.04356 0.03898 D8 3.13868 0.00030 0.00000 0.02941 0.02940 -3.11511 D9 -3.07960 0.00010 0.00000 0.00957 0.00956 -3.07004 D10 -0.96025 0.00004 0.00000 0.01140 0.01139 -0.94886 D11 1.08607 0.00017 0.00000 0.00834 0.00833 1.09441 D12 0.06038 0.00018 0.00000 0.02333 0.02334 0.08372 D13 2.17973 0.00012 0.00000 0.02516 0.02517 2.20490 D14 -2.05713 0.00024 0.00000 0.02211 0.02211 -2.03502 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01638 -0.00012 0.00000 0.00306 0.00306 -1.01333 D17 1.01831 0.00006 0.00000 -0.00396 -0.00395 1.01436 D18 1.01638 0.00012 0.00000 -0.00306 -0.00306 1.01333 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10690 0.00018 0.00000 -0.00702 -0.00701 -1.11391 D21 -1.01831 -0.00006 0.00000 0.00396 0.00395 -1.01436 D22 1.10690 -0.00018 0.00000 0.00702 0.00701 1.11391 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.07960 -0.00010 0.00000 -0.00957 -0.00956 3.07004 D25 -0.06038 -0.00018 0.00000 -0.02333 -0.02334 -0.08372 D26 0.96025 -0.00004 0.00000 -0.01140 -0.01139 0.94886 D27 -2.17973 -0.00012 0.00000 -0.02516 -0.02517 -2.20490 D28 -1.08607 -0.00017 0.00000 -0.00834 -0.00833 -1.09441 D29 2.05713 -0.00024 0.00000 -0.02211 -0.02211 2.03502 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.044480 0.001800 NO RMS Displacement 0.015849 0.001200 NO Predicted change in Energy=-2.360472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685421 -1.604374 -0.049394 2 6 0 2.685671 1.604636 0.020976 3 6 0 1.858699 0.581929 -0.035781 4 6 0 0.345194 0.689015 -0.026490 5 6 0 -0.344944 -0.688753 -0.001928 6 6 0 -1.858449 -0.581667 0.007364 7 1 0 -3.750176 -1.470645 -0.060601 8 1 0 3.750426 1.470907 0.032184 9 1 0 2.262496 -0.413803 -0.105355 10 1 0 0.023888 1.260646 0.839241 11 1 0 -0.023638 -1.260384 -0.867658 12 1 0 -2.262246 0.414065 0.076937 13 1 0 -2.337372 -2.617535 -0.143601 14 1 0 2.337622 2.617797 0.115183 15 1 0 -0.010556 -1.233529 0.876469 16 1 0 0.010806 1.233791 -0.904886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.257102 0.000000 3 C 5.042731 1.316447 0.000000 4 C 3.800630 2.513653 1.517317 0.000000 5 C 2.513653 3.800630 2.543977 1.541149 0.000000 6 C 1.316447 5.042731 3.895254 2.543977 1.517317 7 H 1.073178 7.133312 5.972701 4.630049 3.494339 8 H 7.133312 1.073178 2.091299 3.494339 4.630049 9 H 5.089447 2.066188 1.076743 2.213250 2.623935 10 H 4.042075 2.805882 2.143094 1.086043 2.154938 11 H 2.805882 4.042075 2.762124 2.154938 1.086043 12 H 2.066188 5.089447 4.125902 2.623935 2.213250 13 H 1.075412 6.563900 5.277803 4.259478 2.776696 14 H 6.563900 1.075412 2.096883 2.776696 4.259478 15 H 2.854759 4.007080 2.760833 2.153617 1.086359 16 H 4.007080 2.854759 2.143589 1.086359 2.153617 6 7 8 9 10 6 C 0.000000 7 H 2.091299 0.000000 8 H 5.972701 8.057317 0.000000 9 H 4.125902 6.105009 2.405200 0.000000 10 H 2.762124 4.744810 3.818721 2.950831 0.000000 11 H 2.143094 3.818721 4.744810 2.554254 3.044890 12 H 1.076743 2.405200 6.105009 4.603464 2.554254 13 H 2.096883 1.821609 7.335363 5.100655 4.645623 14 H 5.277803 7.335363 1.821609 3.040540 2.778396 15 H 2.143589 3.862522 4.708692 2.608197 2.494690 16 H 2.760833 4.708692 3.862522 2.902399 1.744383 11 12 13 14 15 11 H 0.000000 12 H 2.950831 0.000000 13 H 2.778396 3.040540 0.000000 14 H 4.645623 5.100655 7.023621 0.000000 15 H 1.744383 2.902399 2.893110 4.574517 0.000000 16 H 2.494690 2.608197 4.574517 2.893110 3.043246 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685546 -1.604505 -0.035185 2 6 0 2.685546 1.604505 0.035185 3 6 0 1.858574 0.581798 -0.021573 4 6 0 0.345069 0.688884 -0.012281 5 6 0 -0.345069 -0.688884 0.012281 6 6 0 -1.858574 -0.581798 0.021573 7 1 0 -3.750301 -1.470776 -0.046393 8 1 0 3.750301 1.470776 0.046393 9 1 0 2.262371 -0.413934 -0.091146 10 1 0 0.023763 1.260515 0.853450 11 1 0 -0.023763 -1.260515 -0.853450 12 1 0 -2.262371 0.413934 0.091146 13 1 0 -2.337497 -2.617666 -0.129392 14 1 0 2.337497 2.617666 0.129392 15 1 0 -0.010681 -1.233660 0.890677 16 1 0 0.010681 1.233660 -0.890677 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1516101 1.2729224 1.2187822 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1208693640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685255430 A.U. after 10 cycles Convg = 0.6816D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411868 -0.000127494 -0.005579330 2 6 -0.000411868 0.000127494 0.005579330 3 6 0.001662303 0.000010345 -0.001932196 4 6 -0.002016548 0.002000459 -0.000144055 5 6 0.002016548 -0.002000459 0.000144055 6 6 -0.001662303 -0.000010345 0.001932196 7 1 -0.000073751 0.000345895 0.001920872 8 1 0.000073751 -0.000345895 -0.001920872 9 1 -0.000336064 -0.000043966 -0.000098463 10 1 0.000531143 -0.000179738 0.000314503 11 1 -0.000531143 0.000179738 -0.000314503 12 1 0.000336064 0.000043966 0.000098463 13 1 0.000467178 0.000112962 0.001742794 14 1 -0.000467178 -0.000112962 -0.001742794 15 1 -0.000625030 0.000426320 0.000485780 16 1 0.000625030 -0.000426320 -0.000485780 ------------------------------------------------------------------- Cartesian Forces: Max 0.005579330 RMS 0.001504577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001669782 RMS 0.000630724 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 10 11 DE= 1.77D-04 DEPred=-2.36D-04 R=-7.51D-01 Trust test=-7.51D-01 RLast= 1.26D-01 DXMaxT set to 6.31D-02 Eigenvalues --- 0.00000 0.00237 0.00237 0.01247 0.01920 Eigenvalues --- 0.02681 0.02692 0.02725 0.03932 0.03950 Eigenvalues --- 0.05143 0.05312 0.06524 0.09097 0.09190 Eigenvalues --- 0.12349 0.12773 0.13183 0.15967 0.15999 Eigenvalues --- 0.16000 0.16000 0.16606 0.20452 0.21947 Eigenvalues --- 0.22000 0.23870 0.27916 0.28519 0.34255 Eigenvalues --- 0.36957 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37333 0.42734 Eigenvalues --- 0.53930 0.676771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 4.46D-06 Eigenvector: D13 D27 D10 D26 D25 1 0.30543 -0.30543 0.29331 -0.29331 -0.29038 D12 D14 D29 D24 D9 1 0.29038 0.28335 -0.28335 -0.27826 0.27826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.20956561D-04. DIIS coeffs: 0.18043 0.81957 Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.016 Iteration 1 RMS(Cart)= 0.00954002 RMS(Int)= 0.00003383 Iteration 2 RMS(Cart)= 0.00004863 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 ClnCor: largest displacement from symmetrization is 2.57D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48773 -0.00068 -0.00003 -0.00033 -0.00036 2.48736 R2 2.02801 0.00010 -0.00001 -0.00020 -0.00020 2.02781 R3 2.03223 -0.00011 0.00000 0.00031 0.00032 2.03255 R4 2.48773 -0.00068 -0.00003 -0.00033 -0.00036 2.48736 R5 2.02801 0.00010 -0.00001 -0.00020 -0.00020 2.02781 R6 2.03223 -0.00011 0.00000 0.00031 0.00032 2.03255 R7 2.86731 0.00055 0.00003 -0.00110 -0.00108 2.86624 R8 2.03475 -0.00008 0.00000 0.00036 0.00037 2.03512 R9 2.91235 0.00078 0.00002 -0.00099 -0.00097 2.91138 R10 2.05232 0.00000 0.00000 0.00026 0.00026 2.05259 R11 2.05292 -0.00001 -0.00001 0.00036 0.00035 2.05327 R12 2.86731 0.00055 0.00003 -0.00110 -0.00108 2.86624 R13 2.05232 0.00000 0.00000 0.00026 0.00026 2.05259 R14 2.05292 -0.00001 -0.00001 0.00036 0.00035 2.05327 R15 2.03475 -0.00008 0.00000 0.00036 0.00037 2.03512 A1 2.12574 -0.00020 -0.00002 0.00040 0.00039 2.12614 A2 2.13219 -0.00030 -0.00002 0.00080 0.00078 2.13298 A3 2.02371 0.00065 0.00006 -0.00122 -0.00115 2.02256 A4 2.12574 -0.00020 -0.00002 0.00040 0.00039 2.12614 A5 2.13219 -0.00030 -0.00002 0.00080 0.00078 2.13298 A6 2.02371 0.00065 0.00006 -0.00122 -0.00115 2.02256 A7 2.17915 -0.00068 -0.00005 0.00040 0.00034 2.17949 A8 2.07787 0.00068 0.00005 0.00014 0.00019 2.07806 A9 2.02610 0.00000 0.00001 -0.00054 -0.00053 2.02557 A10 1.96458 -0.00034 -0.00004 0.00017 0.00013 1.96471 A11 1.91467 -0.00013 -0.00002 0.00080 0.00078 1.91545 A12 1.91503 -0.00025 -0.00004 0.00078 0.00075 1.91577 A13 1.90218 0.00013 0.00001 0.00020 0.00021 1.90240 A14 1.90007 0.00029 0.00003 -0.00018 -0.00016 1.89991 A15 1.86454 0.00034 0.00006 -0.00189 -0.00184 1.86270 A16 1.96458 -0.00034 -0.00004 0.00017 0.00013 1.96471 A17 1.90218 0.00013 0.00001 0.00020 0.00021 1.90240 A18 1.90007 0.00029 0.00003 -0.00018 -0.00016 1.89991 A19 1.91467 -0.00013 -0.00002 0.00080 0.00078 1.91545 A20 1.91503 -0.00025 -0.00004 0.00078 0.00075 1.91577 A21 1.86454 0.00034 0.00006 -0.00189 -0.00184 1.86270 A22 2.17915 -0.00068 -0.00005 0.00040 0.00034 2.17949 A23 2.07787 0.00068 0.00005 0.00014 0.00019 2.07806 A24 2.02610 0.00000 0.00001 -0.00054 -0.00053 2.02557 D1 -3.11851 -0.00158 -0.00040 -0.00075 -0.00116 -3.11967 D2 0.03558 -0.00167 -0.00059 0.00005 -0.00053 0.03504 D3 -0.03898 0.00153 0.00056 -0.00125 -0.00069 -0.03967 D4 3.11511 0.00144 0.00038 -0.00044 -0.00006 3.11505 D5 3.11851 0.00158 0.00040 0.00075 0.00116 3.11967 D6 -0.03558 0.00167 0.00059 -0.00005 0.00053 -0.03504 D7 0.03898 -0.00153 -0.00056 0.00125 0.00069 0.03967 D8 -3.11511 -0.00144 -0.00038 0.00044 0.00006 -3.11505 D9 -3.07004 0.00027 -0.00012 0.01777 0.01764 -3.05240 D10 -0.94886 0.00011 -0.00015 0.01870 0.01856 -0.93030 D11 1.09441 0.00031 -0.00011 0.01733 0.01723 1.11163 D12 0.08372 0.00018 -0.00030 0.01855 0.01825 0.10196 D13 2.20490 0.00002 -0.00032 0.01948 0.01916 2.22406 D14 -2.03502 0.00022 -0.00029 0.01811 0.01783 -2.01719 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01333 -0.00030 -0.00004 0.00127 0.00123 -1.01209 D17 1.01436 0.00034 0.00005 -0.00098 -0.00093 1.01343 D18 1.01333 0.00030 0.00004 -0.00127 -0.00123 1.01209 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11391 0.00063 0.00009 -0.00225 -0.00216 -1.11607 D21 -1.01436 -0.00034 -0.00005 0.00098 0.00093 -1.01343 D22 1.11391 -0.00063 -0.00009 0.00225 0.00216 1.11607 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.07004 -0.00027 0.00012 -0.01777 -0.01764 3.05240 D25 -0.08372 -0.00018 0.00030 -0.01855 -0.01825 -0.10196 D26 0.94886 -0.00011 0.00015 -0.01870 -0.01856 0.93030 D27 -2.20490 -0.00002 0.00032 -0.01948 -0.01916 -2.22406 D28 -1.09441 -0.00031 0.00011 -0.01733 -0.01723 -1.11163 D29 2.03502 -0.00022 0.00029 -0.01811 -0.01783 2.01719 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.028345 0.001800 NO RMS Displacement 0.009541 0.001200 NO Predicted change in Energy=-3.259035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.684644 -1.603638 -0.053030 2 6 0 2.684894 1.603900 0.024613 3 6 0 1.857927 0.582014 -0.041747 4 6 0 0.344964 0.688705 -0.032714 5 6 0 -0.344714 -0.688443 0.004296 6 6 0 -1.857677 -0.581752 0.013329 7 1 0 -3.749331 -1.470128 -0.062847 8 1 0 3.749581 1.470390 0.034430 9 1 0 2.261503 -0.413346 -0.120354 10 1 0 0.023086 1.268613 0.827456 11 1 0 -0.022836 -1.268351 -0.855873 12 1 0 -2.261253 0.413608 0.091937 13 1 0 -2.337444 -2.616364 -0.156501 14 1 0 2.337694 2.616626 0.128083 15 1 0 -0.008969 -1.225733 0.887006 16 1 0 0.009219 1.225995 -0.915424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.255100 0.000000 3 C 5.041047 1.316256 0.000000 4 C 3.799181 2.513193 1.516747 0.000000 5 C 2.513193 3.799181 2.543189 1.540637 0.000000 6 C 1.316256 5.041047 3.893982 2.543189 1.516747 7 H 1.073070 7.131378 5.971020 4.628685 3.493846 8 H 7.131378 1.073070 2.091261 3.493846 4.628685 9 H 5.087799 2.066290 1.076937 2.212536 2.623658 10 H 4.044364 2.800393 2.143262 1.086182 2.154747 11 H 2.800393 4.044364 2.761145 2.154747 1.086182 12 H 2.066290 5.087799 4.124788 2.623658 2.212536 13 H 1.075579 6.562569 5.276734 4.258417 2.777356 14 H 6.562569 1.075579 2.097300 2.777356 4.258417 15 H 2.861069 4.000931 2.759680 2.153190 1.086546 16 H 4.000931 2.861069 2.143769 1.086546 2.153190 6 7 8 9 10 6 C 0.000000 7 H 2.091261 0.000000 8 H 5.971020 8.055420 0.000000 9 H 4.124788 6.103296 2.405576 0.000000 10 H 2.761145 4.745995 3.815282 2.955983 0.000000 11 H 2.143262 3.815282 4.745995 2.547592 3.044978 12 H 1.076937 2.405576 6.103296 4.602633 2.547592 13 H 2.097300 1.821004 7.334159 5.099501 4.651163 14 H 5.276734 7.334159 1.821004 3.041094 2.768334 15 H 2.143769 3.866815 4.703474 2.613387 2.495263 16 H 2.759680 4.703474 3.866815 2.896956 1.743456 11 12 13 14 15 11 H 0.000000 12 H 2.955983 0.000000 13 H 2.768334 3.041094 0.000000 14 H 4.651163 5.099501 7.022969 0.000000 15 H 1.743456 2.896956 2.905952 4.565799 0.000000 16 H 2.495263 2.613387 4.565799 2.905952 3.043034 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.684769 -1.603769 -0.038822 2 6 0 2.684769 1.603769 0.038822 3 6 0 1.857802 0.581883 -0.027538 4 6 0 0.344839 0.688574 -0.018505 5 6 0 -0.344839 -0.688574 0.018505 6 6 0 -1.857802 -0.581883 0.027538 7 1 0 -3.749456 -1.470259 -0.048638 8 1 0 3.749456 1.470259 0.048638 9 1 0 2.261378 -0.413477 -0.106146 10 1 0 0.022961 1.268482 0.841665 11 1 0 -0.022961 -1.268482 -0.841665 12 1 0 -2.261378 0.413477 0.106146 13 1 0 -2.337569 -2.616495 -0.142292 14 1 0 2.337569 2.616495 0.142292 15 1 0 -0.009094 -1.225864 0.901215 16 1 0 0.009094 1.225864 -0.901215 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1399560 1.2736608 1.2195766 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1586843624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685290944 A.U. after 9 cycles Convg = 0.7970D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242561 -0.000461983 -0.005615213 2 6 -0.000242561 0.000461983 0.005615213 3 6 0.001711791 -0.000237052 -0.001941070 4 6 -0.002369592 0.002464939 -0.000168081 5 6 0.002369592 -0.002464939 0.000168081 6 6 -0.001711791 0.000237052 0.001941070 7 1 -0.000158796 0.000426478 0.001922146 8 1 0.000158796 -0.000426478 -0.001922146 9 1 -0.000336070 0.000104971 -0.000147011 10 1 0.000663615 -0.000265372 0.000326058 11 1 -0.000663615 0.000265372 -0.000326058 12 1 0.000336070 -0.000104971 0.000147011 13 1 0.000548496 0.000253616 0.001731177 14 1 -0.000548496 -0.000253616 -0.001731177 15 1 -0.000758327 0.000573652 0.000550218 16 1 0.000758327 -0.000573652 -0.000550218 ------------------------------------------------------------------- Cartesian Forces: Max 0.005615213 RMS 0.001574665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001660598 RMS 0.000651325 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 10 11 12 DE= -3.55D-05 DEPred=-3.26D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 6.31D-02 DXNew= 1.0607D-01 1.8920D-01 Trust test= 1.09D+00 RLast= 6.31D-02 DXMaxT set to 1.06D-01 Eigenvalues --- -0.01425 0.00008 0.00237 0.00237 0.01247 Eigenvalues --- 0.02486 0.02681 0.02692 0.03205 0.03927 Eigenvalues --- 0.03962 0.05310 0.05314 0.08911 0.09194 Eigenvalues --- 0.09479 0.12159 0.12776 0.13088 0.15999 Eigenvalues --- 0.16000 0.16000 0.16268 0.18454 0.21943 Eigenvalues --- 0.22000 0.23598 0.27584 0.28519 0.31289 Eigenvalues --- 0.35599 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37305 0.38319 Eigenvalues --- 0.53930 0.621221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 2 is 8.17D-05 Eigenvector: D10 D26 D24 D9 D11 1 0.33205 -0.33205 -0.32475 0.32475 0.32290 D28 D13 D27 D2 D6 1 -0.32290 0.19156 -0.19156 -0.18891 0.18891 Use linear search instead of GDIIS. RFO step: Lambda=-1.43348857D-02 EMin=-1.42536297D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.65D-01 in eigenvector direction. Step.Grad= -2.82D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01666059 RMS(Int)= 0.00021053 Iteration 2 RMS(Cart)= 0.00020852 RMS(Int)= 0.00007222 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007222 ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00047 0.00000 -0.00857 -0.00857 2.47879 R2 2.02781 0.00019 0.00000 0.00057 0.00057 2.02838 R3 2.03255 -0.00023 0.00000 0.00309 0.00309 2.03564 R4 2.48736 -0.00047 0.00000 -0.00857 -0.00857 2.47879 R5 2.02781 0.00019 0.00000 0.00057 0.00057 2.02838 R6 2.03255 -0.00023 0.00000 0.00309 0.00309 2.03564 R7 2.86624 0.00077 0.00000 -0.01622 -0.01622 2.85002 R8 2.03512 -0.00021 0.00000 0.00434 0.00434 2.03945 R9 2.91138 0.00106 0.00000 -0.00755 -0.00755 2.90384 R10 2.05259 -0.00008 0.00000 0.00565 0.00565 2.05823 R11 2.05327 -0.00007 0.00000 0.00575 0.00575 2.05903 R12 2.86624 0.00077 0.00000 -0.01622 -0.01622 2.85002 R13 2.05259 -0.00008 0.00000 0.00565 0.00565 2.05823 R14 2.05327 -0.00007 0.00000 0.00575 0.00575 2.05903 R15 2.03512 -0.00021 0.00000 0.00434 0.00434 2.03945 A1 2.12614 -0.00023 0.00000 0.00348 0.00327 2.12941 A2 2.13298 -0.00042 0.00000 0.01376 0.01355 2.14653 A3 2.02256 0.00080 0.00000 -0.01530 -0.01551 2.00704 A4 2.12614 -0.00023 0.00000 0.00348 0.00327 2.12941 A5 2.13298 -0.00042 0.00000 0.01376 0.01355 2.14653 A6 2.02256 0.00080 0.00000 -0.01530 -0.01551 2.00704 A7 2.17949 -0.00069 0.00000 0.01247 0.01239 2.19188 A8 2.07806 0.00063 0.00000 0.00198 0.00189 2.07995 A9 2.02557 0.00006 0.00000 -0.01419 -0.01427 2.01129 A10 1.96471 -0.00025 0.00000 -0.00441 -0.00441 1.96030 A11 1.91545 -0.00020 0.00000 0.00325 0.00325 1.91870 A12 1.91577 -0.00033 0.00000 0.00452 0.00452 1.92030 A13 1.90240 0.00010 0.00000 0.00112 0.00112 1.90352 A14 1.89991 0.00028 0.00000 0.00049 0.00049 1.90040 A15 1.86270 0.00044 0.00000 -0.00506 -0.00507 1.85764 A16 1.96471 -0.00025 0.00000 -0.00441 -0.00441 1.96030 A17 1.90240 0.00010 0.00000 0.00112 0.00112 1.90352 A18 1.89991 0.00028 0.00000 0.00049 0.00049 1.90040 A19 1.91545 -0.00020 0.00000 0.00325 0.00325 1.91870 A20 1.91577 -0.00033 0.00000 0.00452 0.00452 1.92030 A21 1.86270 0.00044 0.00000 -0.00506 -0.00507 1.85764 A22 2.17949 -0.00069 0.00000 0.01247 0.01239 2.19188 A23 2.07806 0.00063 0.00000 0.00198 0.00189 2.07995 A24 2.02557 0.00006 0.00000 -0.01419 -0.01427 2.01129 D1 -3.11967 -0.00157 0.00000 -0.00981 -0.00975 -3.12942 D2 0.03504 -0.00166 0.00000 -0.03500 -0.03506 -0.00001 D3 -0.03967 0.00150 0.00000 0.02909 0.02915 -0.01051 D4 3.11505 0.00141 0.00000 0.00391 0.00385 3.11890 D5 3.11967 0.00157 0.00000 0.00981 0.00975 3.12942 D6 -0.03504 0.00166 0.00000 0.03500 0.03506 0.00001 D7 0.03967 -0.00150 0.00000 -0.02909 -0.02915 0.01051 D8 -3.11505 -0.00141 0.00000 -0.00391 -0.00385 -3.11890 D9 -3.05240 0.00032 0.00000 -0.00156 -0.00160 -3.05400 D10 -0.93030 0.00014 0.00000 -0.00081 -0.00085 -0.93116 D11 1.11163 0.00036 0.00000 -0.00240 -0.00243 1.10920 D12 0.10196 0.00023 0.00000 -0.02617 -0.02613 0.07584 D13 2.22406 0.00005 0.00000 -0.02542 -0.02538 2.19868 D14 -2.01719 0.00027 0.00000 -0.02700 -0.02696 -2.04415 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01209 -0.00035 0.00000 0.00198 0.00198 -1.01011 D17 1.01343 0.00039 0.00000 -0.00316 -0.00316 1.01027 D18 1.01209 0.00035 0.00000 -0.00198 -0.00198 1.01011 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11607 0.00074 0.00000 -0.00515 -0.00515 -1.12122 D21 -1.01343 -0.00039 0.00000 0.00316 0.00316 -1.01027 D22 1.11607 -0.00074 0.00000 0.00515 0.00515 1.12122 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.05240 -0.00032 0.00000 0.00156 0.00160 3.05400 D25 -0.10196 -0.00023 0.00000 0.02617 0.02613 -0.07584 D26 0.93030 -0.00014 0.00000 0.00081 0.00085 0.93116 D27 -2.22406 -0.00005 0.00000 0.02542 0.02538 -2.19868 D28 -1.11163 -0.00036 0.00000 0.00240 0.00243 -1.10920 D29 2.01719 -0.00027 0.00000 0.02700 0.02696 2.04415 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.046520 0.001800 NO RMS Displacement 0.016703 0.001200 NO Predicted change in Energy=-1.923254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676507 -1.599117 -0.058925 2 6 0 2.676757 1.599379 0.030508 3 6 0 1.843402 0.588845 -0.039881 4 6 0 0.338662 0.689716 -0.027783 5 6 0 -0.338412 -0.689454 -0.000634 6 6 0 -1.843152 -0.588583 0.011464 7 1 0 -3.740828 -1.460028 -0.056575 8 1 0 3.741078 1.460290 0.028158 9 1 0 2.236885 -0.414167 -0.102135 10 1 0 0.011916 1.263540 0.838390 11 1 0 -0.011666 -1.263278 -0.866807 12 1 0 -2.236635 0.414429 0.073718 13 1 0 -2.351410 -2.622618 -0.143477 14 1 0 2.351660 2.622881 0.115059 15 1 0 0.006091 -1.234225 0.877859 16 1 0 -0.005841 1.234487 -0.906276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.236650 0.000000 3 C 5.021665 1.311722 0.000000 4 C 3.785626 2.509497 1.508166 0.000000 5 C 2.509497 3.785626 2.529012 1.536644 0.000000 6 C 1.311722 5.021665 3.870356 2.529012 1.508166 7 H 1.073374 7.110060 5.948259 4.611341 3.489033 8 H 7.110060 1.073374 2.089311 3.489033 4.611341 9 H 5.054443 2.065297 1.079231 2.197120 2.591957 10 H 4.028349 2.804788 2.140307 1.089171 2.154269 11 H 2.804788 4.028349 2.748717 2.154269 1.089171 12 H 2.065297 5.054443 4.085343 2.591957 2.197120 13 H 1.077215 6.567953 5.284002 4.268657 2.794583 14 H 6.567953 1.077215 2.102292 2.794583 4.268657 15 H 2.864793 3.984943 2.746187 2.152286 1.089590 16 H 3.984943 2.864793 2.141773 1.089590 2.152286 6 7 8 9 10 6 C 0.000000 7 H 2.089311 0.000000 8 H 5.948259 8.032083 0.000000 9 H 4.085343 6.068687 2.406899 0.000000 10 H 2.748717 4.722486 3.821235 2.941050 0.000000 11 H 2.140307 3.821235 4.722486 2.522240 3.048452 12 H 1.079231 2.406899 6.068687 4.553008 2.522240 13 H 2.102292 1.813739 7.336076 5.092291 4.653128 14 H 5.284002 7.336076 1.813739 3.046967 2.800967 15 H 2.141773 3.868275 4.683218 2.570861 2.498083 16 H 2.746187 4.683218 3.868275 2.897330 1.744998 11 12 13 14 15 11 H 0.000000 12 H 2.941050 0.000000 13 H 2.800967 3.046967 0.000000 14 H 4.653128 5.092291 7.049892 0.000000 15 H 1.744998 2.897330 2.920372 4.578299 0.000000 16 H 2.498083 2.570861 4.578299 2.920372 3.045950 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676632 -1.599248 -0.044716 2 6 0 2.676632 1.599248 0.044716 3 6 0 1.843277 0.588714 -0.025673 4 6 0 0.338537 0.689585 -0.013575 5 6 0 -0.338537 -0.689585 0.013575 6 6 0 -1.843277 -0.588714 0.025673 7 1 0 -3.740953 -1.460159 -0.042367 8 1 0 3.740953 1.460159 0.042367 9 1 0 2.236760 -0.414298 -0.087927 10 1 0 0.011791 1.263409 0.852598 11 1 0 -0.011791 -1.263409 -0.852598 12 1 0 -2.236760 0.414298 0.087927 13 1 0 -2.351535 -2.622749 -0.129268 14 1 0 2.351535 2.622749 0.129268 15 1 0 0.005966 -1.234356 0.892067 16 1 0 -0.005966 1.234356 -0.892067 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2778528 1.2821307 1.2277341 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.6990443713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685010589 A.U. after 10 cycles Convg = 0.7885D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004879962 -0.007298429 -0.002308216 2 6 0.004879962 0.007298429 0.002308216 3 6 0.002338023 -0.007054561 0.000381011 4 6 -0.006087482 0.006981394 -0.000512626 5 6 0.006087482 -0.006981394 0.000512626 6 6 -0.002338023 0.007054561 -0.000381011 7 1 -0.000008643 0.001541776 0.000756648 8 1 0.000008643 -0.001541776 -0.000756648 9 1 0.000482673 0.002012184 -0.000882239 10 1 0.001222443 -0.001466831 -0.000981194 11 1 -0.001222443 0.001466831 0.000981194 12 1 -0.000482673 -0.002012184 0.000882239 13 1 0.001929393 0.001924875 0.000938305 14 1 -0.001929393 -0.001924875 -0.000938305 15 1 -0.001470011 0.001616313 -0.000802488 16 1 0.001470011 -0.001616313 0.000802488 ------------------------------------------------------------------- Cartesian Forces: Max 0.007298429 RMS 0.003228722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005846849 RMS 0.001765197 Search for a local minimum. Step number 13 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 3 4 5 7 6 9 8 11 12 13 10 DE= 4.22D-04 DEPred=-1.92D-04 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.15D-01 DXMaxT set to 5.30D-02 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00237 0.00237 0.01257 0.02137 Eigenvalues --- 0.02681 0.02683 0.02782 0.03939 0.03956 Eigenvalues --- 0.05255 0.05311 0.06165 0.08964 0.09159 Eigenvalues --- 0.12234 0.12757 0.12995 0.14740 0.15999 Eigenvalues --- 0.16000 0.16000 0.16400 0.20817 0.21926 Eigenvalues --- 0.22000 0.23964 0.27653 0.28519 0.34255 Eigenvalues --- 0.36406 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37327 0.39209 Eigenvalues --- 0.53930 0.748771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66351861D-04 EMin= 2.90530858D-05 Quartic linear search produced a step of -0.97655. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.056 Iteration 1 RMS(Cart)= 0.01670761 RMS(Int)= 0.00019083 Iteration 2 RMS(Cart)= 0.00023351 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000861 ClnCor: largest displacement from symmetrization is 3.78D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47879 0.00486 0.00646 0.00073 0.00719 2.48599 R2 2.02838 0.00021 -0.00091 0.00013 -0.00078 2.02760 R3 2.03564 -0.00132 -0.00318 -0.00012 -0.00330 2.03234 R4 2.47879 0.00486 0.00646 0.00073 0.00719 2.48599 R5 2.02838 0.00021 -0.00091 0.00013 -0.00078 2.02760 R6 2.03564 -0.00132 -0.00318 -0.00012 -0.00330 2.03234 R7 2.85002 0.00585 0.01891 -0.00021 0.01870 2.86872 R8 2.03945 -0.00164 -0.00446 -0.00011 -0.00457 2.03488 R9 2.90384 0.00347 0.00984 -0.00008 0.00976 2.91359 R10 2.05823 -0.00192 -0.00590 -0.00008 -0.00598 2.05225 R11 2.05903 -0.00192 -0.00650 0.00011 -0.00639 2.05264 R12 2.85002 0.00585 0.01891 -0.00021 0.01870 2.86872 R13 2.05823 -0.00192 -0.00590 -0.00008 -0.00598 2.05225 R14 2.05903 -0.00192 -0.00650 0.00011 -0.00639 2.05264 R15 2.03945 -0.00164 -0.00446 -0.00011 -0.00457 2.03488 A1 2.12941 -0.00047 -0.00493 0.00001 -0.00490 2.12451 A2 2.14653 -0.00223 -0.01561 -0.00011 -0.01569 2.13084 A3 2.00704 0.00272 0.02068 0.00005 0.02076 2.02780 A4 2.12941 -0.00047 -0.00493 0.00001 -0.00490 2.12451 A5 2.14653 -0.00223 -0.01561 -0.00011 -0.01569 2.13084 A6 2.00704 0.00272 0.02068 0.00005 0.02076 2.02780 A7 2.19188 -0.00225 -0.01659 -0.00005 -0.01664 2.17524 A8 2.07995 -0.00006 0.00175 0.00003 0.00178 2.08174 A9 2.01129 0.00231 0.01489 0.00001 0.01491 2.02620 A10 1.96030 0.00149 0.00140 -0.00013 0.00128 1.96158 A11 1.91870 -0.00067 -0.00529 -0.00033 -0.00562 1.91308 A12 1.92030 -0.00092 -0.00786 -0.00019 -0.00805 1.91225 A13 1.90352 -0.00052 -0.00050 0.00010 -0.00040 1.90312 A14 1.90040 -0.00022 0.00169 -0.00022 0.00147 1.90188 A15 1.85764 0.00082 0.01117 0.00082 0.01198 1.86962 A16 1.96030 0.00149 0.00140 -0.00013 0.00128 1.96158 A17 1.90352 -0.00052 -0.00050 0.00010 -0.00040 1.90312 A18 1.90040 -0.00022 0.00169 -0.00022 0.00147 1.90188 A19 1.91870 -0.00067 -0.00529 -0.00033 -0.00562 1.91308 A20 1.92030 -0.00092 -0.00786 -0.00019 -0.00805 1.91225 A21 1.85764 0.00082 0.01117 0.00082 0.01198 1.86962 A22 2.19188 -0.00225 -0.01659 -0.00005 -0.01664 2.17524 A23 2.07995 -0.00006 0.00175 0.00003 0.00178 2.08174 A24 2.01129 0.00231 0.01489 0.00001 0.01491 2.02620 D1 -3.12942 -0.00077 -0.01989 0.00138 -0.01852 3.13525 D2 -0.00001 -0.00031 -0.00962 -0.00037 -0.00998 -0.00999 D3 -0.01051 0.00043 0.01474 -0.00138 0.01335 0.00283 D4 3.11890 0.00090 0.02501 -0.00313 0.02189 3.14078 D5 3.12942 0.00077 0.01989 -0.00138 0.01852 -3.13525 D6 0.00001 0.00031 0.00962 0.00037 0.00998 0.00999 D7 0.01051 -0.00043 -0.01474 0.00138 -0.01335 -0.00283 D8 -3.11890 -0.00090 -0.02501 0.00313 -0.02189 -3.14078 D9 -3.05400 0.00004 -0.02501 0.01593 -0.00907 -3.06307 D10 -0.93116 -0.00008 -0.02841 0.01575 -0.01267 -0.94382 D11 1.10920 -0.00003 -0.02258 0.01643 -0.00615 1.10305 D12 0.07584 0.00048 -0.01510 0.01425 -0.00085 0.07498 D13 2.19868 0.00035 -0.01851 0.01406 -0.00445 2.19423 D14 -2.04415 0.00041 -0.01268 0.01474 0.00206 -2.04209 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01011 -0.00022 -0.00613 -0.00043 -0.00656 -1.01667 D17 1.01027 0.00034 0.00785 0.00048 0.00833 1.01860 D18 1.01011 0.00022 0.00613 0.00043 0.00656 1.01667 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.12122 0.00056 0.01398 0.00091 0.01489 -1.10632 D21 -1.01027 -0.00034 -0.00785 -0.00048 -0.00833 -1.01860 D22 1.12122 -0.00056 -0.01398 -0.00091 -0.01489 1.10632 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.05400 -0.00004 0.02501 -0.01593 0.00907 3.06307 D25 -0.07584 -0.00048 0.01510 -0.01425 0.00085 -0.07498 D26 0.93116 0.00008 0.02841 -0.01575 0.01267 0.94382 D27 -2.19868 -0.00035 0.01851 -0.01406 0.00445 -2.19423 D28 -1.10920 0.00003 0.02258 -0.01643 0.00615 -1.10305 D29 2.04415 -0.00041 0.01268 -0.01474 -0.00206 2.04209 Item Value Threshold Converged? Maximum Force 0.005847 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.044983 0.001800 NO RMS Displacement 0.016715 0.001200 NO Predicted change in Energy=-3.271417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682751 -1.602311 -0.065178 2 6 0 2.683001 1.602573 0.036761 3 6 0 1.858650 0.579700 -0.032432 4 6 0 0.344608 0.689725 -0.023395 5 6 0 -0.344358 -0.689463 -0.005022 6 6 0 -1.858400 -0.579438 0.004015 7 1 0 -3.747516 -1.470914 -0.049319 8 1 0 3.747766 1.471176 0.020901 9 1 0 2.260689 -0.417113 -0.097629 10 1 0 0.025530 1.256782 0.846113 11 1 0 -0.025280 -1.256520 -0.874531 12 1 0 -2.260439 0.417375 0.069212 13 1 0 -2.330663 -2.616289 -0.132344 14 1 0 2.330913 2.616551 0.103927 15 1 0 -0.014250 -1.237391 0.872845 16 1 0 0.014500 1.237653 -0.901262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.250837 0.000000 3 C 5.038508 1.315527 0.000000 4 C 3.797377 2.510974 1.518062 0.000000 5 C 2.510974 3.797377 2.542591 1.541807 0.000000 6 C 1.315527 5.038508 3.893763 2.542591 1.518062 7 H 1.072960 7.127782 5.969456 4.627581 3.492007 8 H 7.127782 1.072960 2.089578 3.492007 4.627581 9 H 5.083635 2.067738 1.076811 2.214039 2.620882 10 H 4.042233 2.799424 2.142572 1.086006 2.156181 11 H 2.799424 4.042233 2.762249 2.156181 1.086006 12 H 2.067738 5.083635 4.123539 2.620882 2.214039 13 H 1.075467 6.554710 5.270168 4.254253 2.770249 14 H 6.554710 1.075467 2.095326 2.770249 4.254253 15 H 2.852009 4.004946 2.762082 2.155412 1.086208 16 H 4.004946 2.852009 2.142116 1.086208 2.155412 6 7 8 9 10 6 C 0.000000 7 H 2.089578 0.000000 8 H 5.969456 8.052334 0.000000 9 H 4.123539 6.100112 2.406467 0.000000 10 H 2.762249 4.741097 3.818637 2.947629 0.000000 11 H 2.142572 3.818637 4.741097 2.556136 3.046290 12 H 1.076811 2.406467 6.100112 4.600523 2.556136 13 H 2.095326 1.823801 7.326538 5.090982 4.637855 14 H 5.270168 7.326538 1.823801 3.041164 2.777518 15 H 2.142116 3.852557 4.713269 2.605767 2.494634 16 H 2.762082 4.713269 3.852557 2.903351 1.747515 11 12 13 14 15 11 H 0.000000 12 H 2.947629 0.000000 13 H 2.777518 3.041164 0.000000 14 H 4.637855 5.090982 7.012042 0.000000 15 H 1.747515 2.903351 2.877071 4.576450 0.000000 16 H 2.494634 2.605767 4.576450 2.877071 3.045346 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682876 -1.602442 -0.050969 2 6 0 2.682876 1.602442 0.050969 3 6 0 1.858525 0.579569 -0.018224 4 6 0 0.344483 0.689594 -0.009187 5 6 0 -0.344483 -0.689594 0.009187 6 6 0 -1.858525 -0.579569 0.018224 7 1 0 -3.747641 -1.471045 -0.035110 8 1 0 3.747641 1.471045 0.035110 9 1 0 2.260564 -0.417244 -0.083421 10 1 0 0.025405 1.256651 0.860322 11 1 0 -0.025405 -1.256651 -0.860322 12 1 0 -2.260564 0.417244 0.083421 13 1 0 -2.330788 -2.616420 -0.118136 14 1 0 2.330788 2.616420 0.118136 15 1 0 -0.014375 -1.237522 0.887054 16 1 0 0.014375 1.237522 -0.887054 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0916277 1.2752143 1.2207263 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1969854836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685466489 A.U. after 10 cycles Convg = 0.3616D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404790 -0.000790640 0.000646067 2 6 0.000404790 0.000790640 -0.000646067 3 6 0.000382065 -0.000453594 0.000782981 4 6 -0.000740802 0.000604853 -0.000155717 5 6 0.000740802 -0.000604853 0.000155717 6 6 -0.000382065 0.000453594 -0.000782981 7 1 -0.000245552 0.000090987 -0.000258355 8 1 0.000245552 -0.000090987 0.000258355 9 1 -0.000162319 0.000208679 -0.000487700 10 1 0.000239284 -0.000096934 -0.000021456 11 1 -0.000239284 0.000096934 0.000021456 12 1 0.000162319 -0.000208679 0.000487700 13 1 0.000105890 0.000273834 -0.000253879 14 1 -0.000105890 -0.000273834 0.000253879 15 1 -0.000128998 0.000355270 0.000250624 16 1 0.000128998 -0.000355270 -0.000250624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790640 RMS 0.000407049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000748104 RMS 0.000249610 Search for a local minimum. Step number 14 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 1 2 3 4 5 7 6 9 8 11 12 13 10 14 DE= -3.37D-05 DEPred=-3.27D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 5.49D-02 DXNew= 8.9191D-02 1.6455D-01 Trust test= 1.03D+00 RLast= 5.49D-02 DXMaxT set to 8.92D-02 Use linear search instead of GDIIS. Eigenvalues --- -0.05068 0.00006 0.00237 0.00237 0.01249 Eigenvalues --- 0.02423 0.02681 0.02682 0.02968 0.03961 Eigenvalues --- 0.03982 0.04766 0.05317 0.08917 0.09161 Eigenvalues --- 0.10830 0.12704 0.12749 0.14315 0.16000 Eigenvalues --- 0.16000 0.16000 0.16082 0.20373 0.21955 Eigenvalues --- 0.22000 0.22801 0.27591 0.28519 0.31938 Eigenvalues --- 0.35597 0.37190 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.38534 Eigenvalues --- 0.53930 0.558701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.06855991D-02 EMin=-5.06823999D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.23D-01 in eigenvector direction. Step.Grad= -8.97D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01126630 RMS(Int)= 0.00013582 Iteration 2 RMS(Cart)= 0.00012921 RMS(Int)= 0.00005823 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005823 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48599 0.00067 0.00000 0.01371 0.01371 2.49970 R2 2.02760 0.00025 0.00000 0.00377 0.00377 2.03137 R3 2.03234 -0.00021 0.00000 -0.00021 -0.00021 2.03212 R4 2.48599 0.00067 0.00000 0.01371 0.01371 2.49970 R5 2.02760 0.00025 0.00000 0.00377 0.00377 2.03137 R6 2.03234 -0.00021 0.00000 -0.00021 -0.00021 2.03212 R7 2.86872 0.00075 0.00000 -0.00047 -0.00047 2.86825 R8 2.03488 -0.00022 0.00000 0.00036 0.00036 2.03524 R9 2.91359 0.00048 0.00000 -0.00733 -0.00733 2.90627 R10 2.05225 -0.00014 0.00000 0.00410 0.00410 2.05636 R11 2.05264 -0.00002 0.00000 0.00658 0.00658 2.05922 R12 2.86872 0.00075 0.00000 -0.00047 -0.00047 2.86825 R13 2.05225 -0.00014 0.00000 0.00410 0.00410 2.05636 R14 2.05264 -0.00002 0.00000 0.00658 0.00658 2.05922 R15 2.03488 -0.00022 0.00000 0.00036 0.00036 2.03524 A1 2.12451 0.00007 0.00000 0.00685 0.00676 2.13127 A2 2.13084 -0.00022 0.00000 -0.00042 -0.00051 2.13032 A3 2.02780 0.00015 0.00000 -0.00623 -0.00632 2.02148 A4 2.12451 0.00007 0.00000 0.00685 0.00676 2.13127 A5 2.13084 -0.00022 0.00000 -0.00042 -0.00051 2.13032 A6 2.02780 0.00015 0.00000 -0.00623 -0.00632 2.02148 A7 2.17524 0.00014 0.00000 0.00088 0.00083 2.17607 A8 2.08174 0.00002 0.00000 0.01849 0.01844 2.10018 A9 2.02620 -0.00015 0.00000 -0.01943 -0.01947 2.00673 A10 1.96158 0.00030 0.00000 -0.00049 -0.00051 1.96107 A11 1.91308 -0.00018 0.00000 -0.00875 -0.00876 1.90432 A12 1.91225 -0.00013 0.00000 -0.00259 -0.00259 1.90966 A13 1.90312 -0.00009 0.00000 -0.00025 -0.00027 1.90286 A14 1.90188 -0.00012 0.00000 -0.00331 -0.00332 1.89855 A15 1.86962 0.00022 0.00000 0.01630 0.01630 1.88592 A16 1.96158 0.00030 0.00000 -0.00049 -0.00051 1.96107 A17 1.90312 -0.00009 0.00000 -0.00025 -0.00027 1.90286 A18 1.90188 -0.00012 0.00000 -0.00331 -0.00332 1.89855 A19 1.91308 -0.00018 0.00000 -0.00875 -0.00876 1.90432 A20 1.91225 -0.00013 0.00000 -0.00259 -0.00259 1.90966 A21 1.86962 0.00022 0.00000 0.01630 0.01630 1.88592 A22 2.17524 0.00014 0.00000 0.00088 0.00083 2.17607 A23 2.08174 0.00002 0.00000 0.01849 0.01844 2.10018 A24 2.02620 -0.00015 0.00000 -0.01943 -0.01947 2.00673 D1 3.13525 0.00015 0.00000 0.02073 0.02083 -3.12711 D2 -0.00999 0.00031 0.00000 0.00178 0.00167 -0.00832 D3 0.00283 -0.00031 0.00000 -0.00521 -0.00510 -0.00226 D4 3.14078 -0.00016 0.00000 -0.02415 -0.02426 3.11652 D5 -3.13525 -0.00015 0.00000 -0.02073 -0.02083 3.12711 D6 0.00999 -0.00031 0.00000 -0.00178 -0.00167 0.00832 D7 -0.00283 0.00031 0.00000 0.00521 0.00510 0.00226 D8 -3.14078 0.00016 0.00000 0.02415 0.02426 -3.11652 D9 -3.06307 0.00010 0.00000 0.00193 0.00185 -3.06122 D10 -0.94382 0.00006 0.00000 -0.00484 -0.00491 -0.94873 D11 1.10305 0.00014 0.00000 0.00828 0.00820 1.11124 D12 0.07498 0.00025 0.00000 -0.01640 -0.01633 0.05866 D13 2.19423 0.00021 0.00000 -0.02317 -0.02309 2.17114 D14 -2.04209 0.00030 0.00000 -0.01005 -0.00998 -2.05207 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01667 -0.00009 0.00000 -0.01159 -0.01160 -1.02827 D17 1.01860 0.00005 0.00000 0.00590 0.00590 1.02450 D18 1.01667 0.00009 0.00000 0.01159 0.01160 1.02827 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10632 0.00014 0.00000 0.01750 0.01750 -1.08883 D21 -1.01860 -0.00005 0.00000 -0.00590 -0.00590 -1.02450 D22 1.10632 -0.00014 0.00000 -0.01750 -0.01750 1.08883 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.06307 -0.00010 0.00000 -0.00193 -0.00185 3.06122 D25 -0.07498 -0.00025 0.00000 0.01640 0.01633 -0.05866 D26 0.94382 -0.00006 0.00000 0.00484 0.00491 0.94873 D27 -2.19423 -0.00021 0.00000 0.02317 0.02309 -2.17114 D28 -1.10305 -0.00014 0.00000 -0.00828 -0.00820 -1.11124 D29 2.04209 -0.00030 0.00000 0.01005 0.00998 2.05207 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.039623 0.001800 NO RMS Displacement 0.011263 0.001200 NO Predicted change in Energy=-2.372865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686056 -1.606931 -0.058066 2 6 0 2.686306 1.607193 0.029648 3 6 0 1.856799 0.579133 -0.039371 4 6 0 0.342999 0.688350 -0.024208 5 6 0 -0.342749 -0.688088 -0.004209 6 6 0 -1.856549 -0.578871 0.010954 7 1 0 -3.753592 -1.480881 -0.057111 8 1 0 3.753842 1.481143 0.028694 9 1 0 2.239722 -0.426150 -0.091442 10 1 0 0.035199 1.250829 0.854999 11 1 0 -0.034949 -1.250567 -0.883416 12 1 0 -2.239472 0.426412 0.063025 13 1 0 -2.334111 -2.620228 -0.133879 14 1 0 2.334361 2.620490 0.105462 15 1 0 -0.010030 -1.232971 0.878870 16 1 0 0.010280 1.233233 -0.907287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.261036 0.000000 3 C 5.041503 1.322783 0.000000 4 C 3.800610 2.517591 1.517811 0.000000 5 C 2.517591 3.800610 2.538719 1.537931 0.000000 6 C 1.322783 5.041503 3.890046 2.538719 1.517811 7 H 1.074952 7.142550 5.976659 4.635591 3.502167 8 H 7.142550 1.074952 2.101673 3.502167 4.635591 9 H 5.065436 2.085326 1.077003 2.200952 2.597186 10 H 4.050396 2.799387 2.137592 1.088177 2.154178 11 H 2.799387 4.050396 2.763860 2.154178 1.088177 12 H 2.085326 5.065436 4.100395 2.597186 2.200952 13 H 1.075353 6.565244 5.273383 4.257421 2.777680 14 H 6.565244 1.075353 2.101472 2.777680 4.257421 15 H 2.859862 4.007236 2.758974 2.152128 1.089691 16 H 4.007236 2.859862 2.142605 1.089691 2.152128 6 7 8 9 10 6 C 0.000000 7 H 2.101673 0.000000 8 H 5.976659 8.071091 0.000000 9 H 4.100395 6.085511 2.438188 0.000000 10 H 2.763860 4.759109 3.816298 2.927102 0.000000 11 H 2.137592 3.816298 4.759109 2.545783 3.046964 12 H 1.077003 2.438188 6.085511 4.562225 2.545783 13 H 2.101472 1.821794 7.342401 5.073039 4.645061 14 H 5.273383 7.342401 1.821794 3.054463 2.779195 15 H 2.142605 3.866752 4.717621 2.579505 2.484327 16 H 2.758974 4.717621 3.866752 2.896475 1.762549 11 12 13 14 15 11 H 0.000000 12 H 2.927102 0.000000 13 H 2.779195 3.054463 0.000000 14 H 4.645061 5.073039 7.022610 0.000000 15 H 1.762549 2.896475 2.889895 4.576407 0.000000 16 H 2.484327 2.579505 4.576407 2.889895 3.045149 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686181 -1.607062 -0.043857 2 6 0 2.686181 1.607062 0.043857 3 6 0 1.856674 0.579002 -0.025163 4 6 0 0.342874 0.688219 -0.010000 5 6 0 -0.342874 -0.688219 0.010000 6 6 0 -1.856674 -0.579002 0.025163 7 1 0 -3.753717 -1.481012 -0.042903 8 1 0 3.753717 1.481012 0.042903 9 1 0 2.239597 -0.426281 -0.077233 10 1 0 0.035074 1.250698 0.869207 11 1 0 -0.035074 -1.250698 -0.869207 12 1 0 -2.239597 0.426281 0.077233 13 1 0 -2.334236 -2.620359 -0.119671 14 1 0 2.334236 2.620359 0.119671 15 1 0 -0.010155 -1.233102 0.893078 16 1 0 0.010155 1.233102 -0.893078 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1021170 1.2731591 1.2192052 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 210.9822767798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685043190 A.U. after 10 cycles Convg = 0.3325D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003637971 0.007137438 -0.000572673 2 6 -0.003637971 -0.007137438 0.000572673 3 6 0.004957414 0.005203681 0.002117564 4 6 -0.000359919 0.004352978 -0.001241332 5 6 0.000359919 -0.004352978 0.001241332 6 6 -0.004957414 -0.005203681 -0.002117564 7 1 0.001440475 0.000991445 0.000548420 8 1 -0.001440475 -0.000991445 -0.000548420 9 1 0.002730906 0.001622256 -0.001212581 10 1 -0.000622728 0.000051469 -0.002444912 11 1 0.000622728 -0.000051469 0.002444912 12 1 -0.002730906 -0.001622256 0.001212581 13 1 0.000793792 0.000404202 0.000702952 14 1 -0.000793792 -0.000404202 -0.000702952 15 1 -0.000266589 0.000288217 -0.002839587 16 1 0.000266589 -0.000288217 0.002839587 ------------------------------------------------------------------- Cartesian Forces: Max 0.007137438 RMS 0.002677488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010349722 RMS 0.002138508 Search for a local minimum. Step number 15 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 3 4 5 7 6 9 8 11 12 13 10 15 14 DE= 4.23D-04 DEPred=-2.37D-04 R=-1.78D+00 Trust test=-1.78D+00 RLast= 8.92D-02 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00237 0.00237 0.01273 0.02278 Eigenvalues --- 0.02681 0.02682 0.02812 0.04004 0.04014 Eigenvalues --- 0.04788 0.05337 0.05731 0.09132 0.09133 Eigenvalues --- 0.12621 0.12723 0.13503 0.14690 0.15998 Eigenvalues --- 0.16000 0.16000 0.16404 0.20506 0.21993 Eigenvalues --- 0.22001 0.24576 0.27611 0.28519 0.33946 Eigenvalues --- 0.36851 0.37188 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.38446 Eigenvalues --- 0.53930 0.790281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.27676131D-04 EMin= 1.64010419D-05 Quartic linear search produced a step of -0.96121. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.01377157 RMS(Int)= 0.00015140 Iteration 2 RMS(Cart)= 0.00015734 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000597 ClnCor: largest displacement from symmetrization is 5.83D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49970 -0.01035 -0.01318 -0.00058 -0.01376 2.48594 R2 2.03137 -0.00131 -0.00362 -0.00006 -0.00368 2.02768 R3 2.03212 -0.00017 0.00021 -0.00002 0.00018 2.03231 R4 2.49970 -0.01035 -0.01318 -0.00058 -0.01376 2.48594 R5 2.03137 -0.00131 -0.00362 -0.00006 -0.00368 2.02768 R6 2.03212 -0.00017 0.00021 -0.00002 0.00018 2.03231 R7 2.86825 0.00193 0.00046 0.00045 0.00091 2.86916 R8 2.03524 -0.00048 -0.00035 -0.00005 -0.00040 2.03484 R9 2.90627 0.00265 0.00704 0.00032 0.00736 2.91363 R10 2.05636 -0.00177 -0.00394 -0.00021 -0.00415 2.05220 R11 2.05922 -0.00253 -0.00633 -0.00012 -0.00645 2.05277 R12 2.86825 0.00193 0.00046 0.00045 0.00091 2.86916 R13 2.05636 -0.00177 -0.00394 -0.00021 -0.00415 2.05220 R14 2.05922 -0.00253 -0.00633 -0.00012 -0.00645 2.05277 R15 2.03524 -0.00048 -0.00035 -0.00005 -0.00040 2.03484 A1 2.13127 -0.00100 -0.00650 0.00008 -0.00641 2.12486 A2 2.13032 -0.00040 0.00049 -0.00024 0.00026 2.13059 A3 2.02148 0.00141 0.00608 0.00015 0.00624 2.02772 A4 2.13127 -0.00100 -0.00650 0.00008 -0.00641 2.12486 A5 2.13032 -0.00040 0.00049 -0.00024 0.00026 2.13059 A6 2.02148 0.00141 0.00608 0.00015 0.00624 2.02772 A7 2.17607 -0.00039 -0.00080 -0.00001 -0.00080 2.17527 A8 2.10018 -0.00296 -0.01773 0.00004 -0.01768 2.08250 A9 2.00673 0.00336 0.01872 -0.00005 0.01868 2.02541 A10 1.96107 -0.00057 0.00049 -0.00023 0.00027 1.96133 A11 1.90432 0.00078 0.00842 -0.00032 0.00810 1.91242 A12 1.90966 0.00015 0.00249 -0.00015 0.00234 1.91199 A13 1.90286 0.00000 0.00026 0.00002 0.00028 1.90313 A14 1.89855 0.00060 0.00319 -0.00007 0.00312 1.90168 A15 1.88592 -0.00100 -0.01567 0.00080 -0.01487 1.87105 A16 1.96107 -0.00057 0.00049 -0.00023 0.00027 1.96133 A17 1.90286 0.00000 0.00026 0.00002 0.00028 1.90313 A18 1.89855 0.00060 0.00319 -0.00007 0.00312 1.90168 A19 1.90432 0.00078 0.00842 -0.00032 0.00810 1.91242 A20 1.90966 0.00015 0.00249 -0.00015 0.00234 1.91199 A21 1.88592 -0.00100 -0.01567 0.00080 -0.01487 1.87105 A22 2.17607 -0.00039 -0.00080 -0.00001 -0.00080 2.17527 A23 2.10018 -0.00296 -0.01773 0.00004 -0.01768 2.08250 A24 2.00673 0.00336 0.01872 -0.00005 0.01868 2.02541 D1 -3.12711 -0.00077 -0.02003 0.00037 -0.01967 3.13641 D2 -0.00832 -0.00003 -0.00160 -0.00053 -0.00212 -0.01045 D3 -0.00226 0.00020 0.00490 -0.00109 0.00380 0.00154 D4 3.11652 0.00095 0.02332 -0.00198 0.02135 3.13787 D5 3.12711 0.00077 0.02003 -0.00037 0.01967 -3.13641 D6 0.00832 0.00003 0.00160 0.00053 0.00212 0.01045 D7 0.00226 -0.00020 -0.00490 0.00109 -0.00380 -0.00154 D8 -3.11652 -0.00095 -0.02332 0.00198 -0.02135 -3.13787 D9 -3.06122 -0.00006 -0.00178 0.01480 0.01303 -3.04818 D10 -0.94873 0.00012 0.00472 0.01445 0.01917 -0.92956 D11 1.11124 -0.00055 -0.00788 0.01515 0.00727 1.11852 D12 0.05866 0.00058 0.01569 0.01395 0.02964 0.08830 D13 2.17114 0.00076 0.02219 0.01360 0.03579 2.20693 D14 -2.05207 0.00010 0.00959 0.01430 0.02388 -2.02818 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02827 0.00062 0.01115 -0.00055 0.01060 -1.01766 D17 1.02450 -0.00024 -0.00567 0.00039 -0.00529 1.01922 D18 1.02827 -0.00062 -0.01115 0.00055 -0.01060 1.01766 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08883 -0.00086 -0.01682 0.00093 -0.01589 -1.10471 D21 -1.02450 0.00024 0.00567 -0.00039 0.00529 -1.01922 D22 1.08883 0.00086 0.01682 -0.00093 0.01589 1.10471 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.06122 0.00006 0.00178 -0.01480 -0.01303 3.04818 D25 -0.05866 -0.00058 -0.01569 -0.01395 -0.02964 -0.08830 D26 0.94873 -0.00012 -0.00472 -0.01445 -0.01917 0.92956 D27 -2.17114 -0.00076 -0.02219 -0.01360 -0.03579 -2.20693 D28 -1.11124 0.00055 0.00788 -0.01515 -0.00727 -1.11852 D29 2.05207 -0.00010 -0.00959 -0.01430 -0.02388 2.02818 Item Value Threshold Converged? Maximum Force 0.010350 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.038198 0.001800 NO RMS Displacement 0.013788 0.001200 NO Predicted change in Energy=-3.118311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682620 -1.602014 -0.067337 2 6 0 2.682870 1.602276 0.038920 3 6 0 1.858601 0.579933 -0.038188 4 6 0 0.344319 0.689789 -0.028719 5 6 0 -0.344069 -0.689527 0.000302 6 6 0 -1.858351 -0.579671 0.009771 7 1 0 -3.747492 -1.471072 -0.051853 8 1 0 3.747742 1.471334 0.023436 9 1 0 2.259935 -0.416741 -0.109294 10 1 0 0.026512 1.262670 0.837396 11 1 0 -0.026262 -1.262408 -0.865813 12 1 0 -2.259685 0.417003 0.080877 13 1 0 -2.330216 -2.615250 -0.143214 14 1 0 2.330466 2.615512 0.114797 15 1 0 -0.013353 -1.230510 0.882323 16 1 0 0.013603 1.230773 -0.910740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.250380 0.000000 3 C 5.038297 1.315503 0.000000 4 C 3.796868 2.511181 1.518292 0.000000 5 C 2.511181 3.796868 2.542590 1.541827 0.000000 6 C 1.315503 5.038297 3.893934 2.542590 1.518292 7 H 1.073004 7.127641 5.969513 4.627393 3.492395 8 H 7.127641 1.073004 2.089795 3.492395 4.627393 9 H 5.082862 2.068156 1.076793 2.213704 2.620546 10 H 4.045288 2.794483 2.142272 1.085978 2.156184 11 H 2.794483 4.045288 2.762588 2.156184 1.085978 12 H 2.068156 5.082862 4.123228 2.620546 2.213704 13 H 1.075450 6.553757 5.269385 4.253178 2.770160 14 H 6.553757 1.075450 2.095147 2.770160 4.253178 15 H 2.857421 4.000703 2.762112 2.155336 1.086277 16 H 4.000703 2.857421 2.142185 1.086277 2.155336 6 7 8 9 10 6 C 0.000000 7 H 2.089795 0.000000 8 H 5.969513 8.052450 0.000000 9 H 4.123228 6.099516 2.407491 0.000000 10 H 2.762588 4.744177 3.814921 2.950394 0.000000 11 H 2.142272 3.814921 4.744177 2.552288 3.046264 12 H 1.076793 2.407491 6.099516 4.599811 2.552288 13 H 2.095147 1.823776 7.325948 5.089605 4.642631 14 H 5.269385 7.325948 1.823776 3.041340 2.767767 15 H 2.142185 3.856727 4.709935 2.610242 2.493904 16 H 2.762112 4.709935 3.856727 2.898728 1.748475 11 12 13 14 15 11 H 0.000000 12 H 2.950394 0.000000 13 H 2.767767 3.041340 0.000000 14 H 4.642631 5.089605 7.010662 0.000000 15 H 1.748475 2.898728 2.887401 4.568859 0.000000 16 H 2.493904 2.610242 4.568859 2.887401 3.045278 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682745 -1.602145 -0.053129 2 6 0 2.682745 1.602145 0.053129 3 6 0 1.858476 0.579802 -0.023979 4 6 0 0.344194 0.689658 -0.014510 5 6 0 -0.344194 -0.689658 0.014510 6 6 0 -1.858476 -0.579802 0.023979 7 1 0 -3.747617 -1.471203 -0.037645 8 1 0 3.747617 1.471203 0.037645 9 1 0 2.259810 -0.416872 -0.095085 10 1 0 0.026387 1.262539 0.851605 11 1 0 -0.026387 -1.262539 -0.851605 12 1 0 -2.259810 0.416872 0.095085 13 1 0 -2.330341 -2.615381 -0.129006 14 1 0 2.330341 2.615381 0.129006 15 1 0 -0.013478 -1.230642 0.896532 16 1 0 0.013478 1.230642 -0.896532 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0755745 1.2753070 1.2209213 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1951563938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685501685 A.U. after 10 cycles Convg = 0.6078D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430414 -0.000785357 0.000444695 2 6 0.000430414 0.000785357 -0.000444695 3 6 0.000204378 -0.000549357 0.000906497 4 6 -0.000520427 0.000553570 -0.000196898 5 6 0.000520427 -0.000553570 0.000196898 6 6 -0.000204378 0.000549357 -0.000906497 7 1 -0.000205112 0.000114138 -0.000189782 8 1 0.000205112 -0.000114138 0.000189782 9 1 -0.000059791 0.000247848 -0.000631879 10 1 0.000157566 0.000003132 -0.000144522 11 1 -0.000157566 -0.000003132 0.000144522 12 1 0.000059791 -0.000247848 0.000631879 13 1 0.000101991 0.000252680 -0.000163115 14 1 -0.000101991 -0.000252680 0.000163115 15 1 -0.000087477 0.000324945 0.000149270 16 1 0.000087477 -0.000324945 -0.000149270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906497 RMS 0.000388300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000666724 RMS 0.000233454 Search for a local minimum. Step number 16 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 1 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 DE= -3.52D-05 DEPred=-3.12D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 4.93D-02 DXNew= 8.4090D-02 1.4796D-01 Trust test= 1.13D+00 RLast= 4.93D-02 DXMaxT set to 8.41D-02 Use linear search instead of GDIIS. Eigenvalues --- -0.00382 0.00237 0.00237 0.00258 0.01250 Eigenvalues --- 0.02139 0.02681 0.02682 0.02751 0.03966 Eigenvalues --- 0.04041 0.05122 0.05319 0.06832 0.09141 Eigenvalues --- 0.09157 0.12745 0.12753 0.14254 0.16000 Eigenvalues --- 0.16000 0.16000 0.16348 0.19743 0.20729 Eigenvalues --- 0.21958 0.22000 0.27241 0.28519 0.33476 Eigenvalues --- 0.35837 0.37144 0.37180 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.38259 Eigenvalues --- 0.53930 0.669571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.94719605D-03 EMin=-3.82113521D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.01304855 RMS(Int)= 0.00007282 Iteration 2 RMS(Cart)= 0.00009206 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 ClnCor: largest displacement from symmetrization is 3.87D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48594 0.00065 0.00000 0.00384 0.00384 2.48978 R2 2.02768 0.00021 0.00000 0.00071 0.00071 2.02839 R3 2.03231 -0.00019 0.00000 -0.00059 -0.00059 2.03171 R4 2.48594 0.00065 0.00000 0.00384 0.00384 2.48978 R5 2.02768 0.00021 0.00000 0.00071 0.00071 2.02839 R6 2.03231 -0.00019 0.00000 -0.00059 -0.00059 2.03171 R7 2.86916 0.00067 0.00000 -0.00687 -0.00687 2.86229 R8 2.03484 -0.00021 0.00000 -0.00066 -0.00066 2.03418 R9 2.91363 0.00050 0.00000 0.00100 0.00100 2.91463 R10 2.05220 -0.00016 0.00000 0.00139 0.00139 2.05359 R11 2.05277 -0.00007 0.00000 0.00157 0.00157 2.05434 R12 2.86916 0.00067 0.00000 -0.00687 -0.00687 2.86229 R13 2.05220 -0.00016 0.00000 0.00139 0.00139 2.05359 R14 2.05277 -0.00007 0.00000 0.00157 0.00157 2.05434 R15 2.03484 -0.00021 0.00000 -0.00066 -0.00066 2.03418 A1 2.12486 0.00002 0.00000 -0.00364 -0.00365 2.12121 A2 2.13059 -0.00019 0.00000 -0.00003 -0.00005 2.13054 A3 2.02772 0.00017 0.00000 0.00373 0.00372 2.03143 A4 2.12486 0.00002 0.00000 -0.00364 -0.00365 2.12121 A5 2.13059 -0.00019 0.00000 -0.00003 -0.00005 2.13054 A6 2.02772 0.00017 0.00000 0.00373 0.00372 2.03143 A7 2.17527 0.00011 0.00000 -0.00094 -0.00094 2.17433 A8 2.08250 -0.00008 0.00000 -0.00494 -0.00494 2.07756 A9 2.02541 -0.00003 0.00000 0.00590 0.00590 2.03130 A10 1.96133 0.00026 0.00000 0.00578 0.00578 1.96711 A11 1.91242 -0.00012 0.00000 -0.00035 -0.00037 1.91205 A12 1.91199 -0.00011 0.00000 -0.00349 -0.00349 1.90851 A13 1.90313 -0.00008 0.00000 0.00063 0.00063 1.90376 A14 1.90168 -0.00009 0.00000 -0.00112 -0.00111 1.90057 A15 1.87105 0.00013 0.00000 -0.00179 -0.00179 1.86926 A16 1.96133 0.00026 0.00000 0.00578 0.00578 1.96711 A17 1.90313 -0.00008 0.00000 0.00063 0.00063 1.90376 A18 1.90168 -0.00009 0.00000 -0.00112 -0.00111 1.90057 A19 1.91242 -0.00012 0.00000 -0.00035 -0.00037 1.91205 A20 1.91199 -0.00011 0.00000 -0.00349 -0.00349 1.90851 A21 1.87105 0.00013 0.00000 -0.00179 -0.00179 1.86926 A22 2.17527 0.00011 0.00000 -0.00094 -0.00094 2.17433 A23 2.08250 -0.00008 0.00000 -0.00494 -0.00494 2.07756 A24 2.02541 -0.00003 0.00000 0.00590 0.00590 2.03130 D1 3.13641 0.00006 0.00000 0.00218 0.00219 3.13860 D2 -0.01045 0.00028 0.00000 0.00701 0.00700 -0.00344 D3 0.00154 -0.00027 0.00000 -0.00740 -0.00739 -0.00585 D4 3.13787 -0.00005 0.00000 -0.00256 -0.00257 3.13530 D5 -3.13641 -0.00006 0.00000 -0.00218 -0.00219 -3.13860 D6 0.01045 -0.00028 0.00000 -0.00701 -0.00700 0.00344 D7 -0.00154 0.00027 0.00000 0.00740 0.00739 0.00585 D8 -3.13787 0.00005 0.00000 0.00256 0.00257 -3.13530 D9 -3.04818 0.00010 0.00000 0.01905 0.01904 -3.02914 D10 -0.92956 0.00009 0.00000 0.02347 0.02346 -0.90610 D11 1.11852 0.00012 0.00000 0.01905 0.01905 1.13757 D12 0.08830 0.00031 0.00000 0.02371 0.02371 0.11201 D13 2.20693 0.00030 0.00000 0.02813 0.02813 2.23506 D14 -2.02818 0.00033 0.00000 0.02371 0.02372 -2.00446 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01766 -0.00004 0.00000 0.00381 0.00381 -1.01385 D17 1.01922 0.00003 0.00000 0.00139 0.00139 1.02061 D18 1.01766 0.00004 0.00000 -0.00381 -0.00381 1.01385 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10471 0.00006 0.00000 -0.00242 -0.00242 -1.10713 D21 -1.01922 -0.00003 0.00000 -0.00139 -0.00139 -1.02061 D22 1.10471 -0.00006 0.00000 0.00242 0.00242 1.10713 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.04818 -0.00010 0.00000 -0.01905 -0.01904 3.02914 D25 -0.08830 -0.00031 0.00000 -0.02371 -0.02371 -0.11201 D26 0.92956 -0.00009 0.00000 -0.02347 -0.02346 0.90610 D27 -2.20693 -0.00030 0.00000 -0.02813 -0.02813 -2.23506 D28 -1.11852 -0.00012 0.00000 -0.01905 -0.01905 -1.13757 D29 2.02818 -0.00033 0.00000 -0.02371 -0.02372 2.00446 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.038341 0.001800 NO RMS Displacement 0.013046 0.001200 NO Predicted change in Energy=-8.044230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682335 -1.603641 -0.069619 2 6 0 2.682585 1.603903 0.041202 3 6 0 1.858649 0.579452 -0.045594 4 6 0 0.347924 0.688083 -0.035985 5 6 0 -0.347674 -0.687821 0.007568 6 6 0 -1.858399 -0.579190 0.017177 7 1 0 -3.747310 -1.470360 -0.055281 8 1 0 3.747560 1.470622 0.026864 9 1 0 2.266349 -0.413249 -0.129583 10 1 0 0.030859 1.273717 0.822766 11 1 0 -0.030609 -1.273455 -0.851183 12 1 0 -2.266099 0.413511 0.101166 13 1 0 -2.328412 -2.614739 -0.160927 14 1 0 2.328662 2.615001 0.132510 15 1 0 -0.019188 -1.220371 0.896552 16 1 0 0.019438 1.220633 -0.924969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.251639 0.000000 3 C 5.038552 1.317537 0.000000 4 C 3.799421 2.509049 1.514656 0.000000 5 C 2.509049 3.799421 2.544929 1.542357 0.000000 6 C 1.317537 5.038552 3.893948 2.544929 1.514656 7 H 1.073378 7.127689 5.968969 4.629275 3.489104 8 H 7.127689 1.073378 2.089837 3.489104 4.629275 9 H 5.090197 2.066718 1.076443 2.214057 2.631979 10 H 4.054252 2.784155 2.139362 1.086715 2.157653 11 H 2.784155 4.054252 2.766140 2.157653 1.086715 12 H 2.066718 5.090197 4.130692 2.631979 2.214057 13 H 1.075137 6.553464 5.267602 4.252884 2.768525 14 H 6.553464 1.075137 2.096687 2.768525 4.252884 15 H 2.858800 4.000966 2.766455 2.155596 1.087108 16 H 4.000966 2.858800 2.137079 1.087108 2.155596 6 7 8 9 10 6 C 0.000000 7 H 2.089837 0.000000 8 H 5.968969 8.051658 0.000000 9 H 4.130692 6.106316 2.401548 0.000000 10 H 2.766140 4.751366 3.806061 2.958080 0.000000 11 H 2.139362 3.806061 4.751366 2.556692 3.048600 12 H 1.076443 2.401548 6.106316 4.613010 2.556692 13 H 2.096687 1.825935 7.324130 5.095034 4.653375 14 H 5.267602 7.324130 1.825935 3.040210 2.748708 15 H 2.137079 3.855823 4.710222 2.632124 2.495681 16 H 2.766455 4.710222 3.855823 2.889778 1.748578 11 12 13 14 15 11 H 0.000000 12 H 2.958080 0.000000 13 H 2.748708 3.040210 0.000000 14 H 4.653375 5.095034 7.008896 0.000000 15 H 1.748578 2.889778 2.897419 4.561386 0.000000 16 H 2.495681 2.632124 4.561386 2.897419 3.045970 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682460 -1.603772 -0.055411 2 6 0 2.682460 1.603772 0.055411 3 6 0 1.858524 0.579321 -0.031386 4 6 0 0.347799 0.687952 -0.021777 5 6 0 -0.347799 -0.687952 0.021777 6 6 0 -1.858524 -0.579321 0.031386 7 1 0 -3.747435 -1.470491 -0.041073 8 1 0 3.747435 1.470491 0.041073 9 1 0 2.266224 -0.413380 -0.115374 10 1 0 0.030734 1.273586 0.836974 11 1 0 -0.030734 -1.273586 -0.836974 12 1 0 -2.266224 0.413380 0.115374 13 1 0 -2.328537 -2.614870 -0.146719 14 1 0 2.328537 2.614870 0.146719 15 1 0 -0.019313 -1.220502 0.910761 16 1 0 0.019313 1.220502 -0.910761 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0903762 1.2746174 1.2205803 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1813968060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685528693 A.U. after 10 cycles Convg = 0.4802D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000877591 0.001800382 -0.000282237 2 6 -0.000877591 -0.001800382 0.000282237 3 6 0.003678665 0.001332780 0.000827614 4 6 -0.003082523 0.001611645 -0.000666976 5 6 0.003082523 -0.001611645 0.000666976 6 6 -0.003678665 -0.001332780 -0.000827614 7 1 0.000068906 -0.000354621 0.000100114 8 1 -0.000068906 0.000354621 -0.000100114 9 1 -0.000503920 -0.000245976 -0.000614045 10 1 0.000171589 -0.000367495 -0.000495223 11 1 -0.000171589 0.000367495 0.000495223 12 1 0.000503920 0.000245976 0.000614045 13 1 -0.000028988 0.000030669 0.000038744 14 1 0.000028988 -0.000030669 -0.000038744 15 1 0.000097878 0.000618977 -0.000221275 16 1 -0.000097878 -0.000618977 0.000221275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678665 RMS 0.001195755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002277057 RMS 0.000591734 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 17 DE= -2.70D-05 DEPred=-8.04D-05 R= 3.36D-01 Trust test= 3.36D-01 RLast= 8.41D-02 DXMaxT set to 8.41D-02 Eigenvalues --- -0.11965 0.00037 0.00237 0.00237 0.01243 Eigenvalues --- 0.02168 0.02681 0.02681 0.02816 0.03928 Eigenvalues --- 0.03956 0.04899 0.05308 0.07773 0.09215 Eigenvalues --- 0.09238 0.12768 0.12783 0.14182 0.16000 Eigenvalues --- 0.16000 0.16000 0.16404 0.20281 0.21961 Eigenvalues --- 0.22000 0.22461 0.27833 0.28519 0.32307 Eigenvalues --- 0.34920 0.36907 0.37189 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37367 Eigenvalues --- 0.53930 0.723091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-1.19656696D-01 EMin=-1.19653569D-01 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.10D-01 in eigenvector direction. Step.Grad= -1.29D-04. Quartic linear search produced a step of -0.17905. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01367779 RMS(Int)= 0.00011471 Iteration 2 RMS(Cart)= 0.00011820 RMS(Int)= 0.00002732 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002732 ClnCor: largest displacement from symmetrization is 8.28D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48978 -0.00171 -0.00069 -0.00536 -0.00605 2.48373 R2 2.02839 -0.00011 -0.00013 -0.00445 -0.00458 2.02381 R3 2.03171 -0.00004 0.00011 0.00753 0.00764 2.03935 R4 2.48978 -0.00171 -0.00069 -0.00536 -0.00605 2.48373 R5 2.02839 -0.00011 -0.00013 -0.00445 -0.00458 2.02381 R6 2.03171 -0.00004 0.00011 0.00753 0.00764 2.03935 R7 2.86229 0.00228 0.00123 -0.00492 -0.00369 2.85859 R8 2.03418 0.00008 0.00012 0.00835 0.00847 2.04265 R9 2.91463 -0.00011 -0.00018 -0.02582 -0.02600 2.88864 R10 2.05359 -0.00064 -0.00025 0.00838 0.00813 2.06172 R11 2.05434 -0.00045 -0.00028 0.00916 0.00888 2.06322 R12 2.86229 0.00228 0.00123 -0.00492 -0.00369 2.85859 R13 2.05359 -0.00064 -0.00025 0.00838 0.00813 2.06172 R14 2.05434 -0.00045 -0.00028 0.00916 0.00888 2.06322 R15 2.03418 0.00008 0.00012 0.00835 0.00847 2.04265 A1 2.12121 0.00044 0.00065 0.01279 0.01341 2.13462 A2 2.13054 -0.00020 0.00001 0.00519 0.00517 2.13571 A3 2.03143 -0.00024 -0.00067 -0.01795 -0.01865 2.01279 A4 2.12121 0.00044 0.00065 0.01279 0.01341 2.13462 A5 2.13054 -0.00020 0.00001 0.00519 0.00517 2.13571 A6 2.03143 -0.00024 -0.00067 -0.01795 -0.01865 2.01279 A7 2.17433 0.00029 0.00017 -0.00298 -0.00282 2.17151 A8 2.07756 0.00044 0.00088 0.02310 0.02398 2.10153 A9 2.03130 -0.00073 -0.00106 -0.02012 -0.02118 2.01012 A10 1.96711 -0.00095 -0.00104 0.00103 -0.00001 1.96711 A11 1.91205 0.00031 0.00007 0.00480 0.00487 1.91692 A12 1.90851 0.00050 0.00062 0.00865 0.00927 1.91778 A13 1.90376 0.00009 -0.00011 0.00074 0.00062 1.90438 A14 1.90057 0.00010 0.00020 -0.00283 -0.00265 1.89792 A15 1.86926 -0.00001 0.00032 -0.01324 -0.01294 1.85632 A16 1.96711 -0.00095 -0.00104 0.00103 -0.00001 1.96711 A17 1.90376 0.00009 -0.00011 0.00074 0.00062 1.90438 A18 1.90057 0.00010 0.00020 -0.00283 -0.00265 1.89792 A19 1.91205 0.00031 0.00007 0.00480 0.00487 1.91692 A20 1.90851 0.00050 0.00062 0.00865 0.00927 1.91778 A21 1.86926 -0.00001 0.00032 -0.01324 -0.01294 1.85632 A22 2.17433 0.00029 0.00017 -0.00298 -0.00282 2.17151 A23 2.07756 0.00044 0.00088 0.02310 0.02398 2.10153 A24 2.03130 -0.00073 -0.00106 -0.02012 -0.02118 2.01012 D1 3.13860 -0.00019 -0.00039 -0.00862 -0.00906 3.12954 D2 -0.00344 -0.00004 -0.00125 -0.00007 -0.00127 -0.00471 D3 -0.00585 -0.00004 0.00132 0.00575 0.00702 0.00117 D4 3.13530 0.00011 0.00046 0.01430 0.01481 -3.13308 D5 -3.13860 0.00019 0.00039 0.00862 0.00906 -3.12954 D6 0.00344 0.00004 0.00125 0.00007 0.00127 0.00471 D7 0.00585 0.00004 -0.00132 -0.00575 -0.00702 -0.00117 D8 -3.13530 -0.00011 -0.00046 -0.01430 -0.01481 3.13308 D9 -3.02914 0.00024 -0.00341 0.00075 -0.00262 -3.03176 D10 -0.90610 -0.00006 -0.00420 0.00580 0.00164 -0.90445 D11 1.13757 0.00039 -0.00341 -0.00242 -0.00580 1.13177 D12 0.11201 0.00039 -0.00425 0.00910 0.00482 0.11683 D13 2.23506 0.00008 -0.00504 0.01416 0.00908 2.24414 D14 -2.00446 0.00054 -0.00425 0.00594 0.00164 -2.00282 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01385 -0.00018 -0.00068 0.00733 0.00664 -1.00721 D17 1.02061 -0.00008 -0.00025 -0.00966 -0.00991 1.01070 D18 1.01385 0.00018 0.00068 -0.00733 -0.00664 1.00721 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10713 0.00009 0.00043 -0.01699 -0.01655 -1.12368 D21 -1.02061 0.00008 0.00025 0.00966 0.00991 -1.01070 D22 1.10713 -0.00009 -0.00043 0.01699 0.01655 1.12368 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.02914 -0.00024 0.00341 -0.00075 0.00262 3.03176 D25 -0.11201 -0.00039 0.00425 -0.00910 -0.00482 -0.11683 D26 0.90610 0.00006 0.00420 -0.00580 -0.00164 0.90445 D27 -2.23506 -0.00008 0.00504 -0.01416 -0.00908 -2.24414 D28 -1.13757 -0.00039 0.00341 0.00242 0.00580 -1.13177 D29 2.00446 -0.00054 0.00425 -0.00594 -0.00164 2.00282 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.046970 0.001800 NO RMS Displacement 0.013694 0.001200 NO Predicted change in Energy=-4.763024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673935 -1.594863 -0.073599 2 6 0 2.674185 1.595125 0.045182 3 6 0 1.854245 0.571552 -0.041277 4 6 0 0.345567 0.681609 -0.034514 5 6 0 -0.345317 -0.681347 0.006097 6 6 0 -1.853995 -0.571290 0.012859 7 1 0 -3.738403 -1.478684 -0.054672 8 1 0 3.738653 1.478946 0.026255 9 1 0 2.241493 -0.433614 -0.131161 10 1 0 0.021373 1.272158 0.823661 11 1 0 -0.021123 -1.271896 -0.852078 12 1 0 -2.241243 0.433876 0.102744 13 1 0 -2.321962 -2.611652 -0.156565 14 1 0 2.322212 2.611914 0.128148 15 1 0 -0.008295 -1.219172 0.894470 16 1 0 0.008545 1.219434 -0.922887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.228364 0.000000 3 C 5.019842 1.314335 0.000000 4 C 3.781698 2.502664 1.512703 0.000000 5 C 2.502664 3.781698 2.531812 1.528600 0.000000 6 C 1.314335 5.019842 3.880730 2.531812 1.512703 7 H 1.070957 7.111930 5.956623 4.620182 3.486040 8 H 7.111930 1.070957 2.092586 3.486040 4.620182 9 H 5.051064 2.081850 1.080925 2.201727 2.602268 10 H 4.036034 2.783477 2.144385 1.091015 2.149199 11 H 2.783477 4.036034 2.751856 2.149199 1.091015 12 H 2.081850 5.051064 4.100332 2.602268 2.201727 13 H 1.079179 6.534459 5.252312 4.239832 2.767609 14 H 6.534459 1.079179 2.100184 2.767609 4.239832 15 H 2.860758 3.979605 2.747976 2.145040 1.091808 16 H 3.979605 2.860758 2.145599 1.091808 2.145040 6 7 8 9 10 6 C 0.000000 7 H 2.092586 0.000000 8 H 5.956623 8.041174 0.000000 9 H 4.100332 6.071011 2.433958 0.000000 10 H 2.751856 4.740730 3.807464 2.958087 0.000000 11 H 2.144385 3.807464 4.740730 2.518307 3.046658 12 H 1.080925 2.433958 6.071011 4.571890 2.518307 13 H 2.100184 1.816674 7.314196 5.056641 4.640694 14 H 5.252312 7.314196 1.816674 3.057613 2.751825 15 H 2.145599 3.857709 4.698218 2.594334 2.492513 16 H 2.747976 4.698218 3.857709 2.888850 1.747391 11 12 13 14 15 11 H 0.000000 12 H 2.958087 0.000000 13 H 2.751825 3.057613 0.000000 14 H 4.640694 5.056641 6.995359 0.000000 15 H 1.747391 2.888850 2.897711 4.549256 0.000000 16 H 2.492513 2.594334 4.549256 2.897711 3.041360 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674060 -1.594994 -0.059390 2 6 0 2.674060 1.594994 0.059390 3 6 0 1.854120 0.571421 -0.027068 4 6 0 0.345442 0.681478 -0.020305 5 6 0 -0.345442 -0.681478 0.020305 6 6 0 -1.854120 -0.571421 0.027068 7 1 0 -3.738528 -1.478815 -0.040463 8 1 0 3.738528 1.478815 0.040463 9 1 0 2.241368 -0.433745 -0.116953 10 1 0 0.021248 1.272027 0.837870 11 1 0 -0.021248 -1.272027 -0.837870 12 1 0 -2.241368 0.433745 0.116953 13 1 0 -2.322087 -2.611783 -0.142356 14 1 0 2.322087 2.611783 0.142356 15 1 0 -0.008420 -1.219303 0.908678 16 1 0 0.008420 1.219303 -0.908678 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0863801 1.2843997 1.2294661 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.6507533720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685091036 A.U. after 10 cycles Convg = 0.2372D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001234167 -0.004514007 0.000345386 2 6 0.001234167 0.004514007 -0.000345386 3 6 0.000276521 -0.003765256 -0.000496235 4 6 -0.004949903 0.011122395 -0.001007756 5 6 0.004949903 -0.011122395 0.001007756 6 6 -0.000276521 0.003765256 0.000496235 7 1 -0.001717082 0.001706261 -0.000120378 8 1 0.001717082 -0.001706261 0.000120378 9 1 0.001332425 0.004032553 0.000204110 10 1 0.001772833 -0.002004251 -0.001980487 11 1 -0.001772833 0.002004251 0.001980487 12 1 -0.001332425 -0.004032553 -0.000204110 13 1 0.000652898 0.003247246 -0.000323016 14 1 -0.000652898 -0.003247246 0.000323016 15 1 -0.002236702 0.001964525 -0.001930914 16 1 0.002236702 -0.001964525 0.001930914 ------------------------------------------------------------------- Cartesian Forces: Max 0.011122395 RMS 0.003191422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007599103 RMS 0.001856298 Search for a local minimum. Step number 18 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 3 4 5 7 6 9 8 11 12 13 10 15 14 16 18 17 DE= 4.38D-04 DEPred=-4.76D-04 R=-9.19D-01 Trust test=-9.19D-01 RLast= 8.34D-02 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Eigenvalues --- -0.01244 0.00237 0.00237 0.00481 0.01272 Eigenvalues --- 0.02277 0.02681 0.02682 0.03049 0.03897 Eigenvalues --- 0.03925 0.05224 0.05301 0.09210 0.09225 Eigenvalues --- 0.12130 0.12800 0.12804 0.13823 0.16000 Eigenvalues --- 0.16000 0.16000 0.16116 0.18815 0.21931 Eigenvalues --- 0.22000 0.24137 0.28252 0.28519 0.30410 Eigenvalues --- 0.35707 0.36930 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37257 0.37627 Eigenvalues --- 0.53930 0.714831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.24799515D-02 EMin=-1.24403294D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction. Step.Grad= -8.75D-05. Quartic linear search produced a step of -0.92668. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01662253 RMS(Int)= 0.00011490 Iteration 2 RMS(Cart)= 0.00011056 RMS(Int)= 0.00002826 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002826 ClnCor: largest displacement from symmetrization is 1.14D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48373 0.00110 0.00561 0.00124 0.00685 2.49058 R2 2.02381 0.00189 0.00424 -0.00038 0.00386 2.02767 R3 2.03935 -0.00282 -0.00708 -0.00053 -0.00761 2.03174 R4 2.48373 0.00110 0.00561 0.00124 0.00685 2.49058 R5 2.02381 0.00189 0.00424 -0.00038 0.00386 2.02767 R6 2.03935 -0.00282 -0.00708 -0.00053 -0.00761 2.03174 R7 2.85859 0.00391 0.00342 0.00459 0.00801 2.86661 R8 2.04265 -0.00329 -0.00785 -0.00119 -0.00904 2.03362 R9 2.88864 0.00760 0.02409 -0.00073 0.02336 2.91200 R10 2.06172 -0.00317 -0.00753 -0.00063 -0.00817 2.05355 R11 2.06322 -0.00323 -0.00823 -0.00071 -0.00894 2.05428 R12 2.85859 0.00391 0.00342 0.00459 0.00801 2.86661 R13 2.06172 -0.00317 -0.00753 -0.00063 -0.00817 2.05355 R14 2.06322 -0.00323 -0.00823 -0.00071 -0.00894 2.05428 R15 2.04265 -0.00329 -0.00785 -0.00119 -0.00904 2.03362 A1 2.13462 -0.00088 -0.01243 0.00284 -0.00961 2.12500 A2 2.13571 -0.00125 -0.00479 -0.00375 -0.00857 2.12714 A3 2.01279 0.00214 0.01728 0.00098 0.01823 2.03102 A4 2.13462 -0.00088 -0.01243 0.00284 -0.00961 2.12500 A5 2.13571 -0.00125 -0.00479 -0.00375 -0.00857 2.12714 A6 2.01279 0.00214 0.01728 0.00098 0.01823 2.03102 A7 2.17151 0.00134 0.00261 -0.00297 -0.00035 2.17116 A8 2.10153 -0.00341 -0.02222 0.00137 -0.02084 2.08069 A9 2.01012 0.00208 0.01963 0.00155 0.02118 2.03131 A10 1.96711 0.00032 0.00001 0.00632 0.00634 1.97345 A11 1.91692 -0.00044 -0.00451 0.00156 -0.00296 1.91396 A12 1.91778 -0.00089 -0.00859 0.00083 -0.00777 1.91001 A13 1.90438 -0.00012 -0.00057 -0.00094 -0.00150 1.90288 A14 1.89792 0.00057 0.00245 -0.00101 0.00147 1.89939 A15 1.85632 0.00059 0.01199 -0.00760 0.00439 1.86071 A16 1.96711 0.00032 0.00001 0.00632 0.00634 1.97345 A17 1.90438 -0.00012 -0.00057 -0.00094 -0.00150 1.90288 A18 1.89792 0.00057 0.00245 -0.00101 0.00147 1.89939 A19 1.91692 -0.00044 -0.00451 0.00156 -0.00296 1.91396 A20 1.91778 -0.00089 -0.00859 0.00083 -0.00777 1.91001 A21 1.85632 0.00059 0.01199 -0.00760 0.00439 1.86071 A22 2.17151 0.00134 0.00261 -0.00297 -0.00035 2.17116 A23 2.10153 -0.00341 -0.02222 0.00137 -0.02084 2.08069 A24 2.01012 0.00208 0.01963 0.00155 0.02118 2.03131 D1 3.12954 0.00029 0.00840 0.00175 0.01020 3.13974 D2 -0.00471 0.00018 0.00117 0.01006 0.01118 0.00647 D3 0.00117 -0.00044 -0.00650 -0.00453 -0.01098 -0.00981 D4 -3.13308 -0.00056 -0.01373 0.00378 -0.01000 3.14011 D5 -3.12954 -0.00029 -0.00840 -0.00175 -0.01020 -3.13974 D6 0.00471 -0.00018 -0.00117 -0.01006 -0.01118 -0.00647 D7 -0.00117 0.00044 0.00650 0.00453 0.01098 0.00981 D8 3.13308 0.00056 0.01373 -0.00378 0.01000 -3.14011 D9 -3.03176 0.00050 0.00242 0.00613 0.00850 -3.02326 D10 -0.90445 0.00025 -0.00152 0.01036 0.00879 -0.89566 D11 1.13177 0.00019 0.00537 0.00253 0.00788 1.13965 D12 0.11683 0.00041 -0.00447 0.01405 0.00961 0.12645 D13 2.24414 0.00016 -0.00842 0.01829 0.00990 2.25404 D14 -2.00282 0.00010 -0.00152 0.01045 0.00898 -1.99383 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00721 -0.00043 -0.00616 0.00558 -0.00058 -1.00779 D17 1.01070 0.00052 0.00918 -0.00453 0.00464 1.01534 D18 1.00721 0.00043 0.00616 -0.00558 0.00058 1.00779 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.12368 0.00095 0.01533 -0.01011 0.00521 -1.11847 D21 -1.01070 -0.00052 -0.00918 0.00453 -0.00464 -1.01534 D22 1.12368 -0.00095 -0.01533 0.01011 -0.00521 1.11847 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.03176 -0.00050 -0.00242 -0.00613 -0.00850 3.02326 D25 -0.11683 -0.00041 0.00447 -0.01405 -0.00961 -0.12645 D26 0.90445 -0.00025 0.00152 -0.01036 -0.00879 0.89566 D27 -2.24414 -0.00016 0.00842 -0.01829 -0.00990 -2.25404 D28 -1.13177 -0.00019 -0.00537 -0.00253 -0.00788 -1.13965 D29 2.00282 -0.00010 0.00152 -0.01045 -0.00898 1.99383 Item Value Threshold Converged? Maximum Force 0.007599 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.058897 0.001800 NO RMS Displacement 0.016606 0.001200 NO Predicted change in Energy=-5.399422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685446 -1.603561 -0.070401 2 6 0 2.685696 1.603823 0.041984 3 6 0 1.864913 0.576515 -0.047278 4 6 0 0.351892 0.685183 -0.038804 5 6 0 -0.351642 -0.684921 0.010387 6 6 0 -1.864663 -0.576253 0.018860 7 1 0 -3.750973 -1.477725 -0.058474 8 1 0 3.751223 1.477987 0.030057 9 1 0 2.272660 -0.415012 -0.140551 10 1 0 0.032669 1.278173 0.814053 11 1 0 -0.032419 -1.277911 -0.842471 12 1 0 -2.272410 0.415274 0.112134 13 1 0 -2.324721 -2.611844 -0.166291 14 1 0 2.324971 2.612106 0.137874 15 1 0 -0.022205 -1.216726 0.899425 16 1 0 0.022455 1.216988 -0.927843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.256926 0.000000 3 C 5.045695 1.317958 0.000000 4 C 3.803258 2.509396 1.516942 0.000000 5 C 2.509396 3.803258 2.551012 1.540962 0.000000 6 C 1.317958 5.045695 3.904227 2.551012 1.516942 7 H 1.072997 7.136998 5.979816 4.638109 3.491236 8 H 7.136998 1.072997 2.092079 3.491236 4.638109 9 H 5.099058 2.068722 1.076143 2.215882 2.642460 10 H 4.058916 2.782210 2.142740 1.086694 2.155763 11 H 2.782210 4.058916 2.769675 2.155763 1.086694 12 H 2.068722 5.099058 4.143532 2.642460 2.215882 13 H 1.075153 6.551299 5.266198 4.248635 2.763565 14 H 6.551299 1.075153 2.095129 2.763565 4.248635 15 H 2.860605 4.002928 2.770050 2.153481 1.087077 16 H 4.002928 2.860605 2.140152 1.087077 2.153481 6 7 8 9 10 6 C 0.000000 7 H 2.092079 0.000000 8 H 5.979816 8.063933 0.000000 9 H 4.143532 6.117209 2.408049 0.000000 10 H 2.769675 4.761536 3.805551 2.965755 0.000000 11 H 2.142740 3.805551 4.761536 2.559429 3.046616 12 H 1.076143 2.408049 6.117209 4.627190 2.559429 13 H 2.095129 1.825388 7.326825 5.095356 4.653020 14 H 5.266198 7.326825 1.825388 3.040346 2.737014 15 H 2.140152 3.858678 4.717631 2.643994 2.496962 16 H 2.770050 4.717631 3.858678 2.889061 1.743000 11 12 13 14 15 11 H 0.000000 12 H 2.965755 0.000000 13 H 2.737014 3.040346 0.000000 14 H 4.653020 5.095356 7.000130 0.000000 15 H 1.743000 2.889061 2.895460 4.555124 0.000000 16 H 2.496962 2.643994 4.555124 2.895460 3.043661 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685571 -1.603692 -0.056193 2 6 0 2.685571 1.603692 0.056193 3 6 0 1.864788 0.576384 -0.033069 4 6 0 0.351767 0.685052 -0.024595 5 6 0 -0.351767 -0.685052 0.024595 6 6 0 -1.864788 -0.576384 0.033069 7 1 0 -3.751098 -1.477856 -0.044266 8 1 0 3.751098 1.477856 0.044266 9 1 0 2.272535 -0.415143 -0.126343 10 1 0 0.032544 1.278042 0.828262 11 1 0 -0.032544 -1.278042 -0.828262 12 1 0 -2.272535 0.415143 0.126343 13 1 0 -2.324846 -2.611975 -0.152082 14 1 0 2.324846 2.611975 0.152082 15 1 0 -0.022330 -1.216857 0.913634 16 1 0 0.022330 1.216857 -0.913634 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0851090 1.2716241 1.2177984 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.0384702829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685520119 A.U. after 10 cycles Convg = 0.5639D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001789263 0.002054548 -0.000874430 2 6 -0.001789263 -0.002054548 0.000874430 3 6 0.002325909 0.001696987 0.000093488 4 6 -0.003782166 0.003400423 -0.000701563 5 6 0.003782166 -0.003400423 0.000701563 6 6 -0.002325909 -0.001696987 -0.000093488 7 1 -0.000103289 -0.000032629 0.000407800 8 1 0.000103289 0.000032629 -0.000407800 9 1 -0.000330683 -0.000396662 -0.000233778 10 1 0.000753335 -0.000567517 0.000088817 11 1 -0.000753335 0.000567517 -0.000088817 12 1 0.000330683 0.000396662 0.000233778 13 1 -0.000191396 -0.000062880 -0.000000196 14 1 0.000191396 0.000062880 0.000000196 15 1 -0.000443580 0.000855043 0.000383719 16 1 0.000443580 -0.000855043 -0.000383719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003782166 RMS 0.001374742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002426171 RMS 0.000692789 Search for a local minimum. Step number 19 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 1 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 18 19 17 DE= 8.57D-06 DEPred=-5.40D-05 R=-1.59D-01 Trust test=-1.59D-01 RLast= 5.20D-02 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.58970. Iteration 1 RMS(Cart)= 0.00433099 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49058 -0.00243 -0.00047 0.00000 -0.00047 2.49011 R2 2.02767 0.00010 0.00042 0.00000 0.00042 2.02810 R3 2.03174 -0.00001 -0.00002 0.00000 -0.00002 2.03173 R4 2.49058 -0.00243 -0.00047 0.00000 -0.00047 2.49011 R5 2.02767 0.00010 0.00042 0.00000 0.00042 2.02810 R6 2.03174 -0.00001 -0.00002 0.00000 -0.00002 2.03173 R7 2.86661 0.00054 -0.00255 0.00000 -0.00255 2.86406 R8 2.03362 0.00026 0.00033 0.00000 0.00033 2.03395 R9 2.91200 0.00024 0.00155 0.00000 0.00155 2.91355 R10 2.05355 -0.00046 0.00002 0.00000 0.00002 2.05358 R11 2.05428 -0.00024 0.00004 0.00000 0.00004 2.05431 R12 2.86661 0.00054 -0.00255 0.00000 -0.00255 2.86406 R13 2.05355 -0.00046 0.00002 0.00000 0.00002 2.05358 R14 2.05428 -0.00024 0.00004 0.00000 0.00004 2.05431 R15 2.03362 0.00026 0.00033 0.00000 0.00033 2.03395 A1 2.12500 -0.00012 -0.00224 0.00000 -0.00224 2.12276 A2 2.12714 0.00027 0.00201 0.00000 0.00201 2.12915 A3 2.03102 -0.00014 0.00025 0.00000 0.00025 2.03126 A4 2.12500 -0.00012 -0.00224 0.00000 -0.00224 2.12276 A5 2.12714 0.00027 0.00201 0.00000 0.00201 2.12915 A6 2.03102 -0.00014 0.00025 0.00000 0.00025 2.03126 A7 2.17116 0.00061 0.00187 0.00000 0.00187 2.17303 A8 2.08069 0.00017 -0.00185 0.00000 -0.00185 2.07884 A9 2.03131 -0.00078 0.00000 0.00000 0.00000 2.03131 A10 1.97345 -0.00218 -0.00374 0.00000 -0.00373 1.96972 A11 1.91396 0.00036 -0.00113 0.00000 -0.00113 1.91284 A12 1.91001 0.00057 -0.00088 0.00000 -0.00088 1.90912 A13 1.90288 0.00057 0.00052 0.00000 0.00053 1.90340 A14 1.89939 0.00058 0.00069 0.00000 0.00070 1.90009 A15 1.86071 0.00024 0.00504 0.00000 0.00504 1.86575 A16 1.97345 -0.00218 -0.00374 0.00000 -0.00373 1.96972 A17 1.90288 0.00057 0.00052 0.00000 0.00053 1.90340 A18 1.89939 0.00058 0.00069 0.00000 0.00070 1.90009 A19 1.91396 0.00036 -0.00113 0.00000 -0.00113 1.91284 A20 1.91001 0.00057 -0.00088 0.00000 -0.00088 1.90912 A21 1.86071 0.00024 0.00504 0.00000 0.00504 1.86575 A22 2.17116 0.00061 0.00187 0.00000 0.00187 2.17303 A23 2.08069 0.00017 -0.00185 0.00000 -0.00185 2.07884 A24 2.03131 -0.00078 0.00000 0.00000 0.00000 2.03131 D1 3.13974 -0.00033 -0.00067 0.00000 -0.00067 3.13907 D2 0.00647 -0.00038 -0.00584 0.00000 -0.00585 0.00062 D3 -0.00981 0.00003 0.00233 0.00000 0.00234 -0.00747 D4 3.14011 -0.00002 -0.00284 0.00000 -0.00284 3.13727 D5 -3.13974 0.00033 0.00067 0.00000 0.00067 -3.13907 D6 -0.00647 0.00038 0.00584 0.00000 0.00585 -0.00062 D7 0.00981 -0.00003 -0.00233 0.00000 -0.00234 0.00747 D8 -3.14011 0.00002 0.00284 0.00000 0.00284 -3.13727 D9 -3.02326 0.00037 -0.00347 0.00000 -0.00347 -3.02673 D10 -0.89566 -0.00014 -0.00615 0.00000 -0.00616 -0.90182 D11 1.13965 0.00069 -0.00123 0.00000 -0.00123 1.13842 D12 0.12645 0.00032 -0.00851 0.00000 -0.00851 0.11793 D13 2.25404 -0.00019 -0.01119 0.00000 -0.01120 2.24285 D14 -1.99383 0.00064 -0.00627 0.00000 -0.00627 -2.00010 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00779 -0.00060 -0.00358 0.00000 -0.00358 -1.01136 D17 1.01534 0.00031 0.00311 0.00000 0.00311 1.01845 D18 1.00779 0.00060 0.00358 0.00000 0.00358 1.01136 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11847 0.00091 0.00668 0.00000 0.00668 -1.11178 D21 -1.01534 -0.00031 -0.00311 0.00000 -0.00311 -1.01845 D22 1.11847 -0.00091 -0.00668 0.00000 -0.00668 1.11178 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.02326 -0.00037 0.00347 0.00000 0.00347 3.02673 D25 -0.12645 -0.00032 0.00851 0.00000 0.00851 -0.11793 D26 0.89566 0.00014 0.00615 0.00000 0.00616 0.90182 D27 -2.25404 0.00019 0.01119 0.00000 0.01120 -2.24285 D28 -1.13965 -0.00069 0.00123 0.00000 0.00123 -1.13842 D29 1.99383 -0.00064 0.00627 0.00000 0.00627 2.00010 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.012225 0.001800 NO RMS Displacement 0.004334 0.001200 NO Predicted change in Energy=-8.046121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683623 -1.603607 -0.069925 2 6 0 2.683873 1.603869 0.041508 3 6 0 1.861224 0.578247 -0.046291 4 6 0 0.349557 0.686896 -0.037151 5 6 0 -0.349307 -0.686634 0.008734 6 6 0 -1.860974 -0.577985 0.017874 7 1 0 -3.748831 -1.473377 -0.056578 8 1 0 3.749081 1.473639 0.028161 9 1 0 2.268942 -0.413984 -0.134082 10 1 0 0.031604 1.275561 0.819184 11 1 0 -0.031354 -1.275299 -0.847602 12 1 0 -2.268692 0.414246 0.105665 13 1 0 -2.326912 -2.613561 -0.163102 14 1 0 2.327162 2.613823 0.134685 15 1 0 -0.020433 -1.218869 0.897746 16 1 0 0.020683 1.219131 -0.926163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.253825 0.000000 3 C 5.041496 1.317710 0.000000 4 C 3.801008 2.509194 1.515594 0.000000 5 C 2.509194 3.801008 2.547430 1.541785 0.000000 6 C 1.317710 5.041496 3.898173 2.547430 1.515594 7 H 1.073222 7.131531 5.973440 4.632919 3.489984 8 H 7.131531 1.073222 2.090759 3.489984 4.632919 9 H 5.093842 2.067542 1.076320 2.214807 2.636279 10 H 4.056178 2.783361 2.140749 1.086707 2.156880 11 H 2.783361 4.056178 2.767596 2.156880 1.086707 12 H 2.067542 5.093842 4.135964 2.636279 2.214807 13 H 1.075143 6.552598 5.267045 4.251161 2.766495 14 H 6.552598 1.075143 2.096049 2.766495 4.251161 15 H 2.859544 4.001783 2.767936 2.154731 1.087095 16 H 4.001783 2.859544 2.138341 1.087095 2.154731 6 7 8 9 10 6 C 0.000000 7 H 2.090759 0.000000 8 H 5.973440 8.056721 0.000000 9 H 4.135964 6.110803 2.404216 0.000000 10 H 2.767596 4.755556 3.805862 2.961243 0.000000 11 H 2.140749 3.805862 4.755556 2.557799 3.047791 12 H 1.076320 2.404216 6.110803 4.618828 2.557799 13 H 2.096049 1.825711 7.325262 5.095179 4.653252 14 H 5.267045 7.325262 1.825711 3.040270 2.743915 15 H 2.138341 3.857001 4.713280 2.636996 2.496210 16 H 2.767936 4.713280 3.857001 2.889486 1.746294 11 12 13 14 15 11 H 0.000000 12 H 2.961243 0.000000 13 H 2.743915 3.040270 0.000000 14 H 4.653252 5.095179 7.005328 0.000000 15 H 1.746294 2.889486 2.896620 4.558837 0.000000 16 H 2.496210 2.636996 4.558837 2.896620 3.045026 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683748 -1.603738 -0.055716 2 6 0 2.683748 1.603738 0.055716 3 6 0 1.861099 0.578116 -0.032083 4 6 0 0.349432 0.686765 -0.022942 5 6 0 -0.349432 -0.686765 0.022942 6 6 0 -1.861099 -0.578116 0.032083 7 1 0 -3.748956 -1.473508 -0.042369 8 1 0 3.748956 1.473508 0.042369 9 1 0 2.268817 -0.414115 -0.119873 10 1 0 0.031479 1.275430 0.833393 11 1 0 -0.031479 -1.275430 -0.833393 12 1 0 -2.268817 0.414115 0.119873 13 1 0 -2.327037 -2.613692 -0.148894 14 1 0 2.327037 2.613692 0.148894 15 1 0 -0.020558 -1.219000 0.911955 16 1 0 0.020558 1.219000 -0.911955 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0884287 1.2733813 1.2194316 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1224546861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685536778 A.U. after 9 cycles Convg = 0.3661D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001252167 0.001904003 -0.000525721 2 6 -0.001252167 -0.001904003 0.000525721 3 6 0.003121541 0.001479912 0.000525080 4 6 -0.003371546 0.002344510 -0.000678873 5 6 0.003371546 -0.002344510 0.000678873 6 6 -0.003121541 -0.001479912 -0.000525080 7 1 -0.000000782 -0.000221787 0.000226516 8 1 0.000000782 0.000221787 -0.000226516 9 1 -0.000433123 -0.000307155 -0.000457416 10 1 0.000410589 -0.000450336 -0.000257310 11 1 -0.000410589 0.000450336 0.000257310 12 1 0.000433123 0.000307155 0.000457416 13 1 -0.000095580 -0.000007380 0.000022697 14 1 0.000095580 0.000007380 -0.000022697 15 1 -0.000124296 0.000715161 0.000026045 16 1 0.000124296 -0.000715161 -0.000026045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371546 RMS 0.001234417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002006734 RMS 0.000589819 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 18 17 19 20 Eigenvalues --- -0.00256 0.00237 0.00237 0.01244 0.01867 Eigenvalues --- 0.02681 0.02681 0.02742 0.03905 0.03949 Eigenvalues --- 0.04795 0.05190 0.05302 0.09226 0.09242 Eigenvalues --- 0.12788 0.12803 0.13919 0.14169 0.16000 Eigenvalues --- 0.16000 0.16000 0.16122 0.20819 0.21956 Eigenvalues --- 0.22000 0.24040 0.28519 0.29946 0.33797 Eigenvalues --- 0.35007 0.37092 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37330 0.38148 Eigenvalues --- 0.53930 0.728861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-2.88267278D-03 EMin=-2.56185973D-03 Quartic linear search produced a step of 0.00000. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.135 Iteration 1 RMS(Cart)= 0.00765189 RMS(Int)= 0.00002171 Iteration 2 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 8.13D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49011 -0.00201 0.00000 -0.00048 -0.00048 2.48963 R2 2.02810 -0.00002 0.00000 0.00002 0.00002 2.02812 R3 2.03173 -0.00003 0.00000 0.00000 0.00000 2.03173 R4 2.49011 -0.00201 0.00000 -0.00048 -0.00048 2.48963 R5 2.02810 -0.00002 0.00000 0.00002 0.00002 2.02812 R6 2.03173 -0.00003 0.00000 0.00000 0.00000 2.03173 R7 2.86406 0.00156 0.00000 0.00080 0.00080 2.86486 R8 2.03395 0.00016 0.00000 0.00004 0.00004 2.03398 R9 2.91355 0.00003 0.00000 0.00030 0.00030 2.91385 R10 2.05358 -0.00057 0.00000 -0.00038 -0.00038 2.05320 R11 2.05431 -0.00037 0.00000 -0.00026 -0.00026 2.05405 R12 2.86406 0.00156 0.00000 0.00080 0.00080 2.86486 R13 2.05358 -0.00057 0.00000 -0.00038 -0.00038 2.05320 R14 2.05431 -0.00037 0.00000 -0.00026 -0.00026 2.05405 R15 2.03395 0.00016 0.00000 0.00004 0.00004 2.03398 A1 2.12276 0.00021 0.00000 0.00022 0.00022 2.12298 A2 2.12915 -0.00001 0.00000 0.00014 0.00014 2.12928 A3 2.03126 -0.00020 0.00000 -0.00036 -0.00036 2.03091 A4 2.12276 0.00021 0.00000 0.00022 0.00022 2.12298 A5 2.12915 -0.00001 0.00000 0.00014 0.00014 2.12928 A6 2.03126 -0.00020 0.00000 -0.00036 -0.00036 2.03091 A7 2.17303 0.00042 0.00000 0.00028 0.00028 2.17331 A8 2.07884 0.00033 0.00000 0.00054 0.00054 2.07939 A9 2.03131 -0.00075 0.00000 -0.00082 -0.00082 2.03048 A10 1.96972 -0.00146 0.00000 -0.00122 -0.00122 1.96850 A11 1.91284 0.00033 0.00000 0.00000 0.00000 1.91284 A12 1.90912 0.00053 0.00000 0.00027 0.00027 1.90939 A13 1.90340 0.00029 0.00000 0.00010 0.00010 1.90350 A14 1.90009 0.00030 0.00000 0.00011 0.00011 1.90020 A15 1.86575 0.00009 0.00000 0.00086 0.00086 1.86662 A16 1.96972 -0.00146 0.00000 -0.00122 -0.00122 1.96850 A17 1.90340 0.00029 0.00000 0.00010 0.00010 1.90350 A18 1.90009 0.00030 0.00000 0.00011 0.00011 1.90020 A19 1.91284 0.00033 0.00000 0.00000 0.00000 1.91284 A20 1.90912 0.00053 0.00000 0.00027 0.00027 1.90939 A21 1.86575 0.00009 0.00000 0.00086 0.00086 1.86662 A22 2.17303 0.00042 0.00000 0.00028 0.00028 2.17331 A23 2.07884 0.00033 0.00000 0.00054 0.00054 2.07939 A24 2.03131 -0.00075 0.00000 -0.00082 -0.00082 2.03048 D1 3.13907 -0.00025 0.00000 -0.00109 -0.00109 3.13798 D2 0.00062 -0.00018 0.00000 -0.00086 -0.00086 -0.00023 D3 -0.00747 -0.00001 0.00000 -0.00079 -0.00079 -0.00826 D4 3.13727 0.00005 0.00000 -0.00055 -0.00055 3.13672 D5 -3.13907 0.00025 0.00000 0.00109 0.00109 -3.13798 D6 -0.00062 0.00018 0.00000 0.00086 0.00086 0.00023 D7 0.00747 0.00001 0.00000 0.00079 0.00079 0.00826 D8 -3.13727 -0.00005 0.00000 0.00055 0.00055 -3.13672 D9 -3.02673 0.00029 0.00000 0.01433 0.01433 -3.01240 D10 -0.90182 -0.00009 0.00000 0.01362 0.01362 -0.88819 D11 1.13842 0.00051 0.00000 0.01482 0.01482 1.15324 D12 0.11793 0.00036 0.00000 0.01456 0.01456 0.13249 D13 2.24285 -0.00003 0.00000 0.01385 0.01385 2.25669 D14 -2.00010 0.00058 0.00000 0.01504 0.01504 -1.98506 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01136 -0.00035 0.00000 -0.00075 -0.00075 -1.01212 D17 1.01845 0.00008 0.00000 0.00039 0.00039 1.01884 D18 1.01136 0.00035 0.00000 0.00075 0.00075 1.01212 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11178 0.00043 0.00000 0.00115 0.00115 -1.11064 D21 -1.01845 -0.00008 0.00000 -0.00039 -0.00039 -1.01884 D22 1.11178 -0.00043 0.00000 -0.00115 -0.00115 1.11064 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.02673 -0.00029 0.00000 -0.01433 -0.01433 3.01240 D25 -0.11793 -0.00036 0.00000 -0.01456 -0.01456 -0.13249 D26 0.90182 0.00009 0.00000 -0.01362 -0.01362 0.88819 D27 -2.24285 0.00003 0.00000 -0.01385 -0.01385 -2.25669 D28 -1.13842 -0.00051 0.00000 -0.01482 -0.01482 -1.15324 D29 2.00010 -0.00058 0.00000 -0.01504 -0.01504 1.98506 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.022140 0.001800 NO RMS Displacement 0.007653 0.001200 NO Predicted change in Energy=-6.395887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683227 -1.602934 -0.072835 2 6 0 2.683477 1.603196 0.044418 3 6 0 1.860776 0.578636 -0.051105 4 6 0 0.348681 0.687239 -0.042281 5 6 0 -0.348431 -0.686977 0.013864 6 6 0 -1.860526 -0.578374 0.022687 7 1 0 -3.748448 -1.472838 -0.058341 8 1 0 3.748698 1.473100 0.029924 9 1 0 2.267756 -0.413283 -0.145798 10 1 0 0.030960 1.281394 0.810084 11 1 0 -0.030710 -1.281132 -0.838501 12 1 0 -2.267506 0.413545 0.117381 13 1 0 -2.326864 -2.612288 -0.173552 14 1 0 2.327114 2.612550 0.145135 15 1 0 -0.018962 -1.212154 0.906677 16 1 0 0.019212 1.212416 -0.935094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.252562 0.000000 3 C 5.040604 1.317454 0.000000 4 C 3.799775 2.509536 1.516016 0.000000 5 C 2.509536 3.799775 2.546879 1.541941 0.000000 6 C 1.317454 5.040604 3.897718 2.546879 1.516016 7 H 1.073234 7.130372 5.972604 4.631701 3.490403 8 H 7.130372 1.073234 2.090665 3.490403 4.631701 9 H 5.092428 2.067654 1.076338 2.214659 2.635305 10 H 4.057796 2.779504 2.140967 1.086504 2.156939 11 H 2.779504 4.057796 2.767029 2.156939 1.086504 12 H 2.067654 5.092428 4.135016 2.635305 2.214659 13 H 1.075143 6.551438 5.266244 4.250017 2.766974 14 H 6.551438 1.075143 2.095897 2.766974 4.250017 15 H 2.865390 3.996607 2.767254 2.154849 1.086957 16 H 3.996607 2.865390 2.138801 1.086957 2.154849 6 7 8 9 10 6 C 0.000000 7 H 2.090665 0.000000 8 H 5.972604 8.055653 0.000000 9 H 4.135016 6.109420 2.404684 0.000000 10 H 2.767029 4.756457 3.803548 2.964607 0.000000 11 H 2.140967 3.803548 4.756457 2.552635 3.047650 12 H 1.076338 2.404684 6.109420 4.617522 2.552635 13 H 2.095897 1.825520 7.324223 5.093812 4.656998 14 H 5.266244 7.324223 1.825520 3.040367 2.736139 15 H 2.138801 3.861124 4.708986 2.641018 2.495917 16 H 2.767254 4.708986 3.861124 2.884759 1.746580 11 12 13 14 15 11 H 0.000000 12 H 2.964607 0.000000 13 H 2.736139 3.040367 0.000000 14 H 4.656998 5.093812 7.004285 0.000000 15 H 1.746580 2.884759 2.907521 4.551086 0.000000 16 H 2.495917 2.641018 4.551086 2.907521 3.045015 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683352 -1.603065 -0.058627 2 6 0 2.683352 1.603065 0.058627 3 6 0 1.860651 0.578505 -0.036896 4 6 0 0.348556 0.687108 -0.028072 5 6 0 -0.348556 -0.687108 0.028072 6 6 0 -1.860651 -0.578505 0.036896 7 1 0 -3.748573 -1.472969 -0.044132 8 1 0 3.748573 1.472969 0.044132 9 1 0 2.267631 -0.413414 -0.131589 10 1 0 0.030835 1.281263 0.824292 11 1 0 -0.030835 -1.281263 -0.824292 12 1 0 -2.267631 0.413414 0.131589 13 1 0 -2.326989 -2.612419 -0.159343 14 1 0 2.326989 2.612419 0.159343 15 1 0 -0.019087 -1.212285 0.920885 16 1 0 0.019087 1.212285 -0.920885 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0608437 1.2738048 1.2199347 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1316107659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685600218 A.U. after 9 cycles Convg = 0.6727D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001031790 0.001637379 -0.000543714 2 6 -0.001031790 -0.001637379 0.000543714 3 6 0.002672731 0.001296785 0.000527695 4 6 -0.002903177 0.001985268 -0.000626682 5 6 0.002903177 -0.001985268 0.000626682 6 6 -0.002672731 -0.001296785 -0.000527695 7 1 0.000001365 -0.000194766 0.000206274 8 1 -0.000001365 0.000194766 -0.000206274 9 1 -0.000377616 -0.000258511 -0.000526510 10 1 0.000367843 -0.000326458 -0.000231483 11 1 -0.000367843 0.000326458 0.000231483 12 1 0.000377616 0.000258511 0.000526510 13 1 -0.000070796 0.000001194 0.000022454 14 1 0.000070796 -0.000001194 -0.000022454 15 1 -0.000100288 0.000676956 0.000088845 16 1 0.000100288 -0.000676956 -0.000088845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903177 RMS 0.001065591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001700941 RMS 0.000510806 Search for a local minimum. Step number 21 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 1 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 18 17 19 20 21 DE= -6.34D-05 DEPred=-6.40D-05 R= 9.92D-01 SS= 1.41D+00 RLast= 5.00D-02 DXNew= 8.4090D-02 1.5000D-01 Trust test= 9.92D-01 RLast= 5.00D-02 DXMaxT set to 8.41D-02 Use linear search instead of GDIIS. Eigenvalues --- -0.01710 0.00237 0.00237 0.00614 0.01245 Eigenvalues --- 0.02178 0.02681 0.02681 0.02790 0.03914 Eigenvalues --- 0.04004 0.05113 0.05304 0.06839 0.09221 Eigenvalues --- 0.09230 0.12795 0.12814 0.14095 0.15589 Eigenvalues --- 0.16000 0.16000 0.16000 0.18015 0.21357 Eigenvalues --- 0.21957 0.22000 0.28519 0.28757 0.33399 Eigenvalues --- 0.34714 0.37059 0.37213 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38065 Eigenvalues --- 0.53930 0.648611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73166116D-02 EMin=-1.71040644D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.01455675 RMS(Int)= 0.00014315 Iteration 2 RMS(Cart)= 0.00023570 RMS(Int)= 0.00003695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003695 ClnCor: largest displacement from symmetrization is 1.42D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48963 -0.00170 0.00000 -0.01416 -0.01416 2.47547 R2 2.02812 -0.00002 0.00000 -0.00020 -0.00020 2.02792 R3 2.03173 -0.00003 0.00000 0.00029 0.00029 2.03202 R4 2.48963 -0.00170 0.00000 -0.01416 -0.01416 2.47547 R5 2.02812 -0.00002 0.00000 -0.00020 -0.00020 2.02792 R6 2.03173 -0.00003 0.00000 0.00029 0.00029 2.03202 R7 2.86486 0.00136 0.00000 0.02452 0.02452 2.88937 R8 2.03398 0.00014 0.00000 0.00025 0.00025 2.03424 R9 2.91385 0.00004 0.00000 0.00508 0.00508 2.91893 R10 2.05320 -0.00047 0.00000 -0.00887 -0.00887 2.04432 R11 2.05405 -0.00028 0.00000 -0.00946 -0.00946 2.04460 R12 2.86486 0.00136 0.00000 0.02452 0.02452 2.88937 R13 2.05320 -0.00047 0.00000 -0.00887 -0.00887 2.04432 R14 2.05405 -0.00028 0.00000 -0.00946 -0.00946 2.04460 R15 2.03398 0.00014 0.00000 0.00025 0.00025 2.03424 A1 2.12298 0.00019 0.00000 0.00668 0.00665 2.12963 A2 2.12928 -0.00003 0.00000 0.00293 0.00290 2.13219 A3 2.03091 -0.00016 0.00000 -0.00956 -0.00959 2.02132 A4 2.12298 0.00019 0.00000 0.00668 0.00665 2.12963 A5 2.12928 -0.00003 0.00000 0.00293 0.00290 2.13219 A6 2.03091 -0.00016 0.00000 -0.00956 -0.00959 2.02132 A7 2.17331 0.00038 0.00000 0.00591 0.00591 2.17922 A8 2.07939 0.00028 0.00000 0.01116 0.01115 2.09054 A9 2.03048 -0.00067 0.00000 -0.01706 -0.01706 2.01342 A10 1.96850 -0.00123 0.00000 -0.02552 -0.02556 1.94294 A11 1.91284 0.00027 0.00000 0.00347 0.00334 1.91617 A12 1.90939 0.00045 0.00000 0.00981 0.00980 1.91919 A13 1.90350 0.00024 0.00000 0.00082 0.00074 1.90424 A14 1.90020 0.00024 0.00000 0.00576 0.00580 1.90600 A15 1.86662 0.00009 0.00000 0.00736 0.00730 1.87392 A16 1.96850 -0.00123 0.00000 -0.02552 -0.02556 1.94294 A17 1.90350 0.00024 0.00000 0.00082 0.00074 1.90424 A18 1.90020 0.00024 0.00000 0.00576 0.00580 1.90600 A19 1.91284 0.00027 0.00000 0.00347 0.00334 1.91617 A20 1.90939 0.00045 0.00000 0.00981 0.00980 1.91919 A21 1.86662 0.00009 0.00000 0.00736 0.00730 1.87392 A22 2.17331 0.00038 0.00000 0.00591 0.00591 2.17922 A23 2.07939 0.00028 0.00000 0.01116 0.01115 2.09054 A24 2.03048 -0.00067 0.00000 -0.01706 -0.01706 2.01342 D1 3.13798 -0.00023 0.00000 -0.00689 -0.00687 3.13111 D2 -0.00023 -0.00016 0.00000 -0.01343 -0.01346 -0.01369 D3 -0.00826 -0.00002 0.00000 0.00868 0.00871 0.00045 D4 3.13672 0.00006 0.00000 0.00214 0.00211 3.13883 D5 -3.13798 0.00023 0.00000 0.00689 0.00687 -3.13111 D6 0.00023 0.00016 0.00000 0.01343 0.01346 0.01369 D7 0.00826 0.00002 0.00000 -0.00868 -0.00871 -0.00045 D8 -3.13672 -0.00006 0.00000 -0.00214 -0.00211 -3.13883 D9 -3.01240 0.00031 0.00000 0.00231 0.00227 -3.01013 D10 -0.88819 -0.00002 0.00000 -0.01147 -0.01149 -0.89969 D11 1.15324 0.00051 0.00000 0.00510 0.00511 1.15835 D12 0.13249 0.00038 0.00000 -0.00411 -0.00412 0.12837 D13 2.25669 0.00005 0.00000 -0.01789 -0.01788 2.23882 D14 -1.98506 0.00058 0.00000 -0.00133 -0.00127 -1.98632 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01212 -0.00031 0.00000 -0.01209 -0.01205 -1.02417 D17 1.01884 0.00007 0.00000 0.00034 0.00036 1.01920 D18 1.01212 0.00031 0.00000 0.01209 0.01205 1.02417 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11064 0.00038 0.00000 0.01244 0.01241 -1.09822 D21 -1.01884 -0.00007 0.00000 -0.00034 -0.00036 -1.01920 D22 1.11064 -0.00038 0.00000 -0.01244 -0.01241 1.09822 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.01240 -0.00031 0.00000 -0.00231 -0.00227 3.01013 D25 -0.13249 -0.00038 0.00000 0.00411 0.00412 -0.12837 D26 0.88819 0.00002 0.00000 0.01147 0.01149 0.89969 D27 -2.25669 -0.00005 0.00000 0.01789 0.01788 -2.23882 D28 -1.15324 -0.00051 0.00000 -0.00510 -0.00511 -1.15835 D29 1.98506 -0.00058 0.00000 0.00133 0.00127 1.98632 Item Value Threshold Converged? Maximum Force 0.001701 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.042719 0.001800 NO RMS Displacement 0.014623 0.001200 NO Predicted change in Energy=-3.086230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682756 -1.597016 -0.075667 2 6 0 2.683006 1.597278 0.047250 3 6 0 1.857557 0.584716 -0.049452 4 6 0 0.332677 0.696586 -0.043033 5 6 0 -0.332427 -0.696324 0.014616 6 6 0 -1.857307 -0.584454 0.021035 7 1 0 -3.747775 -1.466698 -0.056736 8 1 0 3.748025 1.466960 0.028319 9 1 0 2.246135 -0.415196 -0.138753 10 1 0 0.011678 1.277846 0.811021 11 1 0 -0.011428 -1.277584 -0.839439 12 1 0 -2.245885 0.415458 0.110336 13 1 0 -2.336675 -2.610814 -0.168983 14 1 0 2.336925 2.611077 0.140566 15 1 0 0.003643 -1.214725 0.902839 16 1 0 -0.003393 1.214987 -0.931256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.245800 0.000000 3 C 5.037368 1.309962 0.000000 4 C 3.788734 2.518619 1.528991 0.000000 5 C 2.518619 3.788734 2.537951 1.544630 0.000000 6 C 1.309962 5.037368 3.895142 2.537951 1.528991 7 H 1.073130 7.124164 5.968928 4.618450 3.501881 8 H 7.124164 1.073130 2.087648 3.501881 4.618450 9 H 5.068988 2.067729 1.076472 2.215071 2.598372 10 H 4.038690 2.796672 2.151304 1.081810 2.156389 11 H 2.796672 4.038690 2.754150 2.156389 1.081810 12 H 2.067729 5.068988 4.110038 2.598372 2.215071 13 H 1.075299 6.553777 5.274209 4.252082 2.777768 14 H 6.553777 1.075299 2.090942 2.777768 4.252082 15 H 2.884504 3.977232 2.753514 2.157787 1.081953 16 H 3.977232 2.884504 2.153591 1.081953 2.157787 6 7 8 9 10 6 C 0.000000 7 H 2.087648 0.000000 8 H 5.968928 8.049883 0.000000 9 H 4.110038 6.085996 2.413732 0.000000 10 H 2.754150 4.734872 3.822130 2.959942 0.000000 11 H 2.151304 3.822130 4.734872 2.516200 3.042165 12 H 1.076472 2.413732 6.085996 4.574961 2.516200 13 H 2.090942 1.820111 7.327398 5.081713 4.647241 14 H 5.274209 7.327398 1.820111 3.040491 2.762931 15 H 2.153591 3.880389 4.687923 2.598640 2.494274 16 H 2.753514 4.687923 3.880389 2.888933 1.743477 11 12 13 14 15 11 H 0.000000 12 H 2.959942 0.000000 13 H 2.762931 3.040491 0.000000 14 H 4.647241 5.081713 7.014735 0.000000 15 H 1.743477 2.888933 2.928304 4.545549 0.000000 16 H 2.494274 2.598640 4.545549 2.928304 3.044249 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682881 -1.597147 -0.061459 2 6 0 2.682881 1.597147 0.061459 3 6 0 1.857432 0.584585 -0.035243 4 6 0 0.332552 0.696455 -0.028825 5 6 0 -0.332552 -0.696455 0.028825 6 6 0 -1.857432 -0.584585 0.035243 7 1 0 -3.747900 -1.466829 -0.042527 8 1 0 3.747900 1.466829 0.042527 9 1 0 2.246010 -0.415327 -0.124545 10 1 0 0.011553 1.277715 0.825230 11 1 0 -0.011553 -1.277715 -0.825230 12 1 0 -2.246010 0.415327 0.124545 13 1 0 -2.336800 -2.610945 -0.154775 14 1 0 2.336800 2.610945 0.154775 15 1 0 0.003518 -1.214856 0.917048 16 1 0 -0.003518 1.214856 -0.917048 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9014468 1.2768915 1.2221709 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1808339671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685268088 A.U. after 10 cycles Convg = 0.3565D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005043298 -0.006809491 0.000096099 2 6 0.005043298 0.006809491 -0.000096099 3 6 -0.009689154 -0.004515631 -0.000047606 4 6 0.007617535 -0.005600252 0.001071896 5 6 -0.007617535 0.005600252 -0.001071896 6 6 0.009689154 0.004515631 0.000047606 7 1 -0.000211567 0.000674903 -0.000356253 8 1 0.000211567 -0.000674903 0.000356253 9 1 0.000781940 0.000441438 -0.000731192 10 1 -0.000107006 0.001512754 0.002069873 11 1 0.000107006 -0.001512754 -0.002069873 12 1 -0.000781940 -0.000441438 0.000731192 13 1 0.000487196 0.000167247 -0.000243552 14 1 -0.000487196 -0.000167247 0.000243552 15 1 0.000137500 -0.000590631 0.002745860 16 1 -0.000137500 0.000590631 -0.002745860 ------------------------------------------------------------------- Cartesian Forces: Max 0.009689154 RMS 0.003496482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007654027 RMS 0.001876392 Search for a local minimum. Step number 22 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 3 4 5 7 6 9 8 11 12 13 10 15 14 16 18 17 19 20 22 21 DE= 3.32D-04 DEPred=-3.09D-04 R=-1.08D+00 Trust test=-1.08D+00 RLast= 8.41D-02 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00237 0.00237 0.01262 0.02157 Eigenvalues --- 0.02681 0.02682 0.02757 0.04077 0.04113 Eigenvalues --- 0.04857 0.05323 0.05346 0.08984 0.09019 Eigenvalues --- 0.12628 0.12638 0.13707 0.14181 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.20845 0.21940 Eigenvalues --- 0.22000 0.24582 0.28519 0.29694 0.33909 Eigenvalues --- 0.35496 0.37085 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37284 0.38040 Eigenvalues --- 0.53930 0.687541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.94282367D-04 EMin= 1.09733744D-04 Quartic linear search produced a step of -0.77549. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.053 Iteration 1 RMS(Cart)= 0.01477548 RMS(Int)= 0.00011594 Iteration 2 RMS(Cart)= 0.00017204 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000700 ClnCor: largest displacement from symmetrization is 6.13D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47547 0.00765 0.01098 -0.00018 0.01080 2.48627 R2 2.02792 0.00029 0.00015 -0.00016 -0.00001 2.02792 R3 2.03202 0.00002 -0.00023 0.00004 -0.00019 2.03183 R4 2.47547 0.00765 0.01098 -0.00018 0.01080 2.48627 R5 2.02792 0.00029 0.00015 -0.00016 -0.00001 2.02792 R6 2.03202 0.00002 -0.00023 0.00004 -0.00019 2.03183 R7 2.88937 -0.00427 -0.01901 -0.00043 -0.01944 2.86993 R8 2.03424 -0.00007 -0.00020 0.00012 -0.00008 2.03416 R9 2.91893 -0.00006 -0.00394 0.00004 -0.00390 2.91503 R10 2.04432 0.00248 0.00688 0.00007 0.00695 2.05128 R11 2.04460 0.00258 0.00733 0.00020 0.00753 2.05213 R12 2.88937 -0.00427 -0.01901 -0.00043 -0.01944 2.86993 R13 2.04432 0.00248 0.00688 0.00007 0.00695 2.05128 R14 2.04460 0.00258 0.00733 0.00020 0.00753 2.05213 R15 2.03424 -0.00007 -0.00020 0.00012 -0.00008 2.03416 A1 2.12963 -0.00047 -0.00516 -0.00003 -0.00518 2.12446 A2 2.13219 -0.00028 -0.00225 -0.00004 -0.00228 2.12990 A3 2.02132 0.00075 0.00744 0.00006 0.00751 2.02883 A4 2.12963 -0.00047 -0.00516 -0.00003 -0.00518 2.12446 A5 2.13219 -0.00028 -0.00225 -0.00004 -0.00228 2.12990 A6 2.02132 0.00075 0.00744 0.00006 0.00751 2.02883 A7 2.17922 -0.00057 -0.00458 0.00010 -0.00448 2.17474 A8 2.09054 -0.00059 -0.00865 -0.00043 -0.00908 2.08146 A9 2.01342 0.00116 0.01323 0.00034 0.01357 2.02699 A10 1.94294 0.00418 0.01982 -0.00001 0.01982 1.96276 A11 1.91617 -0.00155 -0.00259 -0.00009 -0.00266 1.91352 A12 1.91919 -0.00165 -0.00760 0.00001 -0.00759 1.91160 A13 1.90424 -0.00085 -0.00057 -0.00012 -0.00068 1.90356 A14 1.90600 -0.00115 -0.00450 -0.00017 -0.00468 1.90132 A15 1.87392 0.00090 -0.00566 0.00040 -0.00526 1.86866 A16 1.94294 0.00418 0.01982 -0.00001 0.01982 1.96276 A17 1.90424 -0.00085 -0.00057 -0.00012 -0.00068 1.90356 A18 1.90600 -0.00115 -0.00450 -0.00017 -0.00468 1.90132 A19 1.91617 -0.00155 -0.00259 -0.00009 -0.00266 1.91352 A20 1.91919 -0.00165 -0.00760 0.00001 -0.00759 1.91160 A21 1.87392 0.00090 -0.00566 0.00040 -0.00526 1.86866 A22 2.17922 -0.00057 -0.00458 0.00010 -0.00448 2.17474 A23 2.09054 -0.00059 -0.00865 -0.00043 -0.00908 2.08146 A24 2.01342 0.00116 0.01323 0.00034 0.01357 2.02699 D1 3.13111 0.00028 0.00532 -0.00197 0.00335 3.13446 D2 -0.01369 0.00044 0.01044 -0.00104 0.00940 -0.00430 D3 0.00045 -0.00030 -0.00675 -0.00056 -0.00731 -0.00687 D4 3.13883 -0.00014 -0.00164 0.00037 -0.00127 3.13756 D5 -3.13111 -0.00028 -0.00532 0.00197 -0.00335 -3.13446 D6 0.01369 -0.00044 -0.01044 0.00104 -0.00940 0.00430 D7 -0.00045 0.00030 0.00675 0.00056 0.00731 0.00687 D8 -3.13883 0.00014 0.00164 -0.00037 0.00127 -3.13756 D9 -3.01013 0.00006 -0.00176 0.01394 0.01219 -2.99794 D10 -0.89969 0.00069 0.00891 0.01373 0.02264 -0.87705 D11 1.15835 -0.00013 -0.00397 0.01416 0.01019 1.16854 D12 0.12837 0.00022 0.00319 0.01483 0.01803 0.14640 D13 2.23882 0.00085 0.01386 0.01462 0.02848 2.26730 D14 -1.98632 0.00003 0.00098 0.01505 0.01603 -1.97030 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02417 0.00018 0.00934 -0.00020 0.00914 -1.01503 D17 1.01920 0.00013 -0.00028 0.00011 -0.00018 1.01903 D18 1.02417 -0.00018 -0.00934 0.00020 -0.00914 1.01503 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09822 -0.00005 -0.00963 0.00031 -0.00931 -1.10754 D21 -1.01920 -0.00013 0.00028 -0.00011 0.00018 -1.01903 D22 1.09822 0.00005 0.00963 -0.00031 0.00931 1.10754 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.01013 -0.00006 0.00176 -0.01394 -0.01219 2.99794 D25 -0.12837 -0.00022 -0.00319 -0.01483 -0.01803 -0.14640 D26 0.89969 -0.00069 -0.00891 -0.01373 -0.02264 0.87705 D27 -2.23882 -0.00085 -0.01386 -0.01462 -0.02848 -2.26730 D28 -1.15835 0.00013 0.00397 -0.01416 -0.01019 -1.16854 D29 1.98632 -0.00003 -0.00098 -0.01505 -0.01603 1.97030 Item Value Threshold Converged? Maximum Force 0.007654 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.032687 0.001800 NO RMS Displacement 0.014743 0.001200 NO Predicted change in Energy=-8.311717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682685 -1.600970 -0.076580 2 6 0 2.682935 1.601232 0.048162 3 6 0 1.859745 0.580118 -0.055240 4 6 0 0.344986 0.689222 -0.047396 5 6 0 -0.344736 -0.688960 0.018979 6 6 0 -1.859495 -0.579856 0.026823 7 1 0 -3.747784 -1.471107 -0.059227 8 1 0 3.748034 1.471369 0.030809 9 1 0 2.263146 -0.412759 -0.156050 10 1 0 0.026656 1.286287 0.801407 11 1 0 -0.026406 -1.286025 -0.829824 12 1 0 -2.262896 0.413021 0.127633 13 1 0 -2.328497 -2.610588 -0.182772 14 1 0 2.328747 2.610850 0.154355 15 1 0 -0.013432 -1.206097 0.914565 16 1 0 0.013682 1.206359 -0.942982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.249763 0.000000 3 C 5.038975 1.315677 0.000000 4 C 3.796396 2.511354 1.518704 0.000000 5 C 2.511354 3.796396 2.544761 1.542566 0.000000 6 C 1.315677 5.038975 3.896797 2.544761 1.518704 7 H 1.073127 7.127759 5.970923 4.627951 3.492650 8 H 7.127759 1.073127 2.089824 3.492650 4.627951 9 H 5.087180 2.067386 1.076429 2.214838 2.628302 10 H 4.055569 2.778918 2.143067 1.085489 2.156786 11 H 2.778918 4.055569 2.764062 2.156786 1.085489 12 H 2.067386 5.087180 4.130077 2.628302 2.214838 13 H 1.075199 6.550360 5.266711 4.249069 2.769235 14 H 6.550360 1.075199 2.094699 2.769235 4.249069 15 H 2.874579 3.987750 2.764033 2.155474 1.085940 16 H 3.987750 2.874579 2.142011 1.085940 2.155474 6 7 8 9 10 6 C 0.000000 7 H 2.089824 0.000000 8 H 5.970923 8.053170 0.000000 9 H 4.130077 6.104159 2.406189 0.000000 10 H 2.764062 4.752926 3.804830 2.967384 0.000000 11 H 2.143067 3.804830 4.752926 2.541380 3.046394 12 H 1.076429 2.406189 6.104159 4.609495 2.541380 13 H 2.094699 1.824296 7.323402 5.090614 4.658432 14 H 5.266711 7.323402 1.824296 3.040208 2.733637 15 H 2.142011 3.868318 4.700901 2.637880 2.495274 16 H 2.764033 4.700901 3.868318 2.881127 1.746267 11 12 13 14 15 11 H 0.000000 12 H 2.967384 0.000000 13 H 2.733637 3.040208 0.000000 14 H 4.658432 5.090614 7.004783 0.000000 15 H 1.746267 2.881127 2.921689 4.542335 0.000000 16 H 2.495274 2.637880 4.542335 2.921689 3.044858 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682810 -1.601101 -0.062371 2 6 0 2.682810 1.601101 0.062371 3 6 0 1.859620 0.579987 -0.041031 4 6 0 0.344861 0.689091 -0.033188 5 6 0 -0.344861 -0.689091 0.033188 6 6 0 -1.859620 -0.579987 0.041031 7 1 0 -3.747909 -1.471238 -0.045018 8 1 0 3.747909 1.471238 0.045018 9 1 0 2.263021 -0.412890 -0.141842 10 1 0 0.026531 1.286156 0.815616 11 1 0 -0.026531 -1.286156 -0.815616 12 1 0 -2.263021 0.412890 0.141842 13 1 0 -2.328622 -2.610719 -0.168563 14 1 0 2.328622 2.610719 0.168563 15 1 0 -0.013557 -1.206228 0.928773 16 1 0 0.013557 1.206228 -0.928773 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0050932 1.2748558 1.2209257 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1562063925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685685769 A.U. after 10 cycles Convg = 0.8051D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289909 -0.000391832 -0.000344788 2 6 0.000289909 0.000391832 0.000344788 3 6 -0.000055355 -0.000118293 0.000367415 4 6 -0.000598947 0.000273708 -0.000199501 5 6 0.000598947 -0.000273708 0.000199501 6 6 0.000055355 0.000118293 -0.000367415 7 1 -0.000108585 0.000003440 0.000025936 8 1 0.000108585 -0.000003440 -0.000025936 9 1 -0.000193681 -0.000086209 -0.000613328 10 1 0.000268096 0.000130170 0.000188532 11 1 -0.000268096 -0.000130170 -0.000188532 12 1 0.000193681 0.000086209 0.000613328 13 1 0.000038936 0.000055644 -0.000072806 14 1 -0.000038936 -0.000055644 0.000072806 15 1 -0.000069220 0.000427388 0.000621175 16 1 0.000069220 -0.000427388 -0.000621175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621175 RMS 0.000297429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000513998 RMS 0.000207892 Search for a local minimum. Step number 23 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 4 5 7 6 9 8 11 12 13 10 15 14 16 18 17 19 20 22 21 23 DE= -8.56D-05 DEPred=-8.31D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 5.01D-02 DXNew= 8.4090D-02 1.5032D-01 Trust test= 1.03D+00 RLast= 5.01D-02 DXMaxT set to 8.41D-02 Use linear search instead of GDIIS. Eigenvalues --- -0.05780 0.00052 0.00237 0.00237 0.01248 Eigenvalues --- 0.02229 0.02681 0.02681 0.02767 0.03951 Eigenvalues --- 0.04001 0.05017 0.05314 0.08735 0.09174 Eigenvalues --- 0.12291 0.12757 0.12820 0.14134 0.15748 Eigenvalues --- 0.16000 0.16000 0.16000 0.20758 0.21670 Eigenvalues --- 0.21954 0.22000 0.27449 0.28519 0.30160 Eigenvalues --- 0.35085 0.37034 0.37148 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37309 Eigenvalues --- 0.52842 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.78368058D-02 EMin=-5.78038094D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.10D-01 in eigenvector direction. Step.Grad= -2.90D-04. Quartic linear search produced a step of 1.01421. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01262387 RMS(Int)= 0.00017903 Iteration 2 RMS(Cart)= 0.00018900 RMS(Int)= 0.00010245 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010245 ClnCor: largest displacement from symmetrization is 3.34D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48627 0.00051 -0.00340 0.02184 0.01844 2.50471 R2 2.02792 0.00011 -0.00021 -0.00171 -0.00191 2.02600 R3 2.03183 -0.00003 0.00011 -0.00138 -0.00127 2.03056 R4 2.48627 0.00051 -0.00340 0.02184 0.01844 2.50471 R5 2.02792 0.00011 -0.00021 -0.00171 -0.00191 2.02600 R6 2.03183 -0.00003 0.00011 -0.00138 -0.00127 2.03056 R7 2.86993 0.00010 0.00515 -0.01170 -0.00654 2.86339 R8 2.03416 0.00006 0.00017 0.00092 0.00109 2.03525 R9 2.91503 0.00005 0.00120 -0.00400 -0.00280 2.91223 R10 2.05128 0.00014 -0.00194 -0.00035 -0.00229 2.04898 R11 2.05213 0.00029 -0.00195 0.00084 -0.00111 2.05102 R12 2.86993 0.00010 0.00515 -0.01170 -0.00654 2.86339 R13 2.05128 0.00014 -0.00194 -0.00035 -0.00229 2.04898 R14 2.05213 0.00029 -0.00195 0.00084 -0.00111 2.05102 R15 2.03416 0.00006 0.00017 0.00092 0.00109 2.03525 A1 2.12446 0.00005 0.00149 -0.00593 -0.00478 2.11968 A2 2.12990 -0.00008 0.00063 0.00254 0.00283 2.13273 A3 2.02883 0.00003 -0.00211 0.00338 0.00093 2.02975 A4 2.12446 0.00005 0.00149 -0.00593 -0.00478 2.11968 A5 2.12990 -0.00008 0.00063 0.00254 0.00283 2.13273 A6 2.02883 0.00003 -0.00211 0.00338 0.00093 2.02975 A7 2.17474 0.00016 0.00145 -0.00392 -0.00248 2.17226 A8 2.08146 0.00016 0.00210 -0.00804 -0.00594 2.07552 A9 2.02699 -0.00032 -0.00354 0.01194 0.00840 2.03538 A10 1.96276 -0.00005 -0.00582 -0.01082 -0.01664 1.94612 A11 1.91352 -0.00013 0.00069 0.00412 0.00475 1.91827 A12 1.91160 -0.00002 0.00224 0.00622 0.00845 1.92005 A13 1.90356 0.00002 0.00006 0.00029 0.00034 1.90390 A14 1.90132 -0.00005 0.00114 0.00139 0.00256 1.90388 A15 1.86866 0.00024 0.00207 -0.00077 0.00127 1.86993 A16 1.96276 -0.00005 -0.00582 -0.01082 -0.01664 1.94612 A17 1.90356 0.00002 0.00006 0.00029 0.00034 1.90390 A18 1.90132 -0.00005 0.00114 0.00139 0.00256 1.90388 A19 1.91352 -0.00013 0.00069 0.00412 0.00475 1.91827 A20 1.91160 -0.00002 0.00224 0.00622 0.00845 1.92005 A21 1.86866 0.00024 0.00207 -0.00077 0.00127 1.86993 A22 2.17474 0.00016 0.00145 -0.00392 -0.00248 2.17226 A23 2.08146 0.00016 0.00210 -0.00804 -0.00594 2.07552 A24 2.02699 -0.00032 -0.00354 0.01194 0.00840 2.03538 D1 3.13446 -0.00006 -0.00357 -0.02743 -0.03098 3.10349 D2 -0.00430 0.00002 -0.00412 -0.02199 -0.02611 -0.03041 D3 -0.00687 -0.00011 0.00141 0.01766 0.01907 0.01221 D4 3.13756 -0.00003 0.00085 0.02310 0.02394 -3.12169 D5 -3.13446 0.00006 0.00357 0.02743 0.03098 -3.10349 D6 0.00430 -0.00002 0.00412 0.02199 0.02611 0.03041 D7 0.00687 0.00011 -0.00141 -0.01766 -0.01907 -0.01221 D8 -3.13756 0.00003 -0.00085 -0.02310 -0.02394 3.12169 D9 -2.99794 0.00029 0.01466 0.00536 0.02000 -2.97794 D10 -0.87705 0.00019 0.01131 0.00135 0.01263 -0.86441 D11 1.16854 0.00039 0.01552 0.00645 0.02200 1.19054 D12 0.14640 0.00037 0.01411 0.01067 0.02478 0.17119 D13 2.26730 0.00027 0.01076 0.00667 0.01741 2.28471 D14 -1.97030 0.00047 0.01497 0.01177 0.02678 -1.94352 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01503 -0.00018 -0.00295 -0.00175 -0.00468 -1.01971 D17 1.01903 0.00009 0.00019 -0.00173 -0.00153 1.01749 D18 1.01503 0.00018 0.00295 0.00175 0.00468 1.01971 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10754 0.00027 0.00314 0.00002 0.00315 -1.10439 D21 -1.01903 -0.00009 -0.00019 0.00173 0.00153 -1.01749 D22 1.10754 -0.00027 -0.00314 -0.00002 -0.00315 1.10439 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.99794 -0.00029 -0.01466 -0.00536 -0.02000 2.97794 D25 -0.14640 -0.00037 -0.01411 -0.01067 -0.02478 -0.17119 D26 0.87705 -0.00019 -0.01131 -0.00135 -0.01263 0.86441 D27 -2.26730 -0.00027 -0.01076 -0.00667 -0.01741 -2.28471 D28 -1.16854 -0.00039 -0.01552 -0.00645 -0.02200 -1.19054 D29 1.97030 -0.00047 -0.01497 -0.01177 -0.02678 1.94352 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.030721 0.001800 NO RMS Displacement 0.012640 0.001200 NO Predicted change in Energy=-3.486039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679542 -1.599294 -0.092836 2 6 0 2.679792 1.599556 0.064419 3 6 0 1.847809 0.574669 -0.054686 4 6 0 0.337118 0.691989 -0.052987 5 6 0 -0.336868 -0.691727 0.024569 6 6 0 -1.847559 -0.574407 0.026269 7 1 0 -3.742359 -1.464794 -0.050859 8 1 0 3.742609 1.465056 0.022442 9 1 0 2.254757 -0.416025 -0.168115 10 1 0 0.014281 1.291392 0.790901 11 1 0 -0.014031 -1.291130 -0.819319 12 1 0 -2.254507 0.416287 0.139698 13 1 0 -2.331252 -2.611099 -0.190562 14 1 0 2.331502 2.611361 0.162145 15 1 0 -0.002753 -1.199292 0.923868 16 1 0 0.003003 1.199554 -0.952285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.243383 0.000000 3 C 5.022398 1.325434 0.000000 4 C 3.788377 2.515071 1.515240 0.000000 5 C 2.515071 3.788377 2.526432 1.541084 0.000000 6 C 1.325434 5.022398 3.870746 2.526432 1.515240 7 H 1.072115 7.116709 5.950580 4.614526 3.492948 8 H 7.116709 1.072115 2.094994 3.492948 4.614526 9 H 5.074751 2.072991 1.077009 2.217721 2.613362 10 H 4.048918 2.779872 2.142553 1.084276 2.154838 11 H 2.779872 4.048918 2.744507 2.154838 1.084276 12 H 2.072991 5.074751 4.109972 2.613362 2.217721 13 H 1.074526 6.550205 5.256627 4.248472 2.776299 14 H 6.550205 1.074526 2.104540 2.776299 4.248472 15 H 2.891175 3.970925 2.743918 2.155620 1.085354 16 H 3.970925 2.891175 2.144639 1.085354 2.155620 6 7 8 9 10 6 C 0.000000 7 H 2.094994 0.000000 8 H 5.950580 8.038291 0.000000 9 H 4.109972 6.089258 2.405926 0.000000 10 H 2.744507 4.734708 3.810658 2.975687 0.000000 11 H 2.142553 3.810658 4.734708 2.517394 3.043522 12 H 1.077009 2.405926 6.089258 4.595754 2.517394 13 H 2.104540 1.823391 7.317936 5.084322 4.657706 14 H 5.256627 7.317936 1.823391 3.046314 2.739920 15 H 2.144639 3.873659 4.683914 2.627220 2.494288 16 H 2.743918 4.683914 3.873659 2.880176 1.745640 11 12 13 14 15 11 H 0.000000 12 H 2.975687 0.000000 13 H 2.739920 3.046314 0.000000 14 H 4.657706 5.084322 7.009976 0.000000 15 H 1.745640 2.880176 2.942289 4.533215 0.000000 16 H 2.494288 2.627220 4.533215 2.942289 3.045397 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679667 -1.599425 -0.078628 2 6 0 2.679667 1.599425 0.078628 3 6 0 1.847684 0.574538 -0.040478 4 6 0 0.336993 0.691858 -0.038778 5 6 0 -0.336993 -0.691858 0.038778 6 6 0 -1.847684 -0.574538 0.040478 7 1 0 -3.742484 -1.464925 -0.036650 8 1 0 3.742484 1.464925 0.036650 9 1 0 2.254632 -0.416156 -0.153907 10 1 0 0.014156 1.291261 0.805110 11 1 0 -0.014156 -1.291261 -0.805110 12 1 0 -2.254632 0.416156 0.153907 13 1 0 -2.331377 -2.611230 -0.176354 14 1 0 2.331377 2.611230 0.176354 15 1 0 -0.002878 -1.199423 0.938076 16 1 0 0.002878 1.199423 -0.938076 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8251636 1.2814158 1.2266382 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.2253814998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685264648 A.U. after 10 cycles Convg = 0.7782D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007161213 0.009468465 0.004735736 2 6 -0.007161213 -0.009468465 -0.004735736 3 6 0.010207821 0.012578248 0.001568171 4 6 0.001560839 -0.002913421 0.000643611 5 6 -0.001560839 0.002913421 -0.000643611 6 6 -0.010207821 -0.012578248 -0.001568171 7 1 -0.000956485 0.000174529 -0.001631797 8 1 0.000956485 -0.000174529 0.001631797 9 1 -0.001034595 0.000310588 -0.000454649 10 1 0.000328242 0.000650844 0.000745733 11 1 -0.000328242 -0.000650844 -0.000745733 12 1 0.001034595 -0.000310588 0.000454649 13 1 0.000603991 0.000084313 -0.001437589 14 1 -0.000603991 -0.000084313 0.001437589 15 1 -0.000479827 0.000504961 0.001067433 16 1 0.000479827 -0.000504961 -0.001067433 ------------------------------------------------------------------- Cartesian Forces: Max 0.012578248 RMS 0.004328702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011945220 RMS 0.002404229 Search for a local minimum. Step number 24 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 2 3 4 5 7 6 9 8 11 12 13 10 15 14 16 18 17 19 20 22 21 24 23 DE= 4.21D-04 DEPred=-3.49D-04 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.11D-01 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00237 0.00237 0.01240 0.02366 Eigenvalues --- 0.02681 0.02689 0.02793 0.04050 0.04180 Eigenvalues --- 0.05069 0.05341 0.05630 0.09014 0.09965 Eigenvalues --- 0.12653 0.12677 0.13955 0.14487 0.16000 Eigenvalues --- 0.16000 0.16000 0.16299 0.21128 0.21935 Eigenvalues --- 0.22000 0.27320 0.28519 0.32556 0.34387 Eigenvalues --- 0.36143 0.37098 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37368 0.52667 Eigenvalues --- 0.53930 0.723921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06963901D-03 EMin= 1.25794453D-04 Quartic linear search produced a step of -0.90917. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.053 Iteration 1 RMS(Cart)= 0.00888349 RMS(Int)= 0.00010686 Iteration 2 RMS(Cart)= 0.00013293 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000600 ClnCor: largest displacement from symmetrization is 9.10D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50471 -0.01195 -0.01676 -0.00009 -0.01685 2.48786 R2 2.02600 0.00091 0.00174 -0.00036 0.00138 2.02738 R3 2.03056 0.00025 0.00116 0.00004 0.00120 2.03176 R4 2.50471 -0.01195 -0.01676 -0.00009 -0.01685 2.48786 R5 2.02600 0.00091 0.00174 -0.00036 0.00138 2.02738 R6 2.03056 0.00025 0.00116 0.00004 0.00120 2.03176 R7 2.86339 0.00211 0.00595 0.00010 0.00605 2.86944 R8 2.03525 -0.00063 -0.00100 0.00019 -0.00081 2.03444 R9 2.91223 0.00244 0.00255 -0.00021 0.00233 2.91456 R10 2.04898 0.00084 0.00208 -0.00034 0.00175 2.05073 R11 2.05102 0.00050 0.00101 -0.00020 0.00081 2.05183 R12 2.86339 0.00211 0.00595 0.00010 0.00605 2.86944 R13 2.04898 0.00084 0.00208 -0.00034 0.00175 2.05073 R14 2.05102 0.00050 0.00101 -0.00020 0.00081 2.05183 R15 2.03525 -0.00063 -0.00100 0.00019 -0.00081 2.03444 A1 2.11968 0.00061 0.00434 0.00031 0.00465 2.12433 A2 2.13273 -0.00079 -0.00257 0.00028 -0.00231 2.13042 A3 2.02975 0.00028 -0.00084 -0.00047 -0.00132 2.02843 A4 2.11968 0.00061 0.00434 0.00031 0.00465 2.12433 A5 2.13273 -0.00079 -0.00257 0.00028 -0.00231 2.13042 A6 2.02975 0.00028 -0.00084 -0.00047 -0.00132 2.02843 A7 2.17226 0.00115 0.00225 0.00035 0.00261 2.17487 A8 2.07552 0.00030 0.00540 -0.00072 0.00468 2.08020 A9 2.03538 -0.00146 -0.00763 0.00035 -0.00728 2.02811 A10 1.94612 0.00460 0.01513 -0.00110 0.01403 1.96015 A11 1.91827 -0.00163 -0.00432 0.00053 -0.00378 1.91449 A12 1.92005 -0.00176 -0.00768 0.00113 -0.00655 1.91350 A13 1.90390 -0.00107 -0.00031 -0.00026 -0.00057 1.90333 A14 1.90388 -0.00125 -0.00233 -0.00010 -0.00244 1.90144 A15 1.86993 0.00097 -0.00116 -0.00018 -0.00133 1.86861 A16 1.94612 0.00460 0.01513 -0.00110 0.01403 1.96015 A17 1.90390 -0.00107 -0.00031 -0.00026 -0.00057 1.90333 A18 1.90388 -0.00125 -0.00233 -0.00010 -0.00244 1.90144 A19 1.91827 -0.00163 -0.00432 0.00053 -0.00378 1.91449 A20 1.92005 -0.00176 -0.00768 0.00113 -0.00655 1.91350 A21 1.86993 0.00097 -0.00116 -0.00018 -0.00133 1.86861 A22 2.17226 0.00115 0.00225 0.00035 0.00261 2.17487 A23 2.07552 0.00030 0.00540 -0.00072 0.00468 2.08020 A24 2.03538 -0.00146 -0.00763 0.00035 -0.00728 2.02811 D1 3.10349 0.00152 0.02816 -0.00047 0.02769 3.13117 D2 -0.03041 0.00134 0.02374 0.00198 0.02573 -0.00468 D3 0.01221 -0.00115 -0.01734 -0.00346 -0.02081 -0.00860 D4 -3.12169 -0.00133 -0.02176 -0.00101 -0.02277 3.13873 D5 -3.10349 -0.00152 -0.02816 0.00047 -0.02769 -3.13117 D6 0.03041 -0.00134 -0.02374 -0.00198 -0.02573 0.00468 D7 -0.01221 0.00115 0.01734 0.00346 0.02081 0.00860 D8 3.12169 0.00133 0.02176 0.00101 0.02277 -3.13873 D9 -2.97794 0.00037 -0.01819 0.01325 -0.00493 -2.98287 D10 -0.86441 0.00095 -0.01148 0.01256 0.00108 -0.86333 D11 1.19054 0.00010 -0.02000 0.01334 -0.00667 1.18387 D12 0.17119 0.00018 -0.02253 0.01566 -0.00688 0.16431 D13 2.28471 0.00077 -0.01583 0.01496 -0.00087 2.28384 D14 -1.94352 -0.00009 -0.02434 0.01574 -0.00862 -1.95214 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01971 0.00021 0.00426 -0.00023 0.00403 -1.01569 D17 1.01749 0.00007 0.00139 -0.00064 0.00076 1.01825 D18 1.01971 -0.00021 -0.00426 0.00023 -0.00403 1.01569 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10439 -0.00014 -0.00286 -0.00041 -0.00327 -1.10766 D21 -1.01749 -0.00007 -0.00139 0.00064 -0.00076 -1.01825 D22 1.10439 0.00014 0.00286 0.00041 0.00327 1.10766 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.97794 -0.00037 0.01819 -0.01325 0.00493 2.98287 D25 -0.17119 -0.00018 0.02253 -0.01566 0.00688 -0.16431 D26 0.86441 -0.00095 0.01148 -0.01256 -0.00108 0.86333 D27 -2.28471 -0.00077 0.01583 -0.01496 0.00087 -2.28384 D28 -1.19054 -0.00010 0.02000 -0.01334 0.00667 -1.18387 D29 1.94352 0.00009 0.02434 -0.01574 0.00862 1.95214 Item Value Threshold Converged? Maximum Force 0.011945 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.023897 0.001800 NO RMS Displacement 0.008878 0.001200 NO Predicted change in Energy=-5.953630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681906 -1.599945 -0.080191 2 6 0 2.682156 1.600207 0.051773 3 6 0 1.857908 0.579704 -0.059612 4 6 0 0.343458 0.689549 -0.053094 5 6 0 -0.343208 -0.689287 0.024676 6 6 0 -1.857658 -0.579442 0.031195 7 1 0 -3.746635 -1.469720 -0.060406 8 1 0 3.746885 1.469982 0.031989 9 1 0 2.262104 -0.412086 -0.169173 10 1 0 0.024175 1.292408 0.790874 11 1 0 -0.023925 -1.292146 -0.819291 12 1 0 -2.261854 0.412348 0.140756 13 1 0 -2.328789 -2.609039 -0.194226 14 1 0 2.329039 2.609301 0.165809 15 1 0 -0.010455 -1.198575 0.924021 16 1 0 0.010705 1.198837 -0.952439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.247523 0.000000 3 C 5.035990 1.316518 0.000000 4 C 3.794120 2.511932 1.518442 0.000000 5 C 2.511932 3.794120 2.542115 1.542319 0.000000 6 C 1.316518 5.035990 3.893236 2.542115 1.518442 7 H 1.072846 7.125054 5.967498 4.625079 3.492797 8 H 7.125054 1.072846 2.090268 3.492797 4.625079 9 H 5.085485 2.067507 1.076580 2.215463 2.627178 10 H 4.055531 2.775945 2.143327 1.085201 2.156188 11 H 2.775945 4.055531 2.760838 2.156188 1.085201 12 H 2.067507 5.085485 4.128025 2.627178 2.215463 13 H 1.075159 6.548880 5.264468 4.247529 2.770541 14 H 6.548880 1.075159 2.095721 2.770541 4.247529 15 H 2.882046 3.980471 2.760541 2.155231 1.085781 16 H 3.980471 2.882046 2.143041 1.085781 2.155231 6 7 8 9 10 6 C 0.000000 7 H 2.090268 0.000000 8 H 5.967498 8.050045 0.000000 9 H 4.128025 6.102078 2.405665 0.000000 10 H 2.760838 4.751109 3.803421 2.972426 0.000000 11 H 2.143327 3.803421 4.751109 2.534381 3.045467 12 H 1.076580 2.405665 6.102078 4.608897 2.534381 13 H 2.095721 1.823799 7.321434 5.089550 4.661347 14 H 5.264468 7.321434 1.823799 3.040637 2.727143 15 H 2.143041 3.873197 4.694094 2.641621 2.494780 16 H 2.760541 4.694094 3.873197 2.877042 1.745874 11 12 13 14 15 11 H 0.000000 12 H 2.972426 0.000000 13 H 2.727143 3.040637 0.000000 14 H 4.661347 5.089550 7.004003 0.000000 15 H 1.745874 2.877042 2.935057 4.532994 0.000000 16 H 2.494780 2.641621 4.532994 2.935057 3.044525 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682031 -1.600076 -0.065982 2 6 0 2.682031 1.600076 0.065982 3 6 0 1.857783 0.579573 -0.045403 4 6 0 0.343333 0.689418 -0.038885 5 6 0 -0.343333 -0.689418 0.038885 6 6 0 -1.857783 -0.579573 0.045403 7 1 0 -3.746760 -1.469851 -0.046197 8 1 0 3.746760 1.469851 0.046197 9 1 0 2.261979 -0.412217 -0.154965 10 1 0 0.024050 1.292277 0.805082 11 1 0 -0.024050 -1.292277 -0.805082 12 1 0 -2.261979 0.412217 0.154965 13 1 0 -2.328914 -2.609170 -0.180018 14 1 0 2.328914 2.609170 0.180018 15 1 0 -0.010580 -1.198706 0.938230 16 1 0 0.010580 1.198706 -0.938230 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9600428 1.2760915 1.2221678 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1821206013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685748200 A.U. after 10 cycles Convg = 0.2229D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508581 0.000377243 -0.000232762 2 6 -0.000508581 -0.000377243 0.000232762 3 6 0.000906067 0.001166114 0.000178523 4 6 -0.000182863 -0.000237086 0.000022296 5 6 0.000182863 0.000237086 -0.000022296 6 6 -0.000906067 -0.001166114 -0.000178523 7 1 -0.000323090 0.000077204 -0.000051180 8 1 0.000323090 -0.000077204 0.000051180 9 1 -0.000392714 -0.000024679 -0.000595164 10 1 0.000322645 0.000296231 0.000318473 11 1 -0.000322645 -0.000296231 -0.000318473 12 1 0.000392714 0.000024679 0.000595164 13 1 0.000129465 0.000078916 -0.000104712 14 1 -0.000129465 -0.000078916 0.000104712 15 1 -0.000204936 0.000432988 0.000779541 16 1 0.000204936 -0.000432988 -0.000779541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166114 RMS 0.000435141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000647900 RMS 0.000301402 Search for a local minimum. Step number 25 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 4 5 7 6 9 8 11 12 13 10 15 14 16 18 17 19 20 22 21 24 23 25 DE= -6.24D-05 DEPred=-5.95D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 5.67D-02 DXNew= 8.4090D-02 1.7019D-01 Trust test= 1.05D+00 RLast= 5.67D-02 DXMaxT set to 8.41D-02 Use linear search instead of GDIIS. Linear search step of 0.113 exceeds DXMaxT= 0.084 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01707421 RMS(Int)= 0.00011088 Iteration 2 RMS(Cart)= 0.00015880 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000516 ClnCor: largest displacement from symmetrization is 3.49D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48786 -0.00058 0.00318 0.00000 0.00318 2.49104 R2 2.02738 0.00033 -0.00106 0.00000 -0.00106 2.02632 R3 2.03176 -0.00002 -0.00015 0.00000 -0.00015 2.03160 R4 2.48786 -0.00058 0.00318 0.00000 0.00318 2.49104 R5 2.02738 0.00033 -0.00106 0.00000 -0.00106 2.02632 R6 2.03176 -0.00002 -0.00015 0.00000 -0.00015 2.03160 R7 2.86944 0.00015 -0.00099 0.00000 -0.00099 2.86845 R8 2.03444 -0.00006 0.00057 0.00000 0.00057 2.03501 R9 2.91456 0.00047 -0.00094 0.00000 -0.00094 2.91362 R10 2.05073 0.00032 -0.00109 0.00000 -0.00109 2.04964 R11 2.05183 0.00038 -0.00060 0.00000 -0.00060 2.05123 R12 2.86944 0.00015 -0.00099 0.00000 -0.00099 2.86845 R13 2.05073 0.00032 -0.00109 0.00000 -0.00109 2.04964 R14 2.05183 0.00038 -0.00060 0.00000 -0.00060 2.05123 R15 2.03444 -0.00006 0.00057 0.00000 0.00057 2.03501 A1 2.12433 0.00006 -0.00026 0.00000 -0.00026 2.12407 A2 2.13042 -0.00017 0.00104 0.00000 0.00104 2.13147 A3 2.02843 0.00012 -0.00079 0.00000 -0.00079 2.02764 A4 2.12433 0.00006 -0.00026 0.00000 -0.00026 2.12407 A5 2.13042 -0.00017 0.00104 0.00000 0.00104 2.13147 A6 2.02843 0.00012 -0.00079 0.00000 -0.00079 2.02764 A7 2.17487 0.00022 0.00026 0.00000 0.00025 2.17512 A8 2.08020 0.00030 -0.00252 0.00000 -0.00253 2.07767 A9 2.02811 -0.00052 0.00224 0.00000 0.00223 2.03034 A10 1.96015 0.00065 -0.00522 0.00000 -0.00522 1.95493 A11 1.91449 -0.00039 0.00195 0.00000 0.00193 1.91643 A12 1.91350 -0.00035 0.00380 0.00000 0.00380 1.91730 A13 1.90333 -0.00009 -0.00046 0.00000 -0.00046 1.90287 A14 1.90144 -0.00018 0.00025 0.00000 0.00026 1.90170 A15 1.86861 0.00036 -0.00010 0.00000 -0.00011 1.86850 A16 1.96015 0.00065 -0.00522 0.00000 -0.00522 1.95493 A17 1.90333 -0.00009 -0.00046 0.00000 -0.00046 1.90287 A18 1.90144 -0.00018 0.00025 0.00000 0.00026 1.90170 A19 1.91449 -0.00039 0.00195 0.00000 0.00193 1.91643 A20 1.91350 -0.00035 0.00380 0.00000 0.00380 1.91730 A21 1.86861 0.00036 -0.00010 0.00000 -0.00011 1.86850 A22 2.17487 0.00022 0.00026 0.00000 0.00025 2.17512 A23 2.08020 0.00030 -0.00252 0.00000 -0.00253 2.07767 A24 2.02811 -0.00052 0.00224 0.00000 0.00223 2.03034 D1 3.13117 0.00005 -0.00658 0.00000 -0.00657 3.12460 D2 -0.00468 0.00006 -0.00077 0.00000 -0.00078 -0.00546 D3 -0.00860 -0.00010 -0.00347 0.00000 -0.00346 -0.01207 D4 3.13873 -0.00009 0.00234 0.00000 0.00233 3.14106 D5 -3.13117 -0.00005 0.00658 0.00000 0.00657 -3.12460 D6 0.00468 -0.00006 0.00077 0.00000 0.00078 0.00546 D7 0.00860 0.00010 0.00347 0.00000 0.00346 0.01207 D8 -3.13873 0.00009 -0.00234 0.00000 -0.00233 -3.14106 D9 -2.98287 0.00033 0.03015 0.00000 0.03015 -2.95272 D10 -0.86333 0.00037 0.02743 0.00000 0.02742 -0.83591 D11 1.18387 0.00037 0.03066 0.00000 0.03066 1.21454 D12 0.16431 0.00034 0.03581 0.00000 0.03581 0.20012 D13 2.28384 0.00038 0.03309 0.00000 0.03309 2.31693 D14 -1.95214 0.00038 0.03632 0.00000 0.03633 -1.91580 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01569 -0.00014 -0.00131 0.00000 -0.00131 -1.01699 D17 1.01825 0.00014 -0.00155 0.00000 -0.00155 1.01670 D18 1.01569 0.00014 0.00131 0.00000 0.00131 1.01699 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10766 0.00028 -0.00024 0.00000 -0.00025 -1.10790 D21 -1.01825 -0.00014 0.00155 0.00000 0.00155 -1.01670 D22 1.10766 -0.00028 0.00024 0.00000 0.00025 1.10790 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.98287 -0.00033 -0.03015 0.00000 -0.03015 2.95272 D25 -0.16431 -0.00034 -0.03581 0.00000 -0.03581 -0.20012 D26 0.86333 -0.00037 -0.02743 0.00000 -0.02742 0.83591 D27 -2.28384 -0.00038 -0.03309 0.00000 -0.03309 -2.31693 D28 -1.18387 -0.00037 -0.03066 0.00000 -0.03066 -1.21454 D29 1.95214 -0.00038 -0.03632 0.00000 -0.03633 1.91580 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.049396 0.001800 NO RMS Displacement 0.017079 0.001200 NO Predicted change in Energy=-1.064598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.680225 -1.597715 -0.087451 2 6 0 2.680475 1.597977 0.059034 3 6 0 1.854219 0.578797 -0.068335 4 6 0 0.340387 0.690055 -0.064520 5 6 0 -0.340137 -0.689793 0.036103 6 6 0 -1.853969 -0.578535 0.039918 7 1 0 -3.744223 -1.466965 -0.062857 8 1 0 3.744473 1.467228 0.034440 9 1 0 2.260117 -0.410544 -0.195313 10 1 0 0.019189 1.304395 0.769644 11 1 0 -0.018939 -1.304133 -0.798061 12 1 0 -2.259867 0.410806 0.166896 13 1 0 -2.329138 -2.605542 -0.217119 14 1 0 2.329388 2.605804 0.188702 15 1 0 -0.004494 -1.183276 0.942771 16 1 0 0.004744 1.183538 -0.971188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.242677 0.000000 3 C 5.029787 1.318199 0.000000 4 C 3.789264 2.513086 1.517919 0.000000 5 C 2.513086 3.789264 2.536815 1.541824 0.000000 6 C 1.318199 5.029787 3.886103 2.536815 1.517919 7 H 1.072283 7.119374 5.960514 4.619176 3.493078 8 H 7.119374 1.072283 2.091156 3.493078 4.619176 9 H 5.082124 2.067740 1.076881 2.216706 2.625425 10 H 4.055083 2.770126 2.143836 1.084625 2.154991 11 H 2.770126 4.055083 2.754388 2.154991 1.084625 12 H 2.067740 5.082124 4.124228 2.625425 2.216706 13 H 1.075078 6.545384 5.259527 4.243891 2.773146 14 H 6.545384 1.075078 2.097763 2.773146 4.243891 15 H 2.897008 3.965529 2.753552 2.154750 1.085462 16 H 3.965529 2.897008 2.145090 1.085462 2.154750 6 7 8 9 10 6 C 0.000000 7 H 2.091156 0.000000 8 H 5.960514 8.043602 0.000000 9 H 4.124228 6.098005 2.404605 0.000000 10 H 2.754388 4.747291 3.800629 2.982267 0.000000 11 H 2.143836 3.800629 4.747291 2.521092 3.043612 12 H 1.076881 2.404605 6.098005 4.608260 2.521092 13 H 2.097763 1.822805 7.317068 5.087214 4.666471 14 H 5.259527 7.317068 1.822805 3.041484 2.714438 15 H 2.145090 3.882955 4.680276 2.649681 2.493801 16 H 2.753552 4.680276 3.882955 2.868760 1.745082 11 12 13 14 15 11 H 0.000000 12 H 2.982267 0.000000 13 H 2.714438 3.041484 0.000000 14 H 4.666471 5.087214 7.001763 0.000000 15 H 1.745082 2.868760 2.961782 4.513618 0.000000 16 H 2.493801 2.649681 4.513618 2.961782 3.043867 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.680350 -1.597846 -0.073243 2 6 0 2.680350 1.597846 0.073243 3 6 0 1.854094 0.578666 -0.054126 4 6 0 0.340262 0.689924 -0.050312 5 6 0 -0.340262 -0.689924 0.050312 6 6 0 -1.854094 -0.578666 0.054126 7 1 0 -3.744348 -1.467097 -0.048649 8 1 0 3.744348 1.467097 0.048649 9 1 0 2.259992 -0.410675 -0.181104 10 1 0 0.019064 1.304264 0.783853 11 1 0 -0.019064 -1.304264 -0.783853 12 1 0 -2.259992 0.410675 0.181104 13 1 0 -2.329263 -2.605673 -0.202910 14 1 0 2.329263 2.605673 0.202910 15 1 0 -0.004619 -1.183407 0.956979 16 1 0 0.004619 1.183407 -0.956979 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8624589 1.2786555 1.2247944 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.2359904008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685854211 A.U. after 10 cycles Convg = 0.7370D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002101435 0.001890900 0.000025538 2 6 -0.002101435 -0.001890900 -0.000025538 3 6 0.002815504 0.003727985 -0.000182965 4 6 0.000665629 -0.001242925 0.000481140 5 6 -0.000665629 0.001242925 -0.000481140 6 6 -0.002815504 -0.003727985 0.000182965 7 1 -0.000753971 0.000230087 -0.000206390 8 1 0.000753971 -0.000230087 0.000206390 9 1 -0.000792674 0.000092457 -0.000553833 10 1 0.000435325 0.000633351 0.000575159 11 1 -0.000435325 -0.000633351 -0.000575159 12 1 0.000792674 -0.000092457 0.000553833 13 1 0.000310609 0.000126573 -0.000163398 14 1 -0.000310609 -0.000126573 0.000163398 15 1 -0.000475431 0.000448416 0.001096167 16 1 0.000475431 -0.000448416 -0.001096167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727985 RMS 0.001230972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002743753 RMS 0.000762864 Search for a local minimum. Step number 26 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 7 9 8 11 12 13 10 15 14 16 18 17 19 20 22 21 24 23 25 26 Eigenvalues --- 0.00000 0.00237 0.00237 0.01244 0.02411 Eigenvalues --- 0.02681 0.02681 0.02759 0.03996 0.04162 Eigenvalues --- 0.04776 0.05090 0.05329 0.09096 0.10038 Eigenvalues --- 0.12709 0.12732 0.13793 0.14033 0.15999 Eigenvalues --- 0.16000 0.16000 0.16045 0.20306 0.21944 Eigenvalues --- 0.22000 0.27253 0.28519 0.32214 0.34245 Eigenvalues --- 0.36194 0.37098 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37355 0.53456 Eigenvalues --- 0.53930 0.866181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is 2.23D-06 Eigenvector: D29 D14 D25 D12 D13 1 -0.31356 0.31356 -0.31139 0.31139 0.29809 D27 D28 D11 D24 D9 1 -0.29809 -0.27117 0.27117 -0.26900 0.26900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-1.77097770D-04. DIIS coeffs: -0.33804 1.33804 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.01275468 RMS(Int)= 0.00006057 Iteration 2 RMS(Cart)= 0.00008691 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 3.42D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49104 -0.00274 -0.00003 0.00074 0.00071 2.49174 R2 2.02632 0.00077 0.00001 -0.00061 -0.00060 2.02572 R3 2.03160 0.00000 0.00000 -0.00002 -0.00002 2.03158 R4 2.49104 -0.00274 -0.00003 0.00074 0.00071 2.49174 R5 2.02632 0.00077 0.00001 -0.00061 -0.00060 2.02572 R6 2.03160 0.00000 0.00000 -0.00002 -0.00002 2.03158 R7 2.86845 0.00025 0.00001 0.00014 0.00015 2.86860 R8 2.03501 -0.00032 -0.00001 0.00024 0.00023 2.03524 R9 2.91362 0.00135 0.00001 -0.00037 -0.00036 2.91326 R10 2.04964 0.00067 0.00001 -0.00065 -0.00063 2.04901 R11 2.05123 0.00056 0.00001 -0.00040 -0.00040 2.05083 R12 2.86845 0.00025 0.00001 0.00014 0.00015 2.86860 R13 2.04964 0.00067 0.00001 -0.00065 -0.00063 2.04901 R14 2.05123 0.00056 0.00001 -0.00040 -0.00040 2.05083 R15 2.03501 -0.00032 -0.00001 0.00024 0.00023 2.03524 A1 2.12407 0.00008 0.00000 0.00012 0.00013 2.12419 A2 2.13147 -0.00037 -0.00001 0.00015 0.00014 2.13161 A3 2.02764 0.00029 0.00001 -0.00027 -0.00027 2.02738 A4 2.12407 0.00008 0.00000 0.00012 0.00013 2.12419 A5 2.13147 -0.00037 -0.00001 0.00015 0.00014 2.13161 A6 2.02764 0.00029 0.00001 -0.00027 -0.00027 2.02738 A7 2.17512 0.00034 0.00000 -0.00015 -0.00015 2.17497 A8 2.07767 0.00057 0.00003 -0.00083 -0.00081 2.07686 A9 2.03034 -0.00091 -0.00002 0.00095 0.00093 2.03127 A10 1.95493 0.00204 0.00005 -0.00211 -0.00206 1.95287 A11 1.91643 -0.00092 -0.00002 0.00090 0.00088 1.91731 A12 1.91730 -0.00101 -0.00004 0.00180 0.00176 1.91905 A13 1.90287 -0.00033 0.00000 -0.00029 -0.00028 1.90259 A14 1.90170 -0.00045 0.00000 -0.00002 -0.00003 1.90168 A15 1.86850 0.00061 0.00000 -0.00021 -0.00021 1.86829 A16 1.95493 0.00204 0.00005 -0.00211 -0.00206 1.95287 A17 1.90287 -0.00033 0.00000 -0.00029 -0.00028 1.90259 A18 1.90170 -0.00045 0.00000 -0.00002 -0.00003 1.90168 A19 1.91643 -0.00092 -0.00002 0.00090 0.00088 1.91731 A20 1.91730 -0.00101 -0.00004 0.00180 0.00176 1.91905 A21 1.86850 0.00061 0.00000 -0.00021 -0.00021 1.86829 A22 2.17512 0.00034 0.00000 -0.00015 -0.00015 2.17497 A23 2.07767 0.00057 0.00003 -0.00083 -0.00081 2.07686 A24 2.03034 -0.00091 -0.00002 0.00095 0.00093 2.03127 D1 3.12460 0.00027 0.00007 -0.00313 -0.00306 3.12154 D2 -0.00546 0.00014 0.00001 0.00058 0.00058 -0.00488 D3 -0.01207 -0.00009 0.00003 -0.00311 -0.00307 -0.01514 D4 3.14106 -0.00022 -0.00002 0.00060 0.00057 -3.14156 D5 -3.12460 -0.00027 -0.00007 0.00313 0.00306 -3.12154 D6 0.00546 -0.00014 -0.00001 -0.00058 -0.00058 0.00488 D7 0.01207 0.00009 -0.00003 0.00311 0.00307 0.01514 D8 -3.14106 0.00022 0.00002 -0.00060 -0.00057 3.14156 D9 -2.95272 0.00043 -0.00030 0.02292 0.02262 -2.93010 D10 -0.83591 0.00074 -0.00028 0.02177 0.02150 -0.81442 D11 1.21454 0.00033 -0.00031 0.02312 0.02281 1.23735 D12 0.20012 0.00029 -0.00036 0.02655 0.02618 0.22631 D13 2.31693 0.00060 -0.00033 0.02540 0.02506 2.34199 D14 -1.91580 0.00020 -0.00037 0.02674 0.02638 -1.88943 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01699 -0.00005 0.00001 -0.00044 -0.00043 -1.01742 D17 1.01670 0.00024 0.00002 -0.00087 -0.00085 1.01585 D18 1.01699 0.00005 -0.00001 0.00044 0.00043 1.01742 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10790 0.00029 0.00000 -0.00042 -0.00042 -1.10832 D21 -1.01670 -0.00024 -0.00002 0.00087 0.00085 -1.01585 D22 1.10790 -0.00029 0.00000 0.00042 0.00042 1.10832 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.95272 -0.00043 0.00030 -0.02292 -0.02262 2.93010 D25 -0.20012 -0.00029 0.00036 -0.02655 -0.02618 -0.22631 D26 0.83591 -0.00074 0.00028 -0.02177 -0.02150 0.81442 D27 -2.31693 -0.00060 0.00033 -0.02540 -0.02506 -2.34199 D28 -1.21454 -0.00033 0.00031 -0.02312 -0.02281 -1.23735 D29 1.91580 -0.00020 0.00037 -0.02674 -0.02638 1.88943 Item Value Threshold Converged? Maximum Force 0.002744 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.037588 0.001800 NO RMS Displacement 0.012758 0.001200 NO Predicted change in Energy=-9.720009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679115 -1.595987 -0.092221 2 6 0 2.679365 1.596249 0.063804 3 6 0 1.852968 0.578251 -0.075437 4 6 0 0.339085 0.689914 -0.073047 5 6 0 -0.338835 -0.689652 0.044630 6 6 0 -1.852718 -0.577989 0.047020 7 1 0 -3.742820 -1.465912 -0.065376 8 1 0 3.743070 1.466174 0.036959 9 1 0 2.259809 -0.409111 -0.215203 10 1 0 0.017127 1.313325 0.753624 11 1 0 -0.016877 -1.313063 -0.782041 12 1 0 -2.259559 0.409373 0.186786 13 1 0 -2.328083 -2.602137 -0.234364 14 1 0 2.328333 2.602399 0.205947 15 1 0 -0.001583 -1.171573 0.956652 16 1 0 0.001833 1.171835 -0.985069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.239232 0.000000 3 C 5.026666 1.318574 0.000000 4 C 3.786191 2.513380 1.517997 0.000000 5 C 2.513380 3.786191 2.534955 1.541631 0.000000 6 C 1.318574 5.026666 3.883813 2.534955 1.517997 7 H 1.071965 7.116037 5.957479 4.616232 3.493107 8 H 7.116037 1.071965 2.091297 3.493107 4.616232 9 H 5.081021 2.067689 1.077004 2.217486 2.626627 10 H 4.055770 2.764671 2.144292 1.084290 2.154367 11 H 2.764671 4.055770 2.751850 2.154367 1.084290 12 H 2.067689 5.081021 4.124338 2.626627 2.217486 13 H 1.075066 6.541397 5.255599 4.239977 2.773543 14 H 6.541397 1.075066 2.098171 2.773543 4.239977 15 H 2.906792 3.955439 2.750719 2.154407 1.085252 16 H 3.955439 2.906792 2.146270 1.085252 2.154407 6 7 8 9 10 6 C 0.000000 7 H 2.091297 0.000000 8 H 5.957479 8.040283 0.000000 9 H 4.124338 6.096789 2.404234 0.000000 10 H 2.751850 4.746801 3.797318 2.989153 0.000000 11 H 2.144292 3.797318 4.746801 2.514306 3.042587 12 H 1.077004 2.404234 6.096789 4.610445 2.514306 13 H 2.098171 1.822374 7.313253 5.085124 4.669794 14 H 5.255599 7.313253 1.822374 3.041587 2.702468 15 H 2.146270 3.889477 4.671827 2.658663 2.493249 16 H 2.750719 4.671827 3.889477 2.861912 1.744508 11 12 13 14 15 11 H 0.000000 12 H 2.989153 0.000000 13 H 2.702468 3.041587 0.000000 14 H 4.669794 5.085124 6.997376 0.000000 15 H 1.744508 2.861912 2.979536 4.498325 0.000000 16 H 2.493249 2.658663 4.498325 2.979536 3.043329 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679240 -1.596118 -0.078013 2 6 0 2.679240 1.596118 0.078013 3 6 0 1.852843 0.578120 -0.061229 4 6 0 0.338960 0.689783 -0.058838 5 6 0 -0.338960 -0.689783 0.058838 6 6 0 -1.852843 -0.578120 0.061229 7 1 0 -3.742945 -1.466043 -0.051167 8 1 0 3.742945 1.466043 0.051167 9 1 0 2.259684 -0.409242 -0.200995 10 1 0 0.017002 1.313194 0.767833 11 1 0 -0.017002 -1.313194 -0.767833 12 1 0 -2.259684 0.409242 0.200995 13 1 0 -2.328208 -2.602268 -0.220156 14 1 0 2.328208 2.602268 0.220156 15 1 0 -0.001708 -1.171704 0.970860 16 1 0 0.001708 1.171704 -0.970860 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7927233 1.2799924 1.2263101 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.2661910143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.685954128 A.U. after 10 cycles Convg = 0.4923D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002592132 0.002175409 -0.000040405 2 6 -0.002592132 -0.002175409 0.000040405 3 6 0.003131508 0.004509858 -0.000471038 4 6 0.001135814 -0.001712308 0.000731031 5 6 -0.001135814 0.001712308 -0.000731031 6 6 -0.003131508 -0.004509858 0.000471038 7 1 -0.000997247 0.000299661 -0.000235534 8 1 0.000997247 -0.000299661 0.000235534 9 1 -0.000977487 0.000128565 -0.000540047 10 1 0.000508330 0.000838525 0.000720428 11 1 -0.000508330 -0.000838525 -0.000720428 12 1 0.000977487 -0.000128565 0.000540047 13 1 0.000350943 0.000145590 -0.000150521 14 1 -0.000350943 -0.000145590 0.000150521 15 1 -0.000612611 0.000454701 0.001308792 16 1 0.000612611 -0.000454701 -0.001308792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004509858 RMS 0.001484962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003197749 RMS 0.000928117 Search for a local minimum. Step number 27 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 7 9 11 12 13 10 15 14 16 18 17 19 20 22 21 24 23 25 26 27 DE= -9.99D-05 DEPred=-9.72D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 8.41D-02 DXNew= 1.4142D-01 2.5227D-01 Trust test= 1.03D+00 RLast= 8.41D-02 DXMaxT set to 1.41D-01 Eigenvalues --- -0.23257 0.00000 0.00237 0.00237 0.01243 Eigenvalues --- 0.02587 0.02681 0.02681 0.02762 0.04008 Eigenvalues --- 0.04247 0.04396 0.05190 0.05334 0.09075 Eigenvalues --- 0.10764 0.12696 0.12753 0.13924 0.14770 Eigenvalues --- 0.15999 0.16000 0.16000 0.16698 0.21431 Eigenvalues --- 0.21940 0.22000 0.28186 0.28519 0.31322 Eigenvalues --- 0.34683 0.36554 0.37089 0.37213 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37350 Eigenvalues --- 0.53930 0.588461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 2 is 1.42D-07 Eigenvector: D14 D29 D12 D25 D27 1 0.32209 -0.32209 0.31947 -0.31947 -0.29697 D13 D11 D28 D9 D24 1 0.29697 0.26288 -0.26288 0.26026 -0.26026 Use linear search instead of GDIIS. RFO step: Lambda=-2.32768055D-01 EMin=-2.32565182D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03483050 RMS(Int)= 0.00050826 Iteration 2 RMS(Cart)= 0.00070546 RMS(Int)= 0.00020410 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00020410 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49174 -0.00320 0.00000 -0.03732 -0.03732 2.45443 R2 2.02572 0.00102 0.00000 0.01536 0.01536 2.04108 R3 2.03158 0.00000 0.00000 0.00040 0.00040 2.03197 R4 2.49174 -0.00320 0.00000 -0.03732 -0.03732 2.45443 R5 2.02572 0.00102 0.00000 0.01536 0.01536 2.04108 R6 2.03158 0.00000 0.00000 0.00040 0.00040 2.03197 R7 2.86860 0.00006 0.00000 0.00274 0.00274 2.87134 R8 2.03524 -0.00042 0.00000 -0.00852 -0.00852 2.02672 R9 2.91326 0.00173 0.00000 0.02641 0.02641 2.93967 R10 2.04901 0.00088 0.00000 0.01247 0.01247 2.06148 R11 2.05083 0.00071 0.00000 0.00733 0.00733 2.05816 R12 2.86860 0.00006 0.00000 0.00274 0.00274 2.87134 R13 2.04901 0.00088 0.00000 0.01247 0.01247 2.06148 R14 2.05083 0.00071 0.00000 0.00733 0.00733 2.05816 R15 2.03524 -0.00042 0.00000 -0.00852 -0.00852 2.02672 A1 2.12419 0.00007 0.00000 -0.00270 -0.00271 2.12148 A2 2.13161 -0.00041 0.00000 -0.01156 -0.01156 2.12004 A3 2.02738 0.00035 0.00000 0.01423 0.01422 2.04160 A4 2.12419 0.00007 0.00000 -0.00270 -0.00271 2.12148 A5 2.13161 -0.00041 0.00000 -0.01156 -0.01156 2.12004 A6 2.02738 0.00035 0.00000 0.01423 0.01422 2.04160 A7 2.17497 0.00043 0.00000 -0.00813 -0.00814 2.16682 A8 2.07686 0.00069 0.00000 0.02634 0.02632 2.10318 A9 2.03127 -0.00112 0.00000 -0.01807 -0.01809 2.01318 A10 1.95287 0.00258 0.00000 0.05610 0.05625 2.00912 A11 1.91731 -0.00115 0.00000 -0.02399 -0.02439 1.89292 A12 1.91905 -0.00130 0.00000 -0.03317 -0.03335 1.88570 A13 1.90259 -0.00039 0.00000 -0.00413 -0.00395 1.89864 A14 1.90168 -0.00054 0.00000 -0.00683 -0.00640 1.89528 A15 1.86829 0.00072 0.00000 0.01033 0.00987 1.87816 A16 1.95287 0.00258 0.00000 0.05610 0.05625 2.00912 A17 1.90259 -0.00039 0.00000 -0.00413 -0.00395 1.89864 A18 1.90168 -0.00054 0.00000 -0.00683 -0.00640 1.89528 A19 1.91731 -0.00115 0.00000 -0.02399 -0.02439 1.89292 A20 1.91905 -0.00130 0.00000 -0.03317 -0.03335 1.88570 A21 1.86829 0.00072 0.00000 0.01033 0.00987 1.87816 A22 2.17497 0.00043 0.00000 -0.00813 -0.00814 2.16682 A23 2.07686 0.00069 0.00000 0.02634 0.02632 2.10318 A24 2.03127 -0.00112 0.00000 -0.01807 -0.01809 2.01318 D1 3.12154 0.00035 0.00000 0.00525 0.00533 3.12687 D2 -0.00488 0.00014 0.00000 -0.00633 -0.00641 -0.01129 D3 -0.01514 -0.00004 0.00000 0.01243 0.01251 -0.00263 D4 -3.14156 -0.00025 0.00000 0.00085 0.00077 -3.14079 D5 -3.12154 -0.00035 0.00000 -0.00525 -0.00533 -3.12687 D6 0.00488 -0.00014 0.00000 0.00633 0.00641 0.01129 D7 0.01514 0.00004 0.00000 -0.01243 -0.01251 0.00263 D8 3.14156 0.00025 0.00000 -0.00085 -0.00077 3.14079 D9 -2.93010 0.00049 0.00000 0.00894 0.00881 -2.92129 D10 -0.81442 0.00093 0.00000 0.02453 0.02410 -0.79032 D11 1.23735 0.00034 0.00000 0.00299 0.00338 1.24072 D12 0.22631 0.00028 0.00000 -0.00272 -0.00273 0.22357 D13 2.34199 0.00071 0.00000 0.01287 0.01256 2.35455 D14 -1.88943 0.00012 0.00000 -0.00866 -0.00817 -1.89759 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01742 -0.00003 0.00000 0.00358 0.00373 -1.01370 D17 1.01585 0.00031 0.00000 0.00983 0.00977 1.02562 D18 1.01742 0.00003 0.00000 -0.00358 -0.00373 1.01370 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10832 0.00034 0.00000 0.00625 0.00605 -1.10228 D21 -1.01585 -0.00031 0.00000 -0.00983 -0.00977 -1.02562 D22 1.10832 -0.00034 0.00000 -0.00625 -0.00605 1.10228 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.93010 -0.00049 0.00000 -0.00894 -0.00881 2.92129 D25 -0.22631 -0.00028 0.00000 0.00272 0.00273 -0.22357 D26 0.81442 -0.00093 0.00000 -0.02453 -0.02410 0.79032 D27 -2.34199 -0.00071 0.00000 -0.01287 -0.01256 -2.35455 D28 -1.23735 -0.00034 0.00000 -0.00299 -0.00338 -1.24072 D29 1.88943 -0.00012 0.00000 0.00866 0.00817 1.89759 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.108463 0.001800 NO RMS Displacement 0.034803 0.001200 NO Predicted change in Energy=-3.306503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683577 -1.602957 -0.092655 2 6 0 2.683827 1.603219 0.064238 3 6 0 1.889232 0.586271 -0.081998 4 6 0 0.372736 0.680407 -0.072201 5 6 0 -0.372486 -0.680145 0.043784 6 6 0 -1.888982 -0.586009 0.053581 7 1 0 -3.757370 -1.489703 -0.065415 8 1 0 3.757620 1.489965 0.036998 9 1 0 2.287142 -0.399471 -0.224206 10 1 0 0.071659 1.317908 0.760252 11 1 0 -0.071409 -1.317646 -0.788669 12 1 0 -2.286892 0.399733 0.195789 13 1 0 -2.301527 -2.597877 -0.235436 14 1 0 2.301777 2.598139 0.207019 15 1 0 -0.058979 -1.170396 0.964421 16 1 0 0.059229 1.170658 -0.992838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.254055 0.000000 3 C 5.069853 1.298826 0.000000 4 C 3.815130 2.492256 1.519447 0.000000 5 C 2.492256 3.815130 2.595187 1.555605 0.000000 6 C 1.298826 5.069853 3.958222 2.595187 1.519447 7 H 1.080092 7.146467 6.016149 4.665533 3.482061 8 H 7.146467 1.080092 2.078869 3.482061 4.665533 9 H 5.116027 2.061874 1.072493 2.203223 2.687791 10 H 4.104902 2.718320 2.132663 1.090887 2.168595 11 H 2.718320 4.104902 2.822834 2.168595 1.090887 12 H 2.061874 5.116027 4.189508 2.687791 2.203223 13 H 1.075275 6.526314 5.265435 4.233849 2.734385 14 H 6.526314 1.075275 2.073967 2.734385 4.233849 15 H 2.862348 4.003280 2.824252 2.164817 1.089131 16 H 4.003280 2.862348 2.126041 1.089131 2.164817 6 7 8 9 10 6 C 0.000000 7 H 2.078869 0.000000 8 H 6.016149 8.084799 0.000000 9 H 4.189508 6.144098 2.408423 0.000000 10 H 2.822834 4.819322 3.760187 2.971012 0.000000 11 H 2.132663 3.760187 4.819322 2.593150 3.060354 12 H 1.072493 2.408423 6.144098 4.662286 2.593150 13 H 2.073967 1.837507 7.314228 5.088124 4.685806 14 H 5.265435 7.314228 1.837507 3.028504 2.630302 15 H 2.126041 3.852352 4.743844 2.740701 2.500081 16 H 2.824252 4.743844 3.852352 2.831907 1.759307 11 12 13 14 15 11 H 0.000000 12 H 2.971012 0.000000 13 H 2.630302 3.028504 0.000000 14 H 4.685806 5.088124 6.955916 0.000000 15 H 1.759307 2.831907 2.916570 4.510952 0.000000 16 H 2.500081 2.740701 4.510952 2.916570 3.053747 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683702 -1.603088 -0.078447 2 6 0 2.683702 1.603088 0.078447 3 6 0 1.889107 0.586140 -0.067790 4 6 0 0.372611 0.680276 -0.057992 5 6 0 -0.372611 -0.680276 0.057992 6 6 0 -1.889107 -0.586140 0.067790 7 1 0 -3.757495 -1.489834 -0.051207 8 1 0 3.757495 1.489834 0.051207 9 1 0 2.287017 -0.399602 -0.209997 10 1 0 0.071534 1.317777 0.774461 11 1 0 -0.071534 -1.317777 -0.774461 12 1 0 -2.287017 0.399602 0.209997 13 1 0 -2.301652 -2.598008 -0.221227 14 1 0 2.301652 2.598008 0.221227 15 1 0 -0.059104 -1.170527 0.978629 16 1 0 0.059104 1.170527 -0.978629 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1273310 1.2617266 1.2109972 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 210.9480085288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.684012178 A.U. after 10 cycles Convg = 0.9103D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018453071 -0.016081866 -0.001653393 2 6 0.018453071 0.016081866 0.001653393 3 6 -0.018933048 -0.023559530 -0.000508821 4 6 -0.010756921 0.005485884 0.000383248 5 6 0.010756921 -0.005485884 -0.000383248 6 6 0.018933048 0.023559530 0.000508821 7 1 0.004876922 -0.002030434 -0.000409048 8 1 -0.004876922 0.002030434 0.000409048 9 1 0.003019622 -0.002226057 -0.001169503 10 1 -0.000798003 -0.001305671 -0.003752021 11 1 0.000798003 0.001305671 0.003752021 12 1 -0.003019622 0.002226057 0.001169503 13 1 -0.001916781 -0.000636952 -0.000724481 14 1 0.001916781 0.000636952 0.000724481 15 1 0.001759171 0.000746363 -0.002002906 16 1 -0.001759171 -0.000746363 0.002002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.023559530 RMS 0.008499516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024472226 RMS 0.005267898 Search for a local minimum. Step number 28 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 7 9 11 12 13 10 15 14 16 18 17 19 20 22 21 24 23 25 26 28 27 DE= 1.94D-03 DEPred=-3.31D-03 R=-5.87D-01 Trust test=-5.87D-01 RLast= 1.41D-01 DXMaxT set to 7.07D-02 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01271 0.02590 Eigenvalues --- 0.02668 0.02681 0.02682 0.03714 0.03982 Eigenvalues --- 0.04664 0.05256 0.06670 0.09595 0.10753 Eigenvalues --- 0.13019 0.13025 0.13670 0.14442 0.15607 Eigenvalues --- 0.16000 0.16000 0.16000 0.20574 0.22000 Eigenvalues --- 0.22035 0.24924 0.28519 0.29824 0.33223 Eigenvalues --- 0.35174 0.37077 0.37209 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37897 Eigenvalues --- 0.53930 0.735191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.60710567D-03 EMin= 6.68546313D-08 Quartic linear search produced a step of -0.83213. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.071 Iteration 1 RMS(Cart)= 0.03059014 RMS(Int)= 0.00038292 Iteration 2 RMS(Cart)= 0.00057085 RMS(Int)= 0.00002268 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002268 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45443 0.02447 0.03105 -0.00039 0.03066 2.48509 R2 2.04108 -0.00507 -0.01278 0.00014 -0.01264 2.02844 R3 2.03197 0.00000 -0.00033 -0.00002 -0.00035 2.03163 R4 2.45443 0.02447 0.03105 -0.00039 0.03066 2.48509 R5 2.04108 -0.00507 -0.01278 0.00014 -0.01264 2.02844 R6 2.03197 0.00000 -0.00033 -0.00002 -0.00035 2.03163 R7 2.87134 0.00001 -0.00228 -0.00043 -0.00271 2.86863 R8 2.02672 0.00332 0.00709 0.00002 0.00712 2.03384 R9 2.93967 -0.00971 -0.02197 0.00073 -0.02125 2.91842 R10 2.06148 -0.00341 -0.01037 0.00004 -0.01033 2.05114 R11 2.05816 -0.00152 -0.00610 0.00012 -0.00598 2.05218 R12 2.87134 0.00001 -0.00228 -0.00043 -0.00271 2.86863 R13 2.06148 -0.00341 -0.01037 0.00004 -0.01033 2.05114 R14 2.05816 -0.00152 -0.00610 0.00012 -0.00598 2.05218 R15 2.02672 0.00332 0.00709 0.00002 0.00712 2.03384 A1 2.12148 0.00070 0.00225 0.00009 0.00234 2.12383 A2 2.12004 0.00174 0.00962 0.00033 0.00995 2.12999 A3 2.04160 -0.00243 -0.01183 -0.00040 -0.01224 2.02936 A4 2.12148 0.00070 0.00225 0.00009 0.00234 2.12383 A5 2.12004 0.00174 0.00962 0.00033 0.00995 2.12999 A6 2.04160 -0.00243 -0.01183 -0.00040 -0.01224 2.02936 A7 2.16682 0.00048 0.00678 0.00059 0.00737 2.17419 A8 2.10318 -0.00219 -0.02190 -0.00053 -0.02244 2.08074 A9 2.01318 0.00171 0.01505 -0.00007 0.01497 2.02815 A10 2.00912 -0.01236 -0.04681 -0.00030 -0.04713 1.96199 A11 1.89292 0.00476 0.02029 0.00002 0.02035 1.91327 A12 1.88570 0.00514 0.02775 0.00067 0.02844 1.91414 A13 1.89864 0.00277 0.00329 -0.00046 0.00280 1.90144 A14 1.89528 0.00243 0.00532 -0.00031 0.00497 1.90025 A15 1.87816 -0.00229 -0.00821 0.00044 -0.00772 1.87044 A16 2.00912 -0.01236 -0.04681 -0.00030 -0.04713 1.96199 A17 1.89864 0.00277 0.00329 -0.00046 0.00280 1.90144 A18 1.89528 0.00243 0.00532 -0.00031 0.00497 1.90025 A19 1.89292 0.00476 0.02029 0.00002 0.02035 1.91327 A20 1.88570 0.00514 0.02775 0.00067 0.02844 1.91414 A21 1.87816 -0.00229 -0.00821 0.00044 -0.00772 1.87044 A22 2.16682 0.00048 0.00678 0.00059 0.00737 2.17419 A23 2.10318 -0.00219 -0.02190 -0.00053 -0.02244 2.08074 A24 2.01318 0.00171 0.01505 -0.00007 0.01497 2.02815 D1 3.12687 -0.00006 -0.00443 -0.00172 -0.00615 3.12072 D2 -0.01129 0.00018 0.00534 0.00132 0.00665 -0.00464 D3 -0.00263 -0.00067 -0.01041 -0.00345 -0.01386 -0.01649 D4 -3.14079 -0.00043 -0.00064 -0.00042 -0.00106 3.14133 D5 -3.12687 0.00006 0.00443 0.00172 0.00615 -3.12072 D6 0.01129 -0.00018 -0.00534 -0.00132 -0.00665 0.00464 D7 0.00263 0.00067 0.01041 0.00345 0.01386 0.01649 D8 3.14079 0.00043 0.00064 0.00042 0.00106 -3.14133 D9 -2.92129 0.00036 -0.00733 0.01906 0.01173 -2.90957 D10 -0.79032 -0.00091 -0.02006 0.01827 -0.00175 -0.79206 D11 1.24072 0.00165 -0.00281 0.01915 0.01629 1.25702 D12 0.22357 0.00060 0.00227 0.02195 0.02424 0.24781 D13 2.35455 -0.00068 -0.01045 0.02117 0.01076 2.36532 D14 -1.89759 0.00188 0.00680 0.02205 0.02880 -1.86879 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01370 -0.00024 -0.00310 -0.00053 -0.00365 -1.01734 D17 1.02562 -0.00011 -0.00813 -0.00043 -0.00856 1.01706 D18 1.01370 0.00024 0.00310 0.00053 0.00365 1.01734 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10228 0.00013 -0.00503 0.00010 -0.00492 -1.10719 D21 -1.02562 0.00011 0.00813 0.00043 0.00856 -1.01706 D22 1.10228 -0.00013 0.00503 -0.00010 0.00492 1.10719 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.92129 -0.00036 0.00733 -0.01906 -0.01173 2.90957 D25 -0.22357 -0.00060 -0.00227 -0.02195 -0.02424 -0.24781 D26 0.79032 0.00091 0.02006 -0.01827 0.00175 0.79206 D27 -2.35455 0.00068 0.01045 -0.02117 -0.01076 -2.36532 D28 -1.24072 -0.00165 0.00281 -0.01915 -0.01629 -1.25702 D29 1.89759 -0.00188 -0.00680 -0.02205 -0.02880 1.86879 Item Value Threshold Converged? Maximum Force 0.024472 0.000450 NO RMS Force 0.005268 0.000300 NO Maximum Displacement 0.092617 0.001800 NO RMS Displacement 0.030595 0.001200 NO Predicted change in Energy=-1.964929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679189 -1.596085 -0.096031 2 6 0 2.679439 1.596347 0.067614 3 6 0 1.858501 0.580038 -0.082509 4 6 0 0.344346 0.688191 -0.080146 5 6 0 -0.344096 -0.687929 0.051729 6 6 0 -1.858251 -0.579776 0.054091 7 1 0 -3.744687 -1.469120 -0.067952 8 1 0 3.744937 1.469382 0.039535 9 1 0 2.264345 -0.405307 -0.233237 10 1 0 0.025464 1.321906 0.741348 11 1 0 -0.025214 -1.321644 -0.769765 12 1 0 -2.264095 0.405569 0.204820 13 1 0 -2.323293 -2.598896 -0.249423 14 1 0 2.323543 2.599158 0.221006 15 1 0 -0.009968 -1.161359 0.970175 16 1 0 0.010218 1.161621 -0.998592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.239655 0.000000 3 C 5.032526 1.315051 0.000000 4 C 3.789450 2.509829 1.518015 0.000000 5 C 2.509829 3.789450 2.545033 1.544361 0.000000 6 C 1.315051 5.032526 3.895904 2.545033 1.518015 7 H 1.073403 7.119330 5.966152 4.623238 3.491218 8 H 7.119330 1.073403 2.089131 3.491218 4.623238 9 H 5.086777 2.066261 1.076259 2.214853 2.639136 10 H 4.065836 2.751876 2.142226 1.085418 2.156754 11 H 2.751876 4.065836 2.763530 2.156754 1.085418 12 H 2.066261 5.086777 4.136277 2.639136 2.214853 13 H 1.075091 6.536658 5.255557 4.236731 2.767618 14 H 6.536658 1.075091 2.094094 2.767618 4.236731 15 H 2.906978 3.956320 2.762568 2.156281 1.085965 16 H 3.956320 2.906978 2.143268 1.085965 2.156281 6 7 8 9 10 6 C 0.000000 7 H 2.089131 0.000000 8 H 5.966152 8.046167 0.000000 9 H 4.136277 6.104709 2.404374 0.000000 10 H 2.763530 4.760129 3.787977 2.990931 0.000000 11 H 2.142226 3.787977 4.760129 2.523810 3.045389 12 H 1.076259 2.404374 6.104709 4.621275 2.523810 13 H 2.094094 1.824743 7.311483 5.085126 4.676642 14 H 5.255557 7.311483 1.824743 3.039186 2.680167 15 H 2.143268 3.888515 4.678269 2.681849 2.494038 16 H 2.762568 4.678269 3.888515 2.849934 1.747374 11 12 13 14 15 11 H 0.000000 12 H 2.990931 0.000000 13 H 2.680167 3.039186 0.000000 14 H 4.676642 5.085126 6.988143 0.000000 15 H 1.747374 2.849934 2.984192 4.488654 0.000000 16 H 2.494038 2.681849 4.488654 2.984192 3.045109 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679314 -1.596216 -0.081822 2 6 0 2.679314 1.596216 0.081822 3 6 0 1.858376 0.579907 -0.068300 4 6 0 0.344221 0.688060 -0.065937 5 6 0 -0.344221 -0.688060 0.065937 6 6 0 -1.858376 -0.579907 0.068300 7 1 0 -3.744812 -1.469251 -0.053743 8 1 0 3.744812 1.469251 0.053743 9 1 0 2.264220 -0.405438 -0.219028 10 1 0 0.025339 1.321775 0.755557 11 1 0 -0.025339 -1.321775 -0.755557 12 1 0 -2.264220 0.405438 0.219028 13 1 0 -2.323418 -2.599027 -0.235214 14 1 0 2.323418 2.599027 0.235214 15 1 0 -0.010093 -1.161490 0.984383 16 1 0 0.010093 1.161490 -0.984383 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8021119 1.2774006 1.2245357 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.2220553258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.686155065 A.U. after 10 cycles Convg = 0.7242D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001081157 -0.000929882 -0.000563791 2 6 0.001081157 0.000929882 0.000563791 3 6 -0.000679859 -0.000212922 -0.000777705 4 6 -0.001035952 -0.000736094 0.000915973 5 6 0.001035952 0.000736094 -0.000915973 6 6 0.000679859 0.000212922 0.000777705 7 1 0.000056790 -0.000088949 -0.000242059 8 1 -0.000056790 0.000088949 0.000242059 9 1 -0.000366210 -0.000295983 -0.000649150 10 1 0.000321935 0.000554684 -0.000137392 11 1 -0.000321935 -0.000554684 0.000137392 12 1 0.000366210 0.000295983 0.000649150 13 1 0.000005457 0.000031179 -0.000181738 14 1 -0.000005457 -0.000031179 0.000181738 15 1 -0.000298263 0.000534814 0.000724721 16 1 0.000298263 -0.000534814 -0.000724721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081157 RMS 0.000577174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001512093 RMS 0.000402219 Search for a local minimum. Step number 29 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 7 11 12 13 14 16 18 17 19 20 22 21 24 23 25 26 28 27 29 DE= -2.01D-04 DEPred=-1.96D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 7.72D-02 DXNew= 1.1892D-01 2.3172D-01 Trust test= 1.02D+00 RLast= 7.72D-02 DXMaxT set to 1.19D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.00666 0.00001 0.00237 0.00237 0.01248 Eigenvalues --- 0.02264 0.02668 0.02681 0.02681 0.03961 Eigenvalues --- 0.04051 0.04408 0.05323 0.05993 0.09157 Eigenvalues --- 0.09367 0.12749 0.12756 0.13724 0.15375 Eigenvalues --- 0.15999 0.16000 0.16000 0.16895 0.21109 Eigenvalues --- 0.21958 0.22000 0.28519 0.30075 0.32497 Eigenvalues --- 0.35234 0.36973 0.37187 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37278 0.38014 Eigenvalues --- 0.53930 0.597831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.99454116D-03 EMin=-6.66484999D-03 Quartic linear search produced a step of 0.77740. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02700901 RMS(Int)= 0.00030162 Iteration 2 RMS(Cart)= 0.00041286 RMS(Int)= 0.00002126 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002126 ClnCor: largest displacement from symmetrization is 7.17D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48509 0.00151 -0.00518 0.01242 0.00725 2.49233 R2 2.02844 -0.00007 0.00211 -0.00223 -0.00012 2.02832 R3 2.03163 0.00000 0.00004 0.00035 0.00038 2.03201 R4 2.48509 0.00151 -0.00518 0.01242 0.00725 2.49233 R5 2.02844 -0.00007 0.00211 -0.00223 -0.00012 2.02832 R6 2.03163 0.00000 0.00004 0.00035 0.00038 2.03201 R7 2.86863 -0.00006 0.00003 -0.01153 -0.01151 2.85713 R8 2.03384 0.00022 -0.00109 0.00139 0.00029 2.03413 R9 2.91842 -0.00038 0.00401 -0.00703 -0.00302 2.91540 R10 2.05114 0.00013 0.00166 0.00452 0.00618 2.05733 R11 2.05218 0.00029 0.00105 0.00568 0.00673 2.05891 R12 2.86863 -0.00006 0.00003 -0.01153 -0.01151 2.85713 R13 2.05114 0.00013 0.00166 0.00452 0.00618 2.05733 R14 2.05218 0.00029 0.00105 0.00568 0.00673 2.05891 R15 2.03384 0.00022 -0.00109 0.00139 0.00029 2.03413 A1 2.12383 0.00016 -0.00029 -0.00255 -0.00286 2.12097 A2 2.12999 -0.00009 -0.00126 -0.00378 -0.00506 2.12493 A3 2.02936 -0.00007 0.00154 0.00629 0.00782 2.03718 A4 2.12383 0.00016 -0.00029 -0.00255 -0.00286 2.12097 A5 2.12999 -0.00009 -0.00126 -0.00378 -0.00506 2.12493 A6 2.02936 -0.00007 0.00154 0.00629 0.00782 2.03718 A7 2.17419 0.00035 -0.00061 -0.00694 -0.00755 2.16664 A8 2.08074 0.00033 0.00302 -0.00121 0.00181 2.08255 A9 2.02815 -0.00067 -0.00242 0.00818 0.00575 2.03390 A10 1.96199 0.00001 0.00709 0.00878 0.01588 1.97787 A11 1.91327 -0.00016 -0.00314 -0.00191 -0.00511 1.90815 A12 1.91414 -0.00027 -0.00382 -0.00595 -0.00977 1.90438 A13 1.90144 0.00023 -0.00089 0.00158 0.00069 1.90213 A14 1.90025 0.00005 -0.00111 -0.00265 -0.00371 1.89653 A15 1.87044 0.00015 0.00167 -0.00022 0.00141 1.87184 A16 1.96199 0.00001 0.00709 0.00878 0.01588 1.97787 A17 1.90144 0.00023 -0.00089 0.00158 0.00069 1.90213 A18 1.90025 0.00005 -0.00111 -0.00265 -0.00371 1.89653 A19 1.91327 -0.00016 -0.00314 -0.00191 -0.00511 1.90815 A20 1.91414 -0.00027 -0.00382 -0.00595 -0.00977 1.90438 A21 1.87044 0.00015 0.00167 -0.00022 0.00141 1.87184 A22 2.17419 0.00035 -0.00061 -0.00694 -0.00755 2.16664 A23 2.08074 0.00033 0.00302 -0.00121 0.00181 2.08255 A24 2.02815 -0.00067 -0.00242 0.00818 0.00575 2.03390 D1 3.12072 0.00029 -0.00064 -0.00455 -0.00519 3.11553 D2 -0.00464 0.00010 0.00018 -0.00641 -0.00623 -0.01087 D3 -0.01649 -0.00006 -0.00105 0.00758 0.00653 -0.00995 D4 3.14133 -0.00026 -0.00023 0.00573 0.00550 -3.13635 D5 -3.12072 -0.00029 0.00064 0.00455 0.00519 -3.11553 D6 0.00464 -0.00010 -0.00018 0.00641 0.00623 0.01087 D7 0.01649 0.00006 0.00105 -0.00758 -0.00653 0.00995 D8 -3.14133 0.00026 0.00023 -0.00573 -0.00550 3.13635 D9 -2.90957 0.00052 0.01597 0.03017 0.04613 -2.86344 D10 -0.79206 0.00070 0.01738 0.03672 0.05407 -0.73800 D11 1.25702 0.00063 0.01529 0.03184 0.04716 1.30418 D12 0.24781 0.00032 0.01672 0.02844 0.04515 0.29296 D13 2.36532 0.00050 0.01813 0.03499 0.05309 2.41840 D14 -1.86879 0.00043 0.01604 0.03010 0.04618 -1.82261 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01734 -0.00004 0.00006 0.00447 0.00456 -1.01278 D17 1.01706 0.00030 0.00094 0.00361 0.00456 1.02162 D18 1.01734 0.00004 -0.00006 -0.00447 -0.00456 1.01278 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.10719 0.00034 0.00088 -0.00086 0.00000 -1.10719 D21 -1.01706 -0.00030 -0.00094 -0.00361 -0.00456 -1.02162 D22 1.10719 -0.00034 -0.00088 0.00086 0.00000 1.10719 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.90957 -0.00052 -0.01597 -0.03017 -0.04613 2.86344 D25 -0.24781 -0.00032 -0.01672 -0.02844 -0.04515 -0.29296 D26 0.79206 -0.00070 -0.01738 -0.03672 -0.05407 0.73800 D27 -2.36532 -0.00050 -0.01813 -0.03499 -0.05309 -2.41840 D28 -1.25702 -0.00063 -0.01529 -0.03184 -0.04716 -1.30418 D29 1.86879 -0.00043 -0.01604 -0.03010 -0.04618 1.82261 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.078298 0.001800 NO RMS Displacement 0.027026 0.001200 NO Predicted change in Energy=-3.622404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676731 -1.595777 -0.107673 2 6 0 2.676981 1.596039 0.079255 3 6 0 1.862235 0.574383 -0.099261 4 6 0 0.354071 0.680845 -0.094091 5 6 0 -0.353821 -0.680583 0.065674 6 6 0 -1.861985 -0.574121 0.070843 7 1 0 -3.742809 -1.476214 -0.072395 8 1 0 3.743059 1.476476 0.043978 9 1 0 2.274613 -0.404313 -0.274670 10 1 0 0.042075 1.339318 0.714808 11 1 0 -0.041825 -1.339056 -0.743225 12 1 0 -2.274363 0.404575 0.246253 13 1 0 -2.307225 -2.590617 -0.280928 14 1 0 2.307475 2.590879 0.252511 15 1 0 -0.025212 -1.137039 0.998803 16 1 0 0.025462 1.137301 -1.027221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.235772 0.000000 3 C 5.031091 1.318885 0.000000 4 C 3.790640 2.502706 1.511926 0.000000 5 C 2.502706 3.790640 2.552067 1.542764 0.000000 6 C 1.318885 5.031091 3.901002 2.552067 1.511926 7 H 1.073342 7.118668 5.968433 4.630097 3.483868 8 H 7.118668 1.073342 2.090882 3.483868 4.630097 9 H 5.095417 2.070886 1.076415 2.213291 2.664737 10 H 4.084502 2.722602 2.135606 1.088690 2.158265 11 H 2.722602 4.084502 2.775137 2.158265 1.088690 12 H 2.070886 5.095417 4.154475 2.664737 2.213291 13 H 1.075295 6.519212 5.237807 4.221358 2.753934 14 H 6.519212 1.075295 2.094812 2.753934 4.221358 15 H 2.909515 3.951852 2.774377 2.154757 1.089526 16 H 3.951852 2.909515 2.133476 1.089526 2.154757 6 7 8 9 10 6 C 0.000000 7 H 2.090882 0.000000 8 H 5.968433 8.047990 0.000000 9 H 4.154475 6.115493 2.407330 0.000000 10 H 2.775137 4.782495 3.763789 3.000590 0.000000 11 H 2.135606 3.763789 4.782495 2.541490 3.050670 12 H 1.076415 2.407330 6.115493 4.649607 2.541490 13 H 2.094812 1.829285 7.297448 5.076732 4.685626 14 H 5.237807 7.297448 1.829285 3.041410 2.629099 15 H 2.133476 3.883688 4.684231 2.729069 2.493497 16 H 2.774377 4.684231 3.883688 2.828707 1.753781 11 12 13 14 15 11 H 0.000000 12 H 3.000590 0.000000 13 H 2.629099 3.041410 0.000000 14 H 4.685626 5.076732 6.959017 0.000000 15 H 1.753781 2.828707 2.993022 4.460466 0.000000 16 H 2.493497 2.729069 4.460466 2.993022 3.046304 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676856 -1.595908 -0.093464 2 6 0 2.676856 1.595908 0.093464 3 6 0 1.862110 0.574252 -0.085052 4 6 0 0.353946 0.680714 -0.079882 5 6 0 -0.353946 -0.680714 0.079882 6 6 0 -1.862110 -0.574252 0.085052 7 1 0 -3.742934 -1.476345 -0.058187 8 1 0 3.742934 1.476345 0.058187 9 1 0 2.274488 -0.404444 -0.260462 10 1 0 0.041950 1.339187 0.729016 11 1 0 -0.041950 -1.339187 -0.729016 12 1 0 -2.274488 0.404444 0.260462 13 1 0 -2.307350 -2.590748 -0.266720 14 1 0 2.307350 2.590748 0.266720 15 1 0 -0.025337 -1.137170 1.013012 16 1 0 0.025337 1.137170 -1.013012 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7204694 1.2773293 1.2255947 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.2110266266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.686285406 A.U. after 11 cycles Convg = 0.1544D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001945848 0.003568371 0.001142398 2 6 -0.001945848 -0.003568371 -0.001142398 3 6 0.004546463 0.002196750 0.001067882 4 6 -0.006336971 0.003822470 -0.000749757 5 6 0.006336971 -0.003822470 0.000749757 6 6 -0.004546463 -0.002196750 -0.001067882 7 1 0.000094473 -0.000626680 -0.000513770 8 1 -0.000094473 0.000626680 0.000513770 9 1 -0.000368148 -0.000122770 -0.000739648 10 1 0.000308178 -0.000663785 -0.002169304 11 1 -0.000308178 0.000663785 0.002169304 12 1 0.000368148 0.000122770 0.000739648 13 1 -0.000707059 0.000156335 -0.000651427 14 1 0.000707059 -0.000156335 0.000651427 15 1 -0.000084712 0.001077831 -0.001485319 16 1 0.000084712 -0.001077831 0.001485319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006336971 RMS 0.002147870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003624089 RMS 0.001266552 Search for a local minimum. Step number 30 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 7 19 20 22 21 24 23 25 26 28 27 29 30 DE= -1.30D-04 DEPred=-3.62D-04 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.75D-01 DXMaxT set to 1.19D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.00428 0.00002 0.00237 0.00237 0.01245 Eigenvalues --- 0.02240 0.02681 0.02682 0.02715 0.03874 Eigenvalues --- 0.03880 0.04457 0.05300 0.09163 0.09306 Eigenvalues --- 0.12393 0.12844 0.12966 0.13746 0.15577 Eigenvalues --- 0.15999 0.16000 0.16000 0.19903 0.21981 Eigenvalues --- 0.22000 0.23820 0.28519 0.29343 0.31585 Eigenvalues --- 0.34549 0.36343 0.37110 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37281 Eigenvalues --- 0.53930 0.698011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.21615553D-03 EMin=-4.28285408D-03 Quartic linear search produced a step of -0.16518. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size scaled by 0.229 Iteration 1 RMS(Cart)= 0.01634351 RMS(Int)= 0.00013224 Iteration 2 RMS(Cart)= 0.00017827 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002413 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49233 -0.00322 -0.00120 -0.00129 -0.00249 2.48985 R2 2.02832 -0.00018 0.00002 0.00078 0.00080 2.02913 R3 2.03201 -0.00028 -0.00006 -0.00064 -0.00071 2.03131 R4 2.49233 -0.00322 -0.00120 -0.00129 -0.00249 2.48985 R5 2.02832 -0.00018 0.00002 0.00078 0.00080 2.02913 R6 2.03201 -0.00028 -0.00006 -0.00064 -0.00071 2.03131 R7 2.85713 0.00291 0.00190 0.00048 0.00238 2.85951 R8 2.03413 0.00009 -0.00005 -0.00065 -0.00070 2.03343 R9 2.91540 -0.00038 0.00050 0.00227 0.00276 2.91817 R10 2.05733 -0.00210 -0.00102 -0.00182 -0.00284 2.05448 R11 2.05891 -0.00175 -0.00111 -0.00183 -0.00294 2.05597 R12 2.85713 0.00291 0.00190 0.00048 0.00238 2.85951 R13 2.05733 -0.00210 -0.00102 -0.00182 -0.00284 2.05448 R14 2.05891 -0.00175 -0.00111 -0.00183 -0.00294 2.05597 R15 2.03413 0.00009 -0.00005 -0.00065 -0.00070 2.03343 A1 2.12097 0.00050 0.00047 -0.00018 0.00021 2.12118 A2 2.12493 0.00042 0.00084 0.00232 0.00308 2.12800 A3 2.03718 -0.00090 -0.00129 -0.00184 -0.00321 2.03397 A4 2.12097 0.00050 0.00047 -0.00018 0.00021 2.12118 A5 2.12493 0.00042 0.00084 0.00232 0.00308 2.12800 A6 2.03718 -0.00090 -0.00129 -0.00184 -0.00321 2.03397 A7 2.16664 0.00165 0.00125 0.00320 0.00445 2.17109 A8 2.08255 -0.00037 -0.00030 -0.00088 -0.00118 2.08137 A9 2.03390 -0.00128 -0.00095 -0.00229 -0.00324 2.03066 A10 1.97787 -0.00362 -0.00262 -0.00305 -0.00567 1.97220 A11 1.90815 0.00126 0.00084 0.00196 0.00281 1.91096 A12 1.90438 0.00132 0.00161 0.00145 0.00306 1.90744 A13 1.90213 0.00093 -0.00011 0.00155 0.00144 1.90357 A14 1.89653 0.00093 0.00061 0.00002 0.00063 1.89717 A15 1.87184 -0.00068 -0.00023 -0.00192 -0.00216 1.86969 A16 1.97787 -0.00362 -0.00262 -0.00305 -0.00567 1.97220 A17 1.90213 0.00093 -0.00011 0.00155 0.00144 1.90357 A18 1.89653 0.00093 0.00061 0.00002 0.00063 1.89717 A19 1.90815 0.00126 0.00084 0.00196 0.00281 1.91096 A20 1.90438 0.00132 0.00161 0.00145 0.00306 1.90744 A21 1.87184 -0.00068 -0.00023 -0.00192 -0.00216 1.86969 A22 2.16664 0.00165 0.00125 0.00320 0.00445 2.17109 A23 2.08255 -0.00037 -0.00030 -0.00088 -0.00118 2.08137 A24 2.03390 -0.00128 -0.00095 -0.00229 -0.00324 2.03066 D1 3.11553 0.00040 0.00086 0.01193 0.01279 3.12832 D2 -0.01087 0.00029 0.00103 0.00944 0.01047 -0.00040 D3 -0.00995 -0.00053 -0.00108 -0.01103 -0.01211 -0.02207 D4 -3.13635 -0.00064 -0.00091 -0.01352 -0.01443 3.13240 D5 -3.11553 -0.00040 -0.00086 -0.01193 -0.01279 -3.12832 D6 0.01087 -0.00029 -0.00103 -0.00944 -0.01047 0.00040 D7 0.00995 0.00053 0.00108 0.01103 0.01211 0.02207 D8 3.13635 0.00064 0.00091 0.01352 0.01443 -3.13240 D9 -2.86344 0.00069 -0.00762 0.03326 0.02565 -2.83779 D10 -0.73800 0.00033 -0.00893 0.03460 0.02567 -0.71232 D11 1.30418 0.00097 -0.00779 0.03423 0.02644 1.33062 D12 0.29296 0.00057 -0.00746 0.03083 0.02337 0.31633 D13 2.41840 0.00021 -0.00877 0.03217 0.02340 2.44180 D14 -1.82261 0.00086 -0.00763 0.03179 0.02416 -1.79844 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01278 -0.00016 -0.00075 0.00157 0.00081 -1.01197 D17 1.02162 0.00004 -0.00075 0.00014 -0.00061 1.02101 D18 1.01278 0.00016 0.00075 -0.00157 -0.00081 1.01197 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10719 0.00021 0.00000 -0.00143 -0.00142 -1.10862 D21 -1.02162 -0.00004 0.00075 -0.00014 0.00061 -1.02101 D22 1.10719 -0.00021 0.00000 0.00143 0.00142 1.10862 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.86344 -0.00069 0.00762 -0.03326 -0.02565 2.83779 D25 -0.29296 -0.00057 0.00746 -0.03083 -0.02337 -0.31633 D26 0.73800 -0.00033 0.00893 -0.03460 -0.02567 0.71232 D27 -2.41840 -0.00021 0.00877 -0.03217 -0.02340 -2.44180 D28 -1.30418 -0.00097 0.00779 -0.03423 -0.02644 -1.33062 D29 1.82261 -0.00086 0.00763 -0.03179 -0.02416 1.79844 Item Value Threshold Converged? Maximum Force 0.003624 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.041527 0.001800 NO RMS Displacement 0.016356 0.001200 NO Predicted change in Energy=-3.646164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675629 -1.594472 -0.107029 2 6 0 2.675880 1.594734 0.078612 3 6 0 1.858869 0.578569 -0.110840 4 6 0 0.349291 0.682823 -0.104618 5 6 0 -0.349041 -0.682561 0.076201 6 6 0 -1.858619 -0.578307 0.082423 7 1 0 -3.741867 -1.470191 -0.081187 8 1 0 3.742117 1.470453 0.052770 9 1 0 2.269330 -0.398838 -0.295425 10 1 0 0.035115 1.350867 0.693493 11 1 0 -0.034865 -1.350605 -0.721910 12 1 0 -2.269080 0.399100 0.267007 13 1 0 -2.312415 -2.587026 -0.302904 14 1 0 2.312665 2.587288 0.274486 15 1 0 -0.015399 -1.123626 1.013123 16 1 0 0.015649 1.123888 -1.041540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.232507 0.000000 3 C 5.028300 1.317569 0.000000 4 C 3.786320 2.505628 1.513187 0.000000 5 C 2.505628 3.786320 2.549568 1.544226 0.000000 6 C 1.317569 5.028300 3.898132 2.549568 1.513187 7 H 1.073767 7.113844 5.963769 4.623158 3.486603 8 H 7.113844 1.073767 2.090179 3.486603 4.623158 9 H 5.090939 2.068699 1.076046 2.212001 2.659787 10 H 4.082155 2.722349 2.137633 1.087185 2.159503 11 H 2.722349 4.082155 2.771525 2.159503 1.087185 12 H 2.068699 5.090939 4.149089 2.659787 2.212001 13 H 1.074921 6.520410 5.239990 4.220889 2.761439 14 H 6.520410 1.074921 2.095080 2.761439 4.220889 15 H 2.924596 3.937737 2.770134 2.155366 1.087970 16 H 3.937737 2.924596 2.135658 1.087970 2.155366 6 7 8 9 10 6 C 0.000000 7 H 2.090179 0.000000 8 H 5.963769 8.042098 0.000000 9 H 4.149089 6.109679 2.405118 0.000000 10 H 2.771525 4.777456 3.763866 3.005186 0.000000 11 H 2.137633 3.763866 4.777456 2.529242 3.050609 12 H 1.076046 2.405118 6.109679 4.642219 2.529242 13 H 2.095080 1.827516 7.297054 5.077460 4.691557 14 H 5.239990 7.297054 1.827516 3.040334 2.625174 15 H 2.135658 3.899254 4.665882 2.730861 2.495562 16 H 2.770134 4.665882 3.899254 2.820365 1.749925 11 12 13 14 15 11 H 0.000000 12 H 3.005186 0.000000 13 H 2.625174 3.040334 0.000000 14 H 4.691557 5.077460 6.964070 0.000000 15 H 1.749925 2.820365 3.024855 4.442561 0.000000 16 H 2.495562 2.730861 4.442561 3.024855 3.045312 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675755 -1.594603 -0.092820 2 6 0 2.675755 1.594603 0.092820 3 6 0 1.858744 0.578438 -0.096632 4 6 0 0.349166 0.682692 -0.090409 5 6 0 -0.349166 -0.682692 0.090409 6 6 0 -1.858744 -0.578438 0.096632 7 1 0 -3.741992 -1.470322 -0.066978 8 1 0 3.741992 1.470322 0.066978 9 1 0 2.269205 -0.398969 -0.281216 10 1 0 0.034990 1.350736 0.707702 11 1 0 -0.034990 -1.350736 -0.707702 12 1 0 -2.269205 0.398969 0.281216 13 1 0 -2.312540 -2.587157 -0.288695 14 1 0 2.312540 2.587157 0.288695 15 1 0 -0.015524 -1.123757 1.027332 16 1 0 0.015524 1.123757 -1.027332 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6323072 1.2785083 1.2272094 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.2475094769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.686600063 A.U. after 10 cycles Convg = 0.6638D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534818 0.002502269 -0.001088020 2 6 -0.000534818 -0.002502269 0.001088020 3 6 0.002806395 0.001424405 0.000592678 4 6 -0.004705541 0.002039359 -0.000644655 5 6 0.004705541 -0.002039359 0.000644655 6 6 -0.002806395 -0.001424405 -0.000592678 7 1 0.000359875 -0.000600830 0.000218409 8 1 -0.000359875 0.000600830 -0.000218409 9 1 -0.000243675 -0.000358220 -0.001044668 10 1 0.000298252 -0.000277957 -0.001174323 11 1 -0.000298252 0.000277957 0.001174323 12 1 0.000243675 0.000358220 0.001044668 13 1 -0.000286634 -0.000115299 0.000081095 14 1 0.000286634 0.000115299 -0.000081095 15 1 -0.000064055 0.000901189 -0.000366411 16 1 0.000064055 -0.000901189 0.000366411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705541 RMS 0.001430602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002374126 RMS 0.000805745 Search for a local minimum. Step number 31 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 24 23 25 26 28 27 29 30 31 DE= -3.15D-04 DEPred=-3.65D-04 R= 8.63D-01 SS= 1.41D+00 RLast= 9.45D-02 DXNew= 2.0000D-01 2.8355D-01 Trust test= 8.63D-01 RLast= 9.45D-02 DXMaxT set to 2.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00052 0.00237 0.00237 0.01246 Eigenvalues --- 0.02681 0.02682 0.02712 0.02817 0.03901 Eigenvalues --- 0.04329 0.05260 0.05306 0.08797 0.09257 Eigenvalues --- 0.10973 0.12813 0.12891 0.13910 0.15705 Eigenvalues --- 0.15999 0.16000 0.16000 0.19527 0.21969 Eigenvalues --- 0.22000 0.23689 0.27154 0.28519 0.32153 Eigenvalues --- 0.34840 0.37064 0.37162 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.38772 Eigenvalues --- 0.53930 0.582951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.79923182D-03 EMin= 6.17139586D-05 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.04849362 RMS(Int)= 0.00116679 Iteration 2 RMS(Cart)= 0.00153754 RMS(Int)= 0.00018480 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00018480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018480 ClnCor: largest displacement from symmetrization is 1.00D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48985 -0.00164 -0.00497 -0.02317 -0.02814 2.46170 R2 2.02913 -0.00042 0.00161 -0.00594 -0.00433 2.02480 R3 2.03131 -0.00001 -0.00141 0.00515 0.00373 2.03504 R4 2.48985 -0.00164 -0.00497 -0.02317 -0.02814 2.46170 R5 2.02913 -0.00042 0.00161 -0.00594 -0.00433 2.02480 R6 2.03131 -0.00001 -0.00141 0.00515 0.00373 2.03504 R7 2.85951 0.00200 0.00476 0.03331 0.03807 2.89758 R8 2.03343 0.00041 -0.00140 0.00644 0.00505 2.03848 R9 2.91817 -0.00083 0.00553 -0.01261 -0.00709 2.91108 R10 2.05448 -0.00112 -0.00569 0.00198 -0.00371 2.05077 R11 2.05597 -0.00070 -0.00588 0.00499 -0.00089 2.05507 R12 2.85951 0.00200 0.00476 0.03331 0.03807 2.89758 R13 2.05448 -0.00112 -0.00569 0.00198 -0.00371 2.05077 R14 2.05597 -0.00070 -0.00588 0.00499 -0.00089 2.05507 R15 2.03343 0.00041 -0.00140 0.00644 0.00505 2.03848 A1 2.12118 0.00048 0.00042 0.02404 0.02427 2.14545 A2 2.12800 0.00007 0.00615 -0.01248 -0.00651 2.12150 A3 2.03397 -0.00055 -0.00642 -0.01129 -0.01789 2.01608 A4 2.12118 0.00048 0.00042 0.02404 0.02427 2.14545 A5 2.12800 0.00007 0.00615 -0.01248 -0.00651 2.12150 A6 2.03397 -0.00055 -0.00642 -0.01129 -0.01789 2.01608 A7 2.17109 0.00091 0.00890 0.01144 0.02014 2.19123 A8 2.08137 0.00000 -0.00237 0.02431 0.02174 2.10310 A9 2.03066 -0.00091 -0.00648 -0.03540 -0.04206 1.98860 A10 1.97220 -0.00237 -0.01134 0.00770 -0.00370 1.96850 A11 1.91096 0.00076 0.00562 -0.00678 -0.00117 1.90979 A12 1.90744 0.00081 0.00613 -0.02649 -0.02042 1.88702 A13 1.90357 0.00056 0.00289 0.01435 0.01721 1.92078 A14 1.89717 0.00063 0.00127 -0.00126 -0.00015 1.89702 A15 1.86969 -0.00028 -0.00431 0.01296 0.00856 1.87824 A16 1.97220 -0.00237 -0.01134 0.00770 -0.00370 1.96850 A17 1.90357 0.00056 0.00289 0.01435 0.01721 1.92078 A18 1.89717 0.00063 0.00127 -0.00126 -0.00015 1.89702 A19 1.91096 0.00076 0.00562 -0.00678 -0.00117 1.90979 A20 1.90744 0.00081 0.00613 -0.02649 -0.02042 1.88702 A21 1.86969 -0.00028 -0.00431 0.01296 0.00856 1.87824 A22 2.17109 0.00091 0.00890 0.01144 0.02014 2.19123 A23 2.08137 0.00000 -0.00237 0.02431 0.02174 2.10310 A24 2.03066 -0.00091 -0.00648 -0.03540 -0.04206 1.98860 D1 3.12832 -0.00029 0.02558 0.00440 0.03034 -3.12453 D2 -0.00040 -0.00028 0.02094 -0.02845 -0.00786 -0.00826 D3 -0.02207 0.00008 -0.02423 0.04280 0.01893 -0.00314 D4 3.13240 0.00009 -0.02887 0.00995 -0.01927 3.11313 D5 -3.12832 0.00029 -0.02558 -0.00440 -0.03034 3.12453 D6 0.00040 0.00028 -0.02094 0.02845 0.00786 0.00826 D7 0.02207 -0.00008 0.02423 -0.04280 -0.01893 0.00314 D8 -3.13240 -0.00009 0.02887 -0.00995 0.01927 -3.11313 D9 -2.83779 0.00068 0.05129 0.04131 0.09241 -2.74538 D10 -0.71232 0.00033 0.05134 0.06005 0.11112 -0.60120 D11 1.33062 0.00090 0.05287 0.05653 0.10911 1.43972 D12 0.31633 0.00069 0.04675 0.00894 0.05600 0.37233 D13 2.44180 0.00034 0.04680 0.02768 0.07471 2.51651 D14 -1.79844 0.00090 0.04833 0.02416 0.07270 -1.72575 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01197 -0.00022 0.00163 0.00680 0.00841 -1.00356 D17 1.02101 0.00009 -0.00122 0.02945 0.02826 1.04927 D18 1.01197 0.00022 -0.00163 -0.00680 -0.00841 1.00356 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10862 0.00032 -0.00285 0.02266 0.01985 -1.08876 D21 -1.02101 -0.00009 0.00122 -0.02945 -0.02826 -1.04927 D22 1.10862 -0.00032 0.00285 -0.02266 -0.01985 1.08876 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.83779 -0.00068 -0.05129 -0.04131 -0.09241 2.74538 D25 -0.31633 -0.00069 -0.04675 -0.00894 -0.05600 -0.37233 D26 0.71232 -0.00033 -0.05134 -0.06005 -0.11112 0.60120 D27 -2.44180 -0.00034 -0.04680 -0.02768 -0.07471 -2.51651 D28 -1.33062 -0.00090 -0.05287 -0.05653 -0.10911 -1.43972 D29 1.79844 -0.00090 -0.04833 -0.02416 -0.07270 1.72575 Item Value Threshold Converged? Maximum Force 0.002374 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.133948 0.001800 NO RMS Displacement 0.048540 0.001200 NO Predicted change in Energy=-8.776291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682421 -1.584957 -0.117937 2 6 0 2.682671 1.585219 0.089519 3 6 0 1.866129 0.599011 -0.150527 4 6 0 0.335288 0.683919 -0.129823 5 6 0 -0.335038 -0.683657 0.101406 6 6 0 -1.865879 -0.598749 0.122110 7 1 0 -3.748138 -1.474571 -0.106836 8 1 0 3.748388 1.474833 0.078419 9 1 0 2.246935 -0.386917 -0.366307 10 1 0 0.023116 1.385706 0.636823 11 1 0 -0.022866 -1.385444 -0.665241 12 1 0 -2.246685 0.387179 0.337889 13 1 0 -2.320620 -2.569793 -0.360639 14 1 0 2.320870 2.570055 0.332222 15 1 0 -0.005075 -1.075785 1.060579 16 1 0 0.005325 1.076047 -1.088996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.235163 0.000000 3 C 5.045798 1.302678 0.000000 4 C 3.775514 2.524017 1.533334 0.000000 5 C 2.524017 3.775514 2.560047 1.540477 0.000000 6 C 1.302678 5.045798 3.928974 2.560047 1.533334 7 H 1.071476 7.124337 5.985119 4.618872 3.509724 8 H 7.124337 1.071476 2.088631 3.509724 4.618872 9 H 5.078931 2.070498 1.078716 2.203863 2.640719 10 H 4.088329 2.722605 2.153023 1.085220 2.167305 11 H 2.722605 4.088329 2.787704 2.167305 1.085220 12 H 2.070498 5.078931 4.147127 2.640719 2.203863 13 H 1.076897 6.519179 5.254934 4.206396 2.777324 14 H 6.519179 1.076897 2.079628 2.777324 4.206396 15 H 2.969232 3.904853 2.788032 2.151619 1.087498 16 H 3.904853 2.969232 2.137961 1.087498 2.151619 6 7 8 9 10 6 C 0.000000 7 H 2.088631 0.000000 8 H 5.985119 8.057991 0.000000 9 H 4.147127 6.098460 2.432747 0.000000 10 H 2.787704 4.791302 3.767945 3.015599 0.000000 11 H 2.153023 3.767945 4.791302 2.497682 3.062150 12 H 1.078716 2.432747 6.098460 4.613864 2.497682 13 H 2.079628 1.817067 7.306479 5.062365 4.704679 14 H 5.254934 7.306479 1.817067 3.039259 2.602910 15 H 2.137961 3.941118 4.643143 2.753560 2.497860 16 H 2.788032 4.643143 3.941118 2.772609 1.753471 11 12 13 14 15 11 H 0.000000 12 H 3.015599 0.000000 13 H 2.602910 3.039259 0.000000 14 H 4.704679 5.062365 6.959995 0.000000 15 H 1.753471 2.772609 3.100592 4.385508 0.000000 16 H 2.497860 2.753560 4.385508 3.100592 3.041573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682546 -1.585088 -0.103728 2 6 0 2.682546 1.585088 0.103728 3 6 0 1.866004 0.598880 -0.136318 4 6 0 0.335163 0.683788 -0.115615 5 6 0 -0.335163 -0.683788 0.115615 6 6 0 -1.866004 -0.598880 0.136318 7 1 0 -3.748263 -1.474702 -0.092628 8 1 0 3.748263 1.474702 0.092628 9 1 0 2.246810 -0.387048 -0.352098 10 1 0 0.022991 1.385575 0.651032 11 1 0 -0.022991 -1.385575 -0.651032 12 1 0 -2.246810 0.387048 0.352098 13 1 0 -2.320745 -2.569924 -0.346430 14 1 0 2.320745 2.569924 0.346430 15 1 0 -0.005200 -1.075916 1.074788 16 1 0 0.005200 1.075916 -1.074788 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3992937 1.2724849 1.2242694 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.0152560001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.686100946 A.U. after 11 cycles Convg = 0.2839D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006903438 -0.016641673 -0.005739356 2 6 0.006903438 0.016641673 0.005739356 3 6 -0.018707396 -0.021254709 0.000317268 4 6 0.007186808 0.004843761 -0.006141179 5 6 -0.007186808 -0.004843761 0.006141179 6 6 0.018707396 0.021254709 -0.000317268 7 1 -0.001064636 0.001764329 0.001632091 8 1 0.001064636 -0.001764329 -0.001632091 9 1 0.002315868 0.002457404 -0.001736645 10 1 -0.000543450 -0.000420729 -0.000378888 11 1 0.000543450 0.000420729 0.000378888 12 1 -0.002315868 -0.002457404 0.001736645 13 1 -0.000398506 0.000600917 0.000393804 14 1 0.000398506 -0.000600917 -0.000393804 15 1 0.001384940 -0.000003593 -0.000680882 16 1 -0.001384940 0.000003593 0.000680882 ------------------------------------------------------------------- Cartesian Forces: Max 0.021254709 RMS 0.007351870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016736750 RMS 0.003542353 Search for a local minimum. Step number 32 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 24 23 25 26 28 27 29 30 32 31 DE= 4.99D-04 DEPred=-8.78D-04 R=-5.69D-01 Trust test=-5.69D-01 RLast= 3.36D-01 DXMaxT set to 1.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.00731 0.01285 Eigenvalues --- 0.02681 0.02683 0.02710 0.03229 0.03929 Eigenvalues --- 0.04421 0.05292 0.06089 0.07553 0.09251 Eigenvalues --- 0.12696 0.12786 0.13846 0.14132 0.15729 Eigenvalues --- 0.15997 0.16000 0.16000 0.17514 0.19982 Eigenvalues --- 0.21983 0.22001 0.28519 0.29577 0.32946 Eigenvalues --- 0.33809 0.36318 0.37119 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37260 Eigenvalues --- 0.53930 0.582711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.21593833D-03 EMin= 4.56814117D-06 Quartic linear search produced a step of -0.65837. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.01739475 RMS(Int)= 0.00025878 Iteration 2 RMS(Cart)= 0.00031800 RMS(Int)= 0.00003746 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003746 ClnCor: largest displacement from symmetrization is 9.58D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46170 0.01674 0.01853 0.00062 0.01915 2.48085 R2 2.02480 0.00126 0.00285 0.00027 0.00312 2.02792 R3 2.03504 -0.00077 -0.00246 -0.00026 -0.00272 2.03232 R4 2.46170 0.01674 0.01853 0.00062 0.01915 2.48085 R5 2.02480 0.00126 0.00285 0.00027 0.00312 2.02792 R6 2.03504 -0.00077 -0.00246 -0.00026 -0.00272 2.03232 R7 2.89758 -0.00779 -0.02507 -0.00087 -0.02593 2.87165 R8 2.03848 -0.00108 -0.00332 -0.00017 -0.00349 2.03499 R9 2.91108 -0.00076 0.00466 0.00086 0.00552 2.91660 R10 2.05077 -0.00038 0.00244 -0.00040 0.00204 2.05281 R11 2.05507 -0.00018 0.00059 -0.00023 0.00036 2.05543 R12 2.89758 -0.00779 -0.02507 -0.00087 -0.02593 2.87165 R13 2.05077 -0.00038 0.00244 -0.00040 0.00204 2.05281 R14 2.05507 -0.00018 0.00059 -0.00023 0.00036 2.05543 R15 2.03848 -0.00108 -0.00332 -0.00017 -0.00349 2.03499 A1 2.14545 -0.00275 -0.01598 -0.00048 -0.01645 2.12900 A2 2.12150 0.00154 0.00429 0.00052 0.00482 2.12631 A3 2.01608 0.00123 0.01178 -0.00012 0.01167 2.02775 A4 2.14545 -0.00275 -0.01598 -0.00048 -0.01645 2.12900 A5 2.12150 0.00154 0.00429 0.00052 0.00482 2.12631 A6 2.01608 0.00123 0.01178 -0.00012 0.01167 2.02775 A7 2.19123 -0.00356 -0.01326 0.00060 -0.01262 2.17861 A8 2.10310 -0.00115 -0.01431 -0.00031 -0.01458 2.08852 A9 1.98860 0.00473 0.02769 -0.00028 0.02745 2.01605 A10 1.96850 -0.00362 0.00243 -0.00109 0.00136 1.96986 A11 1.90979 0.00142 0.00077 0.00034 0.00111 1.91090 A12 1.88702 0.00212 0.01345 0.00040 0.01386 1.90088 A13 1.92078 -0.00012 -0.01133 0.00041 -0.01092 1.90986 A14 1.89702 0.00105 0.00010 -0.00015 0.00000 1.89702 A15 1.87824 -0.00071 -0.00563 0.00014 -0.00548 1.87276 A16 1.96850 -0.00362 0.00243 -0.00109 0.00136 1.96986 A17 1.92078 -0.00012 -0.01133 0.00041 -0.01092 1.90986 A18 1.89702 0.00105 0.00010 -0.00015 0.00000 1.89702 A19 1.90979 0.00142 0.00077 0.00034 0.00111 1.91090 A20 1.88702 0.00212 0.01345 0.00040 0.01386 1.90088 A21 1.87824 -0.00071 -0.00563 0.00014 -0.00548 1.87276 A22 2.19123 -0.00356 -0.01326 0.00060 -0.01262 2.17861 A23 2.10310 -0.00115 -0.01431 -0.00031 -0.01458 2.08852 A24 1.98860 0.00473 0.02769 -0.00028 0.02745 2.01605 D1 -3.12453 -0.00161 -0.01997 0.00085 -0.01920 3.13946 D2 -0.00826 -0.00042 0.00518 0.00162 0.00687 -0.00140 D3 -0.00314 -0.00040 -0.01246 -0.00393 -0.01646 -0.01960 D4 3.11313 0.00080 0.01269 -0.00316 0.00960 3.12273 D5 3.12453 0.00161 0.01997 -0.00085 0.01920 -3.13946 D6 0.00826 0.00042 -0.00518 -0.00162 -0.00687 0.00140 D7 0.00314 0.00040 0.01246 0.00393 0.01646 0.01960 D8 -3.11313 -0.00080 -0.01269 0.00316 -0.00960 -3.12273 D9 -2.74538 0.00089 -0.06084 0.02820 -0.03260 -2.77798 D10 -0.60120 -0.00072 -0.07316 0.02822 -0.04488 -0.64609 D11 1.43972 0.00040 -0.07183 0.02880 -0.04297 1.39675 D12 0.37233 0.00195 -0.03687 0.02892 -0.00801 0.36432 D13 2.51651 0.00034 -0.04919 0.02894 -0.02030 2.49622 D14 -1.72575 0.00146 -0.04786 0.02951 -0.01838 -1.74413 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00356 -0.00078 -0.00554 -0.00003 -0.00556 -1.00912 D17 1.04927 -0.00109 -0.01861 0.00029 -0.01832 1.03094 D18 1.00356 0.00078 0.00554 0.00003 0.00556 1.00912 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08876 -0.00031 -0.01307 0.00031 -0.01277 -1.10153 D21 -1.04927 0.00109 0.01861 -0.00029 0.01832 -1.03094 D22 1.08876 0.00031 0.01307 -0.00031 0.01277 1.10153 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 2.74538 -0.00089 0.06084 -0.02820 0.03260 2.77798 D25 -0.37233 -0.00195 0.03687 -0.02892 0.00801 -0.36432 D26 0.60120 0.00072 0.07316 -0.02822 0.04488 0.64609 D27 -2.51651 -0.00034 0.04919 -0.02894 0.02030 -2.49622 D28 -1.43972 -0.00040 0.07183 -0.02880 0.04297 -1.39675 D29 1.72575 -0.00146 0.04786 -0.02951 0.01838 1.74413 Item Value Threshold Converged? Maximum Force 0.016737 0.000450 NO RMS Force 0.003542 0.000300 NO Maximum Displacement 0.043147 0.001800 NO RMS Displacement 0.017525 0.001200 NO Predicted change in Energy=-4.262066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676255 -1.589458 -0.115391 2 6 0 2.676505 1.589720 0.086974 3 6 0 1.859742 0.586098 -0.134640 4 6 0 0.343241 0.682649 -0.123568 5 6 0 -0.342991 -0.682387 0.095151 6 6 0 -1.859492 -0.585836 0.106222 7 1 0 -3.742494 -1.469862 -0.094473 8 1 0 3.742744 1.470124 0.066056 9 1 0 2.260740 -0.391265 -0.343474 10 1 0 0.029778 1.373358 0.654067 11 1 0 -0.029528 -1.373096 -0.682484 12 1 0 -2.260490 0.391527 0.315057 13 1 0 -2.313806 -2.575845 -0.344034 14 1 0 2.314056 2.576107 0.315617 15 1 0 -0.008871 -1.092167 1.045683 16 1 0 0.009121 1.092429 -1.074100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.228979 0.000000 3 C 5.030774 1.312811 0.000000 4 C 3.778876 2.512216 1.519612 0.000000 5 C 2.512216 3.778876 2.552233 1.543399 0.000000 6 C 1.312811 5.030774 3.906936 2.552233 1.519612 7 H 1.073129 7.113194 5.967717 4.618159 3.494667 8 H 7.113194 1.073129 2.089851 3.494667 4.618159 9 H 5.085431 2.069408 1.076871 2.208722 2.656418 10 H 4.085702 2.715432 2.142569 1.086303 2.162738 11 H 2.715432 4.085702 2.776314 2.162738 1.086303 12 H 2.069408 5.085431 4.149264 2.656418 2.208722 13 H 1.075456 6.514669 5.240252 4.210260 2.768064 14 H 6.514669 1.075456 2.090279 2.768064 4.210260 15 H 2.951327 3.914446 2.775149 2.154322 1.087689 16 H 3.914446 2.951327 2.136295 1.087689 2.154322 6 7 8 9 10 6 C 0.000000 7 H 2.089851 0.000000 8 H 5.967717 8.043512 0.000000 9 H 4.149264 6.104440 2.414296 0.000000 10 H 2.776314 4.782704 3.760484 3.014328 0.000000 11 H 2.142569 3.760484 4.782704 2.514805 3.054979 12 H 1.076871 2.414296 6.104440 4.635509 2.514805 13 H 2.090279 1.823905 7.295193 5.069404 4.699447 14 H 5.240252 7.295193 1.823905 3.040155 2.603666 15 H 2.136295 3.922060 4.647540 2.751755 2.496732 16 H 2.775149 4.647540 3.922060 2.793734 1.750973 11 12 13 14 15 11 H 0.000000 12 H 3.014328 0.000000 13 H 2.603666 3.040155 0.000000 14 H 4.699447 5.069404 6.956641 0.000000 15 H 1.750973 2.793734 3.073327 4.402865 0.000000 16 H 2.496732 2.751755 4.402865 3.073327 3.044054 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676380 -1.589589 -0.101183 2 6 0 2.676380 1.589589 0.101183 3 6 0 1.859617 0.585967 -0.120431 4 6 0 0.343116 0.682518 -0.109360 5 6 0 -0.343116 -0.682518 0.109360 6 6 0 -1.859617 -0.585967 0.120431 7 1 0 -3.742619 -1.469993 -0.080264 8 1 0 3.742619 1.469993 0.080264 9 1 0 2.260615 -0.391396 -0.329266 10 1 0 0.029653 1.373227 0.668275 11 1 0 -0.029653 -1.373227 -0.668275 12 1 0 -2.260615 0.391396 0.329266 13 1 0 -2.313931 -2.575976 -0.329825 14 1 0 2.313931 2.575976 0.329825 15 1 0 -0.008996 -1.092298 1.059891 16 1 0 0.008996 1.092298 -1.059891 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4486407 1.2777807 1.2281150 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1929581618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.687033355 A.U. after 10 cycles Convg = 0.9645D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001748495 -0.003411548 -0.002835697 2 6 0.001748495 0.003411548 0.002835697 3 6 -0.004206323 -0.005683065 0.000678285 4 6 -0.000356117 0.002649237 -0.002502934 5 6 0.000356117 -0.002649237 0.002502934 6 6 0.004206323 0.005683065 -0.000678285 7 1 -0.000018223 0.000167372 0.000798860 8 1 0.000018223 -0.000167372 -0.000798860 9 1 0.000615465 0.000577425 -0.001397953 10 1 -0.000011923 -0.000260700 -0.000835116 11 1 0.000011923 0.000260700 0.000835116 12 1 -0.000615465 -0.000577425 0.001397953 13 1 -0.000248646 0.000057561 0.000329143 14 1 0.000248646 -0.000057561 -0.000329143 15 1 0.000437320 0.000596434 -0.000366524 16 1 -0.000437320 -0.000596434 0.000366524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683065 RMS 0.001953105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003978244 RMS 0.001034602 Search for a local minimum. Step number 33 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 28 27 29 30 32 31 33 DE= -4.33D-04 DEPred=-4.26D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.6818D-01 6.2488D-01 Trust test= 1.02D+00 RLast= 2.08D-01 DXMaxT set to 1.68D-01 Use linear search instead of GDIIS. Linear search step of 0.178 exceeds DXMaxT= 0.168 but not scaled. Quartic linear search produced a step of 0.85527. Iteration 1 RMS(Cart)= 0.02727887 RMS(Int)= 0.00030329 Iteration 2 RMS(Cart)= 0.00042267 RMS(Int)= 0.00003135 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003135 ClnCor: largest displacement from symmetrization is 2.59D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48085 0.00398 -0.00769 0.00000 -0.00769 2.47316 R2 2.02792 0.00005 -0.00103 0.00000 -0.00103 2.02689 R3 2.03232 -0.00021 0.00086 0.00000 0.00086 2.03318 R4 2.48085 0.00398 -0.00769 0.00000 -0.00769 2.47316 R5 2.02792 0.00005 -0.00103 0.00000 -0.00103 2.02689 R6 2.03232 -0.00021 0.00086 0.00000 0.00086 2.03318 R7 2.87165 -0.00146 0.01038 0.00000 0.01038 2.88203 R8 2.03499 -0.00002 0.00133 0.00000 0.00133 2.03632 R9 2.91660 -0.00089 -0.00134 0.00000 -0.00134 2.91526 R10 2.05281 -0.00076 -0.00143 0.00000 -0.00143 2.05139 R11 2.05543 -0.00041 -0.00045 0.00000 -0.00045 2.05498 R12 2.87165 -0.00146 0.01038 0.00000 0.01038 2.88203 R13 2.05281 -0.00076 -0.00143 0.00000 -0.00143 2.05139 R14 2.05543 -0.00041 -0.00045 0.00000 -0.00045 2.05498 R15 2.03499 -0.00002 0.00133 0.00000 0.00133 2.03632 A1 2.12900 -0.00057 0.00669 0.00000 0.00667 2.13567 A2 2.12631 0.00049 -0.00145 0.00000 -0.00146 2.12485 A3 2.02775 0.00010 -0.00532 0.00000 -0.00534 2.02241 A4 2.12900 -0.00057 0.00669 0.00000 0.00667 2.13567 A5 2.12631 0.00049 -0.00145 0.00000 -0.00146 2.12485 A6 2.02775 0.00010 -0.00532 0.00000 -0.00534 2.02241 A7 2.17861 -0.00071 0.00643 0.00000 0.00640 2.18501 A8 2.08852 -0.00032 0.00612 0.00000 0.00609 2.09461 A9 2.01605 0.00103 -0.01250 0.00000 -0.01253 2.00353 A10 1.96986 -0.00259 -0.00200 0.00000 -0.00201 1.96784 A11 1.91090 0.00092 -0.00006 0.00000 -0.00005 1.91085 A12 1.90088 0.00118 -0.00561 0.00000 -0.00563 1.89526 A13 1.90986 0.00026 0.00538 0.00000 0.00538 1.91524 A14 1.89702 0.00072 -0.00013 0.00000 -0.00017 1.89685 A15 1.87276 -0.00039 0.00263 0.00000 0.00262 1.87538 A16 1.96986 -0.00259 -0.00200 0.00000 -0.00201 1.96784 A17 1.90986 0.00026 0.00538 0.00000 0.00538 1.91524 A18 1.89702 0.00072 -0.00013 0.00000 -0.00017 1.89685 A19 1.91090 0.00092 -0.00006 0.00000 -0.00005 1.91085 A20 1.90088 0.00118 -0.00561 0.00000 -0.00563 1.89526 A21 1.87276 -0.00039 0.00263 0.00000 0.00262 1.87538 A22 2.17861 -0.00071 0.00643 0.00000 0.00640 2.18501 A23 2.08852 -0.00032 0.00612 0.00000 0.00609 2.09461 A24 2.01605 0.00103 -0.01250 0.00000 -0.01253 2.00353 D1 3.13946 -0.00084 0.00953 0.00000 0.00959 -3.13414 D2 -0.00140 -0.00044 -0.00085 0.00000 -0.00091 -0.00231 D3 -0.01960 0.00006 0.00211 0.00000 0.00217 -0.01743 D4 3.12273 0.00047 -0.00827 0.00000 -0.00833 3.11440 D5 -3.13946 0.00084 -0.00953 0.00000 -0.00959 3.13414 D6 0.00140 0.00044 0.00085 0.00000 0.00091 0.00231 D7 0.01960 -0.00006 -0.00211 0.00000 -0.00217 0.01743 D8 -3.12273 -0.00047 0.00827 0.00000 0.00833 -3.11440 D9 -2.77798 0.00078 0.05115 0.00000 0.05112 -2.72686 D10 -0.64609 0.00001 0.05665 0.00000 0.05661 -0.58948 D11 1.39675 0.00074 0.05657 0.00000 0.05651 1.45326 D12 0.36432 0.00117 0.04104 0.00000 0.04110 0.40542 D13 2.49622 0.00041 0.04654 0.00000 0.04658 2.54280 D14 -1.74413 0.00113 0.04645 0.00000 0.04648 -1.69765 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00912 -0.00040 0.00244 0.00000 0.00243 -1.00668 D17 1.03094 -0.00031 0.00850 0.00000 0.00850 1.03945 D18 1.00912 0.00040 -0.00244 0.00000 -0.00243 1.00668 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10153 0.00009 0.00606 0.00000 0.00607 -1.09547 D21 -1.03094 0.00031 -0.00850 0.00000 -0.00850 -1.03945 D22 1.10153 -0.00009 -0.00606 0.00000 -0.00607 1.09547 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.77798 -0.00078 -0.05115 0.00000 -0.05112 2.72686 D25 -0.36432 -0.00117 -0.04104 0.00000 -0.04110 -0.40542 D26 0.64609 -0.00001 -0.05665 0.00000 -0.05661 0.58948 D27 -2.49622 -0.00041 -0.04654 0.00000 -0.04658 -2.54280 D28 -1.39675 -0.00074 -0.05657 0.00000 -0.05651 -1.45326 D29 1.74413 -0.00113 -0.04645 0.00000 -0.04648 1.69765 Item Value Threshold Converged? Maximum Force 0.003978 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.077073 0.001800 NO RMS Displacement 0.027296 0.001200 NO Predicted change in Energy=-1.213067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676316 -1.584695 -0.122368 2 6 0 2.676566 1.584957 0.093951 3 6 0 1.860203 0.592697 -0.154590 4 6 0 0.337798 0.682201 -0.139631 5 6 0 -0.337548 -0.681939 0.111214 6 6 0 -1.859953 -0.592435 0.126173 7 1 0 -3.742509 -1.468963 -0.105766 8 1 0 3.742759 1.469225 0.077349 9 1 0 2.253207 -0.384017 -0.384259 10 1 0 0.024259 1.391628 0.619857 11 1 0 -0.024009 -1.391366 -0.648275 12 1 0 -2.252957 0.384279 0.355842 13 1 0 -2.314341 -2.564890 -0.378850 14 1 0 2.314591 2.565152 0.350433 15 1 0 -0.003301 -1.064525 1.072697 16 1 0 0.003551 1.064787 -1.101114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.224696 0.000000 3 C 5.032105 1.308741 0.000000 4 C 3.771472 2.517810 1.525107 0.000000 5 C 2.517810 3.771472 2.554497 1.542690 0.000000 6 C 1.308741 5.032105 3.914450 2.554497 1.525107 7 H 1.072584 7.111318 5.970193 4.612760 3.501463 8 H 7.111318 1.072584 2.089525 3.501463 4.612760 9 H 5.080395 2.069970 1.077576 2.205778 2.654480 10 H 4.086870 2.710846 2.146800 1.085548 2.165480 11 H 2.710846 4.086870 2.780375 2.165480 1.085548 12 H 2.069970 5.080395 4.149947 2.654480 2.205778 13 H 1.075914 6.507990 5.239033 4.199365 2.773694 14 H 6.507990 1.075914 2.086168 2.773694 4.199365 15 H 2.973847 3.893506 2.779436 2.153402 1.087448 16 H 3.893506 2.973847 2.136804 1.087448 2.153402 6 7 8 9 10 6 C 0.000000 7 H 2.089525 0.000000 8 H 5.970193 8.043364 0.000000 9 H 4.149947 6.099449 2.422055 0.000000 10 H 2.780375 4.785190 3.758667 3.021485 0.000000 11 H 2.146800 3.758667 4.785190 2.504031 3.058683 12 H 1.077576 2.422055 6.099449 4.630717 2.504031 13 H 2.086168 1.820795 7.291821 5.061495 4.703243 14 H 5.239033 7.291821 1.820795 3.039924 2.587541 15 H 2.136804 3.941322 4.630720 2.770856 2.497701 16 H 2.779436 4.630720 3.941322 2.770174 1.751855 11 12 13 14 15 11 H 0.000000 12 H 3.021485 0.000000 13 H 2.587541 3.039924 0.000000 14 H 4.703243 5.061495 6.948107 0.000000 15 H 1.751855 2.770174 3.114320 4.366789 0.000000 16 H 2.497701 2.770856 4.366789 3.114320 3.042938 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676441 -1.584826 -0.108159 2 6 0 2.676441 1.584826 0.108159 3 6 0 1.860078 0.592566 -0.140382 4 6 0 0.337673 0.682070 -0.125422 5 6 0 -0.337673 -0.682070 0.125422 6 6 0 -1.860078 -0.592566 0.140382 7 1 0 -3.742634 -1.469094 -0.091557 8 1 0 3.742634 1.469094 0.091557 9 1 0 2.253082 -0.384148 -0.370051 10 1 0 0.024134 1.391497 0.634066 11 1 0 -0.024134 -1.391497 -0.634066 12 1 0 -2.253082 0.384148 0.370051 13 1 0 -2.314466 -2.565021 -0.364641 14 1 0 2.314466 2.565021 0.364641 15 1 0 -0.003426 -1.064656 1.086906 16 1 0 0.003426 1.064656 -1.086906 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2671153 1.2774898 1.2293791 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.1554447720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.687151801 A.U. after 11 cycles Convg = 0.1346D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003817722 -0.008467364 -0.004648159 2 6 0.003817722 0.008467364 0.004648159 3 6 -0.010243148 -0.011807218 0.000360818 4 6 0.003255685 0.003147888 -0.004035450 5 6 -0.003255685 -0.003147888 0.004035450 6 6 0.010243148 0.011807218 -0.000360818 7 1 -0.000358230 0.000793561 0.001311464 8 1 0.000358230 -0.000793561 -0.001311464 9 1 0.001354020 0.001368078 -0.001650837 10 1 -0.000293844 -0.000231117 -0.000520145 11 1 0.000293844 0.000231117 0.000520145 12 1 -0.001354020 -0.001368078 0.001650837 13 1 -0.000215862 0.000182834 0.000569289 14 1 0.000215862 -0.000182834 -0.000569289 15 1 0.000851635 0.000329640 -0.000369442 16 1 -0.000851635 -0.000329640 0.000369442 ------------------------------------------------------------------- Cartesian Forces: Max 0.011807218 RMS 0.004081595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008944568 RMS 0.001998056 Search for a local minimum. Step number 34 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 30 32 31 33 34 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.00487 0.01271 Eigenvalues --- 0.02681 0.02683 0.02716 0.03406 0.03932 Eigenvalues --- 0.04419 0.05221 0.05300 0.08326 0.09233 Eigenvalues --- 0.12578 0.12783 0.13056 0.14312 0.15727 Eigenvalues --- 0.16000 0.16000 0.16000 0.18741 0.21976 Eigenvalues --- 0.22000 0.23645 0.28519 0.30174 0.33740 Eigenvalues --- 0.35836 0.35927 0.37087 0.37156 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37724 Eigenvalues --- 0.49637 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.51024300D-03 EMin= 6.76095470D-07 Quartic linear search produced a step of -0.00027. Maximum step size ( 0.168) exceeded in Quadratic search. -- Step size scaled by 0.197 Iteration 1 RMS(Cart)= 0.02615038 RMS(Int)= 0.00025181 Iteration 2 RMS(Cart)= 0.00036160 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000121 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47316 0.00894 0.00000 0.00314 0.00314 2.47630 R2 2.02689 0.00046 0.00000 0.00035 0.00035 2.02724 R3 2.03318 -0.00037 0.00000 -0.00039 -0.00039 2.03280 R4 2.47316 0.00894 0.00000 0.00314 0.00314 2.47630 R5 2.02689 0.00046 0.00000 0.00035 0.00035 2.02724 R6 2.03318 -0.00037 0.00000 -0.00039 -0.00039 2.03280 R7 2.88203 -0.00433 0.00000 -0.00386 -0.00386 2.87817 R8 2.03632 -0.00039 0.00000 -0.00012 -0.00012 2.03621 R9 2.91526 -0.00092 0.00000 0.00028 0.00028 2.91554 R10 2.05139 -0.00043 0.00000 0.00056 0.00056 2.05195 R11 2.05498 -0.00018 0.00000 0.00103 0.00103 2.05600 R12 2.88203 -0.00433 0.00000 -0.00386 -0.00386 2.87817 R13 2.05139 -0.00043 0.00000 0.00056 0.00056 2.05195 R14 2.05498 -0.00018 0.00000 0.00103 0.00103 2.05600 R15 2.03632 -0.00039 0.00000 -0.00012 -0.00012 2.03621 A1 2.13567 -0.00146 0.00000 -0.00128 -0.00128 2.13439 A2 2.12485 0.00084 0.00000 -0.00006 -0.00006 2.12479 A3 2.02241 0.00064 0.00000 0.00123 0.00123 2.02364 A4 2.13567 -0.00146 0.00000 -0.00128 -0.00128 2.13439 A5 2.12485 0.00084 0.00000 -0.00006 -0.00006 2.12479 A6 2.02241 0.00064 0.00000 0.00123 0.00123 2.02364 A7 2.18501 -0.00205 0.00000 -0.00028 -0.00029 2.18472 A8 2.09461 -0.00060 0.00000 -0.00002 -0.00003 2.09459 A9 2.00353 0.00265 0.00000 0.00030 0.00030 2.00383 A10 1.96784 -0.00279 0.00000 0.00101 0.00101 1.96885 A11 1.91085 0.00107 0.00000 -0.00040 -0.00040 1.91045 A12 1.89526 0.00149 0.00000 -0.00173 -0.00173 1.89353 A13 1.91524 0.00001 0.00000 0.00135 0.00135 1.91659 A14 1.89685 0.00082 0.00000 -0.00081 -0.00081 1.89604 A15 1.87538 -0.00048 0.00000 0.00052 0.00052 1.87590 A16 1.96784 -0.00279 0.00000 0.00101 0.00101 1.96885 A17 1.91524 0.00001 0.00000 0.00135 0.00135 1.91659 A18 1.89685 0.00082 0.00000 -0.00081 -0.00081 1.89604 A19 1.91085 0.00107 0.00000 -0.00040 -0.00040 1.91045 A20 1.89526 0.00149 0.00000 -0.00173 -0.00173 1.89353 A21 1.87538 -0.00048 0.00000 0.00052 0.00052 1.87590 A22 2.18501 -0.00205 0.00000 -0.00028 -0.00029 2.18472 A23 2.09461 -0.00060 0.00000 -0.00002 -0.00003 2.09459 A24 2.00353 0.00265 0.00000 0.00030 0.00030 2.00383 D1 -3.13414 -0.00130 0.00000 0.00203 0.00203 -3.13211 D2 -0.00231 -0.00055 0.00000 0.00076 0.00076 -0.00155 D3 -0.01743 0.00005 0.00000 -0.00332 -0.00333 -0.02075 D4 3.11440 0.00080 0.00000 -0.00460 -0.00459 3.10980 D5 3.13414 0.00130 0.00000 -0.00203 -0.00203 3.13211 D6 0.00231 0.00055 0.00000 -0.00076 -0.00076 0.00155 D7 0.01743 -0.00005 0.00000 0.00332 0.00333 0.02075 D8 -3.11440 -0.00080 0.00000 0.00460 0.00459 -3.10980 D9 -2.72686 0.00087 -0.00001 0.04777 0.04776 -2.67910 D10 -0.58948 -0.00027 -0.00002 0.04991 0.04989 -0.53958 D11 1.45326 0.00060 -0.00002 0.04933 0.04932 1.50258 D12 0.40542 0.00157 -0.00001 0.04656 0.04655 0.45197 D13 2.54280 0.00043 -0.00001 0.04870 0.04868 2.59148 D14 -1.69765 0.00130 -0.00001 0.04812 0.04811 -1.64954 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00668 -0.00054 0.00000 0.00116 0.00116 -1.00552 D17 1.03945 -0.00065 0.00000 0.00209 0.00208 1.04153 D18 1.00668 0.00054 0.00000 -0.00116 -0.00116 1.00552 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09547 -0.00010 0.00000 0.00092 0.00092 -1.09454 D21 -1.03945 0.00065 0.00000 -0.00209 -0.00208 -1.04153 D22 1.09547 0.00010 0.00000 -0.00092 -0.00092 1.09454 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.72686 -0.00087 0.00001 -0.04777 -0.04776 2.67910 D25 -0.40542 -0.00157 0.00001 -0.04656 -0.04655 -0.45197 D26 0.58948 0.00027 0.00002 -0.04991 -0.04989 0.53958 D27 -2.54280 -0.00043 0.00001 -0.04870 -0.04868 -2.59148 D28 -1.45326 -0.00060 0.00002 -0.04933 -0.04932 -1.50258 D29 1.69765 -0.00130 0.00001 -0.04812 -0.04811 1.64954 Item Value Threshold Converged? Maximum Force 0.008945 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.075522 0.001800 NO RMS Displacement 0.026171 0.001200 NO Predicted change in Energy=-4.814089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672452 -1.581310 -0.130314 2 6 0 2.672702 1.581572 0.101896 3 6 0 1.857353 0.592973 -0.172019 4 6 0 0.336839 0.679555 -0.155966 5 6 0 -0.336589 -0.679293 0.127549 6 6 0 -1.857103 -0.592711 0.143602 7 1 0 -3.738886 -1.466186 -0.113122 8 1 0 3.739136 1.466448 0.084705 9 1 0 2.252348 -0.377290 -0.424224 10 1 0 0.023761 1.407485 0.586435 11 1 0 -0.023511 -1.407223 -0.614852 12 1 0 -2.252098 0.377552 0.395807 13 1 0 -2.308486 -2.553168 -0.413460 14 1 0 2.308736 2.553430 0.385043 15 1 0 -0.001101 -1.037713 1.098480 16 1 0 0.001351 1.037975 -1.126897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.215176 0.000000 3 C 5.024777 1.310401 0.000000 4 C 3.764040 2.517217 1.523062 0.000000 5 C 2.517217 3.764040 2.553779 1.542840 0.000000 6 C 1.310401 5.024777 3.911860 2.553779 1.523062 7 H 1.072768 7.102360 5.963346 4.606254 3.500393 8 H 7.102360 1.072768 2.090448 3.500393 4.606254 9 H 5.078356 2.071386 1.077514 2.204101 2.664255 10 H 4.088544 2.698513 2.144935 1.085845 2.166812 11 H 2.698513 4.088544 2.781103 2.166812 1.085845 12 H 2.071386 5.078356 4.154086 2.664255 2.204101 13 H 1.075710 6.494144 5.225965 4.185039 2.773531 14 H 6.494144 1.075710 2.087453 2.773531 4.185039 15 H 2.990242 3.873377 2.779776 2.153334 1.087991 16 H 3.873377 2.990242 2.134142 1.087991 2.153334 6 7 8 9 10 6 C 0.000000 7 H 2.090448 0.000000 8 H 5.963346 8.034942 0.000000 9 H 4.154086 6.097325 2.422584 0.000000 10 H 2.781103 4.785904 3.749563 3.028771 0.000000 11 H 2.144935 3.749563 4.785904 2.505322 3.060704 12 H 1.077514 2.422584 6.097325 4.640288 2.505322 13 H 2.087453 1.821477 7.278682 5.053293 4.703822 14 H 5.225965 7.278682 1.821477 3.040923 2.564149 15 H 2.134142 3.952544 4.613885 2.798717 2.498360 16 H 2.779776 4.613885 3.952544 2.750220 1.752868 11 12 13 14 15 11 H 0.000000 12 H 3.028771 0.000000 13 H 2.564149 3.040923 0.000000 14 H 4.703822 5.053293 6.930635 0.000000 15 H 1.752868 2.750220 3.147474 4.329047 0.000000 16 H 2.498360 2.798717 4.329047 3.147474 3.043154 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672577 -1.581441 -0.116105 2 6 0 2.672577 1.581441 0.116105 3 6 0 1.857228 0.592842 -0.157811 4 6 0 0.336714 0.679424 -0.141757 5 6 0 -0.336714 -0.679424 0.141757 6 6 0 -1.857228 -0.592842 0.157811 7 1 0 -3.739011 -1.466317 -0.098913 8 1 0 3.739011 1.466317 0.098913 9 1 0 2.252223 -0.377421 -0.410015 10 1 0 0.023636 1.407354 0.600644 11 1 0 -0.023636 -1.407354 -0.600644 12 1 0 -2.252223 0.377421 0.410015 13 1 0 -2.308611 -2.553299 -0.399252 14 1 0 2.308611 2.553299 0.399252 15 1 0 -0.001226 -1.037844 1.112688 16 1 0 0.001226 1.037844 -1.112688 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0524354 1.2802111 1.2334677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.2069048646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.687644434 A.U. after 11 cycles Convg = 0.1191D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002686509 -0.006236678 -0.004747990 2 6 0.002686509 0.006236678 0.004747990 3 6 -0.008314709 -0.010111866 0.000867389 4 6 0.002599152 0.003532274 -0.004538585 5 6 -0.002599152 -0.003532274 0.004538585 6 6 0.008314709 0.010111866 -0.000867389 7 1 -0.000227747 0.000592948 0.001448211 8 1 0.000227747 -0.000592948 -0.001448211 9 1 0.001385178 0.001404944 -0.001796133 10 1 -0.000389334 -0.000429974 -0.000715757 11 1 0.000389334 0.000429974 0.000715757 12 1 -0.001385178 -0.001404944 0.001796133 13 1 -0.000200929 0.000055324 0.000733646 14 1 0.000200929 -0.000055324 -0.000733646 15 1 0.000939688 0.000377645 -0.000685276 16 1 -0.000939688 -0.000377645 0.000685276 ------------------------------------------------------------------- Cartesian Forces: Max 0.010111866 RMS 0.003495055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006690745 RMS 0.001706851 Search for a local minimum. Step number 35 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 32 31 33 34 35 DE= -4.93D-04 DEPred=-4.81D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.8284D-01 5.0440D-01 Trust test= 1.02D+00 RLast= 1.68D-01 DXMaxT set to 2.83D-01 Use linear search instead of GDIIS. Linear search step of 0.336 exceeds DXMaxT= 0.283 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05238798 RMS(Int)= 0.00100888 Iteration 2 RMS(Cart)= 0.00144154 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000729 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47630 0.00669 0.00628 0.00000 0.00628 2.48257 R2 2.02724 0.00031 0.00070 0.00000 0.00070 2.02794 R3 2.03280 -0.00031 -0.00077 0.00000 -0.00077 2.03203 R4 2.47630 0.00669 0.00628 0.00000 0.00628 2.48257 R5 2.02724 0.00031 0.00070 0.00000 0.00070 2.02794 R6 2.03280 -0.00031 -0.00077 0.00000 -0.00077 2.03203 R7 2.87817 -0.00365 -0.00773 0.00000 -0.00773 2.87044 R8 2.03621 -0.00034 -0.00023 0.00000 -0.00023 2.03597 R9 2.91554 -0.00092 0.00056 0.00000 0.00056 2.91611 R10 2.05195 -0.00067 0.00112 0.00000 0.00112 2.05307 R11 2.05600 -0.00045 0.00205 0.00000 0.00205 2.05805 R12 2.87817 -0.00365 -0.00773 0.00000 -0.00773 2.87044 R13 2.05195 -0.00067 0.00112 0.00000 0.00112 2.05307 R14 2.05600 -0.00045 0.00205 0.00000 0.00205 2.05805 R15 2.03621 -0.00034 -0.00023 0.00000 -0.00023 2.03597 A1 2.13439 -0.00130 -0.00257 0.00000 -0.00259 2.13180 A2 2.12479 0.00078 -0.00012 0.00000 -0.00014 2.12464 A3 2.02364 0.00056 0.00245 0.00000 0.00243 2.02607 A4 2.13439 -0.00130 -0.00257 0.00000 -0.00259 2.13180 A5 2.12479 0.00078 -0.00012 0.00000 -0.00014 2.12464 A6 2.02364 0.00056 0.00245 0.00000 0.00243 2.02607 A7 2.18472 -0.00190 -0.00057 0.00000 -0.00057 2.18415 A8 2.09459 -0.00068 -0.00005 0.00000 -0.00005 2.09454 A9 2.00383 0.00259 0.00060 0.00000 0.00060 2.00443 A10 1.96885 -0.00311 0.00201 0.00000 0.00201 1.97086 A11 1.91045 0.00128 -0.00079 0.00000 -0.00080 1.90965 A12 1.89353 0.00169 -0.00345 0.00000 -0.00345 1.89008 A13 1.91659 -0.00004 0.00269 0.00000 0.00269 1.91928 A14 1.89604 0.00088 -0.00162 0.00000 -0.00162 1.89443 A15 1.87590 -0.00057 0.00105 0.00000 0.00104 1.87695 A16 1.96885 -0.00311 0.00201 0.00000 0.00201 1.97086 A17 1.91659 -0.00004 0.00269 0.00000 0.00269 1.91928 A18 1.89604 0.00088 -0.00162 0.00000 -0.00162 1.89443 A19 1.91045 0.00128 -0.00079 0.00000 -0.00080 1.90965 A20 1.89353 0.00169 -0.00345 0.00000 -0.00345 1.89008 A21 1.87590 -0.00057 0.00105 0.00000 0.00104 1.87695 A22 2.18472 -0.00190 -0.00057 0.00000 -0.00057 2.18415 A23 2.09459 -0.00068 -0.00005 0.00000 -0.00005 2.09454 A24 2.00383 0.00259 0.00060 0.00000 0.00060 2.00443 D1 -3.13211 -0.00148 0.00406 0.00000 0.00406 -3.12805 D2 -0.00155 -0.00065 0.00152 0.00000 0.00152 -0.00003 D3 -0.02075 0.00018 -0.00665 0.00000 -0.00665 -0.02740 D4 3.10980 0.00100 -0.00919 0.00000 -0.00919 3.10062 D5 3.13211 0.00148 -0.00406 0.00000 -0.00406 3.12805 D6 0.00155 0.00065 -0.00152 0.00000 -0.00152 0.00003 D7 0.02075 -0.00018 0.00665 0.00000 0.00665 0.02740 D8 -3.10980 -0.00100 0.00919 0.00000 0.00919 -3.10062 D9 -2.67910 0.00092 0.09552 0.00000 0.09552 -2.58358 D10 -0.53958 -0.00034 0.09979 0.00000 0.09979 -0.43980 D11 1.50258 0.00064 0.09864 0.00000 0.09864 1.60122 D12 0.45197 0.00169 0.09310 0.00000 0.09310 0.54507 D13 2.59148 0.00042 0.09737 0.00000 0.09736 2.68885 D14 -1.64954 0.00141 0.09622 0.00000 0.09622 -1.55332 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00552 -0.00054 0.00232 0.00000 0.00233 -1.00319 D17 1.04153 -0.00074 0.00417 0.00000 0.00417 1.04570 D18 1.00552 0.00054 -0.00232 0.00000 -0.00233 1.00319 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09454 -0.00020 0.00184 0.00000 0.00184 -1.09270 D21 -1.04153 0.00074 -0.00417 0.00000 -0.00417 -1.04570 D22 1.09454 0.00020 -0.00184 0.00000 -0.00184 1.09270 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 2.67910 -0.00092 -0.09552 0.00000 -0.09552 2.58358 D25 -0.45197 -0.00169 -0.09310 0.00000 -0.09310 -0.54507 D26 0.53958 0.00034 -0.09979 0.00000 -0.09979 0.43980 D27 -2.59148 -0.00042 -0.09737 0.00000 -0.09736 -2.68885 D28 -1.50258 -0.00064 -0.09864 0.00000 -0.09864 -1.60122 D29 1.64954 -0.00141 -0.09622 0.00000 -0.09622 1.55332 Item Value Threshold Converged? Maximum Force 0.006691 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.149807 0.001800 NO RMS Displacement 0.052476 0.001200 NO Predicted change in Energy=-9.675292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663617 -1.573226 -0.146149 2 6 0 2.663868 1.573488 0.117732 3 6 0 1.851141 0.593627 -0.206634 4 6 0 0.334374 0.673381 -0.188366 5 6 0 -0.334124 -0.673119 0.159948 6 6 0 -1.850891 -0.593365 0.178216 7 1 0 -3.730591 -1.459888 -0.127539 8 1 0 3.730841 1.460150 0.099122 9 1 0 2.250665 -0.361896 -0.503498 10 1 0 0.021368 1.436790 0.518447 11 1 0 -0.021118 -1.436528 -0.546864 12 1 0 -2.250415 0.362158 0.475081 13 1 0 -2.295129 -2.525974 -0.481949 14 1 0 2.295379 2.526236 0.453531 15 1 0 0.003863 -0.982239 1.148025 16 1 0 -0.003613 0.982501 -1.176442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.193023 0.000000 3 C 5.008189 1.313722 0.000000 4 C 3.746596 2.516034 1.518973 0.000000 5 C 2.516034 3.746596 2.552335 1.543138 0.000000 6 C 1.313722 5.008189 3.906674 2.552335 1.518973 7 H 1.073137 7.081711 5.948018 4.591130 3.498234 8 H 7.081711 1.073137 2.092276 3.498234 4.591130 9 H 5.073972 2.074217 1.077391 2.200745 2.686663 10 H 4.087912 2.676204 2.141200 1.086439 2.169473 11 H 2.676204 4.087912 2.782560 2.169473 1.086439 12 H 2.074217 5.073972 4.164262 2.686663 2.200745 13 H 1.075302 6.461954 5.196081 4.151668 2.773201 14 H 6.461954 1.075302 2.090010 2.773201 4.151668 15 H 3.023178 3.829996 2.780448 2.153197 1.089076 16 H 3.829996 3.023178 2.128818 1.089076 2.153197 6 7 8 9 10 6 C 0.000000 7 H 2.092276 0.000000 8 H 5.948018 8.015670 0.000000 9 H 4.164262 6.092812 2.423618 0.000000 10 H 2.782560 4.783851 3.733172 3.041285 0.000000 11 H 2.141200 3.733172 4.783851 2.513506 3.064743 12 H 1.077391 2.423618 6.092812 4.662789 2.513506 13 H 2.090010 1.822826 7.248389 5.034674 4.697919 14 H 5.196081 7.248389 1.822826 3.042895 2.522347 15 H 2.128818 3.975092 4.577754 2.856655 2.499675 16 H 2.780448 4.577754 3.975092 2.709618 1.754894 11 12 13 14 15 11 H 0.000000 12 H 3.041285 0.000000 13 H 2.522347 3.042895 0.000000 14 H 4.697919 5.034674 6.890044 0.000000 15 H 1.754894 2.709618 3.213299 4.247677 0.000000 16 H 2.499675 2.856655 4.247677 3.213299 3.043585 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663742 -1.573357 -0.131940 2 6 0 2.663742 1.573357 0.131940 3 6 0 1.851016 0.593496 -0.192425 4 6 0 0.334249 0.673250 -0.174157 5 6 0 -0.334249 -0.673250 0.174157 6 6 0 -1.851016 -0.593496 0.192425 7 1 0 -3.730716 -1.460019 -0.113331 8 1 0 3.730716 1.460019 0.113331 9 1 0 2.250540 -0.362027 -0.489290 10 1 0 0.021243 1.436659 0.532656 11 1 0 -0.021243 -1.436659 -0.532656 12 1 0 -2.250540 0.362027 0.489290 13 1 0 -2.295254 -2.526105 -0.467740 14 1 0 2.295254 2.526105 0.467740 15 1 0 0.003738 -0.982370 1.162234 16 1 0 -0.003738 0.982370 -1.162234 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5730468 1.2864731 1.2428967 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.3262263464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.688591631 A.U. after 11 cycles Convg = 0.2382D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490360 -0.001823861 -0.004607070 2 6 0.000490360 0.001823861 0.004607070 3 6 -0.004509427 -0.006803317 0.002107614 4 6 0.001276921 0.004297484 -0.005586856 5 6 -0.001276921 -0.004297484 0.005586856 6 6 0.004509427 0.006803317 -0.002107614 7 1 0.000028417 0.000181414 0.001660100 8 1 -0.000028417 -0.000181414 -0.001660100 9 1 0.001431273 0.001476126 -0.002018846 10 1 -0.000587535 -0.000881125 -0.001031346 11 1 0.000587535 0.000881125 0.001031346 12 1 -0.001431273 -0.001476126 0.002018846 13 1 -0.000165776 -0.000238715 0.001079927 14 1 0.000165776 0.000238715 -0.001079927 15 1 0.001111861 0.000401018 -0.001355338 16 1 -0.001111861 -0.000401018 0.001355338 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803317 RMS 0.002621456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003792910 RMS 0.001354211 Search for a local minimum. Step number 36 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 32 34 35 36 Use linear search instead of GDIIS. Linear search step of 0.673 exceeds DXMaxT= 0.283 scaled by 0.841 Quartic linear search produced a step of 1.68225. Iteration 1 RMS(Cart)= 0.08845371 RMS(Int)= 0.00286505 Iteration 2 RMS(Cart)= 0.00405050 RMS(Int)= 0.00002254 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00002212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002212 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48257 0.00225 0.01056 0.00000 0.01056 2.49313 R2 2.02794 0.00002 0.00117 0.00000 0.00117 2.02911 R3 2.03203 -0.00018 -0.00130 0.00000 -0.00130 2.03073 R4 2.48257 0.00225 0.01056 0.00000 0.01056 2.49313 R5 2.02794 0.00002 0.00117 0.00000 0.00117 2.02911 R6 2.03203 -0.00018 -0.00130 0.00000 -0.00130 2.03073 R7 2.87044 -0.00229 -0.01300 0.00000 -0.01300 2.85744 R8 2.03597 -0.00022 -0.00039 0.00000 -0.00039 2.03558 R9 2.91611 -0.00087 0.00095 0.00000 0.00095 2.91706 R10 2.05307 -0.00112 0.00189 0.00000 0.00189 2.05496 R11 2.05805 -0.00100 0.00345 0.00000 0.00345 2.06150 R12 2.87044 -0.00229 -0.01300 0.00000 -0.01300 2.85744 R13 2.05307 -0.00112 0.00189 0.00000 0.00189 2.05496 R14 2.05805 -0.00100 0.00345 0.00000 0.00345 2.06150 R15 2.03597 -0.00022 -0.00039 0.00000 -0.00039 2.03558 A1 2.13180 -0.00098 -0.00436 0.00000 -0.00443 2.12737 A2 2.12464 0.00066 -0.00024 0.00000 -0.00031 2.12433 A3 2.02607 0.00039 0.00409 0.00000 0.00402 2.03009 A4 2.13180 -0.00098 -0.00436 0.00000 -0.00443 2.12737 A5 2.12464 0.00066 -0.00024 0.00000 -0.00031 2.12433 A6 2.02607 0.00039 0.00409 0.00000 0.00402 2.03009 A7 2.18415 -0.00161 -0.00096 0.00000 -0.00097 2.18319 A8 2.09454 -0.00083 -0.00009 0.00000 -0.00009 2.09444 A9 2.00443 0.00246 0.00101 0.00000 0.00101 2.00543 A10 1.97086 -0.00379 0.00338 0.00000 0.00337 1.97423 A11 1.90965 0.00170 -0.00135 0.00000 -0.00138 1.90827 A12 1.89008 0.00211 -0.00581 0.00000 -0.00581 1.88427 A13 1.91928 -0.00011 0.00453 0.00000 0.00452 1.92381 A14 1.89443 0.00100 -0.00272 0.00000 -0.00271 1.89171 A15 1.87695 -0.00075 0.00176 0.00000 0.00175 1.87870 A16 1.97086 -0.00379 0.00338 0.00000 0.00337 1.97423 A17 1.91928 -0.00011 0.00453 0.00000 0.00452 1.92381 A18 1.89443 0.00100 -0.00272 0.00000 -0.00271 1.89171 A19 1.90965 0.00170 -0.00135 0.00000 -0.00138 1.90827 A20 1.89008 0.00211 -0.00581 0.00000 -0.00581 1.88427 A21 1.87695 -0.00075 0.00176 0.00000 0.00175 1.87870 A22 2.18415 -0.00161 -0.00096 0.00000 -0.00097 2.18319 A23 2.09454 -0.00083 -0.00009 0.00000 -0.00009 2.09444 A24 2.00443 0.00246 0.00101 0.00000 0.00101 2.00543 D1 -3.12805 -0.00178 0.00682 0.00000 0.00682 -3.12123 D2 -0.00003 -0.00083 0.00256 0.00000 0.00256 0.00253 D3 -0.02740 0.00047 -0.01119 0.00000 -0.01119 -0.03859 D4 3.10062 0.00141 -0.01545 0.00000 -0.01545 3.08517 D5 3.12805 0.00178 -0.00682 0.00000 -0.00682 3.12123 D6 0.00003 0.00083 -0.00256 0.00000 -0.00256 -0.00253 D7 0.02740 -0.00047 0.01119 0.00000 0.01119 0.03859 D8 -3.10062 -0.00141 0.01545 0.00000 0.01545 -3.08517 D9 -2.58358 0.00099 0.16069 0.00000 0.16070 -2.42288 D10 -0.43980 -0.00054 0.16787 0.00000 0.16786 -0.27194 D11 1.60122 0.00069 0.16594 0.00000 0.16594 1.76717 D12 0.54507 0.00187 0.15662 0.00000 0.15662 0.70168 D13 2.68885 0.00034 0.16379 0.00000 0.16378 2.85263 D14 -1.55332 0.00157 0.16186 0.00000 0.16187 -1.39145 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00319 -0.00054 0.00392 0.00000 0.00394 -0.99925 D17 1.04570 -0.00093 0.00702 0.00000 0.00702 1.05273 D18 1.00319 0.00054 -0.00392 0.00000 -0.00394 0.99925 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09270 -0.00038 0.00310 0.00000 0.00309 -1.08962 D21 -1.04570 0.00093 -0.00702 0.00000 -0.00702 -1.05273 D22 1.09270 0.00038 -0.00310 0.00000 -0.00309 1.08962 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.58358 -0.00099 -0.16069 0.00000 -0.16070 2.42288 D25 -0.54507 -0.00187 -0.15662 0.00000 -0.15662 -0.70168 D26 0.43980 0.00054 -0.16787 0.00000 -0.16786 0.27194 D27 -2.68885 -0.00034 -0.16379 0.00000 -0.16378 -2.85263 D28 -1.60122 -0.00069 -0.16594 0.00000 -0.16594 -1.76717 D29 1.55332 -0.00157 -0.16186 0.00000 -0.16187 1.39145 Item Value Threshold Converged? Maximum Force 0.003793 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.247478 0.001800 NO RMS Displacement 0.088725 0.001200 NO Predicted change in Energy=-1.414736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645581 -1.555766 -0.172527 2 6 0 2.645831 1.556029 0.144110 3 6 0 1.839181 0.595096 -0.263931 4 6 0 0.328658 0.660387 -0.241882 5 6 0 -0.328408 -0.660124 0.213465 6 6 0 -1.838931 -0.594834 0.235514 7 1 0 -3.713619 -1.447233 -0.150786 8 1 0 3.713869 1.447495 0.122369 9 1 0 2.247832 -0.330127 -0.634458 10 1 0 0.012982 1.478634 0.401035 11 1 0 -0.012732 -1.478372 -0.429452 12 1 0 -2.247582 0.330389 0.606041 13 1 0 -2.268045 -2.469118 -0.594490 14 1 0 2.268295 2.469380 0.566073 15 1 0 0.013437 -0.883669 1.225016 16 1 0 -0.013187 0.883931 -1.253433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.146753 0.000000 3 C 4.974701 1.319308 0.000000 4 C 3.709750 2.514051 1.512094 0.000000 5 C 2.514051 3.709750 2.549887 1.543640 0.000000 6 C 1.319308 4.974701 3.897933 2.549887 1.512094 7 H 1.073758 7.039116 5.917558 4.559645 3.494549 8 H 7.039116 1.073758 2.095297 3.494549 4.559645 9 H 5.065675 2.078979 1.077183 2.195099 2.732194 10 H 4.074864 2.646487 2.134905 1.087438 2.173940 11 H 2.646487 4.074864 2.785004 2.173940 1.087438 12 H 2.078979 5.065675 4.186711 2.732194 2.195099 13 H 1.074615 6.394803 5.134976 4.081789 2.772623 14 H 6.394803 1.074615 2.094275 2.772623 4.081789 15 H 3.078184 3.748330 2.781555 2.152965 1.090901 16 H 3.748330 3.078184 2.119860 1.090901 2.152965 6 7 8 9 10 6 C 0.000000 7 H 2.095297 0.000000 8 H 5.917558 7.976318 0.000000 9 H 4.186711 6.084469 2.425282 0.000000 10 H 2.785004 4.769986 3.711494 3.055882 0.000000 11 H 2.134905 3.711494 4.769986 2.543746 3.071523 12 H 1.077183 2.425282 6.084469 4.709975 2.543746 13 H 2.094275 1.825050 7.185892 4.997001 4.666787 14 H 5.134976 7.185892 1.825050 3.046134 2.468856 15 H 2.119860 4.012652 4.510361 2.959151 2.501883 16 H 2.781555 4.510361 4.012652 2.639938 1.758301 11 12 13 14 15 11 H 0.000000 12 H 3.055882 0.000000 13 H 2.468856 3.046134 0.000000 14 H 4.666787 4.997001 6.805442 0.000000 15 H 1.758301 2.639938 3.321055 4.094084 0.000000 16 H 2.501883 2.959151 4.094084 3.321055 3.044310 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645706 -1.555898 -0.158318 2 6 0 2.645706 1.555898 0.158318 3 6 0 1.839056 0.594965 -0.249722 4 6 0 0.328533 0.660255 -0.227673 5 6 0 -0.328533 -0.660255 0.227673 6 6 0 -1.839056 -0.594965 0.249722 7 1 0 -3.713744 -1.447364 -0.136577 8 1 0 3.713744 1.447364 0.136577 9 1 0 2.247707 -0.330258 -0.620249 10 1 0 0.012857 1.478503 0.415244 11 1 0 -0.012857 -1.478503 -0.415244 12 1 0 -2.247707 0.330258 0.620249 13 1 0 -2.268170 -2.469249 -0.580281 14 1 0 2.268170 2.469249 0.580281 15 1 0 0.013312 -0.883800 1.239224 16 1 0 -0.013312 0.883800 -1.239224 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6545272 1.2994744 1.2624650 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.5768747771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.689893190 A.U. after 11 cycles Convg = 0.4030D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002977035 0.005406532 -0.003366506 2 6 -0.002977035 -0.005406532 0.003366506 3 6 0.001871926 -0.001530352 0.004804040 4 6 -0.001090995 0.005540354 -0.007501154 5 6 0.001090995 -0.005540354 0.007501154 6 6 -0.001871926 0.001530352 -0.004804040 7 1 0.000451685 -0.000515446 0.001824389 8 1 -0.000451685 0.000515446 -0.001824389 9 1 0.001494954 0.001579517 -0.002167682 10 1 -0.000953975 -0.001798236 -0.001317551 11 1 0.000953975 0.001798236 0.001317551 12 1 -0.001494954 -0.001579517 0.002167682 13 1 -0.000080812 -0.000884016 0.001697852 14 1 0.000080812 0.000884016 -0.001697852 15 1 0.001416679 0.000210099 -0.002606634 16 1 -0.001416679 -0.000210099 0.002606634 ------------------------------------------------------------------- Cartesian Forces: Max 0.007501154 RMS 0.002873205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005039696 RMS 0.001770459 Search for a local minimum. Step number 37 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 36 37 Use linear search instead of GDIIS. Linear search step of 0.610 exceeds DXMaxT= 0.283 scaled by 0.928 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.08906876 RMS(Int)= 0.00288656 Iteration 2 RMS(Cart)= 0.00400630 RMS(Int)= 0.00002840 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00002807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002807 ClnCor: largest displacement from symmetrization is 3.66D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49313 -0.00501 0.01056 0.00000 0.01056 2.50369 R2 2.02911 -0.00046 0.00117 0.00000 0.00117 2.03028 R3 2.03073 0.00006 -0.00130 0.00000 -0.00130 2.02943 R4 2.49313 -0.00501 0.01056 0.00000 0.01056 2.50369 R5 2.02911 -0.00046 0.00117 0.00000 0.00117 2.03028 R6 2.03073 0.00006 -0.00130 0.00000 -0.00130 2.02943 R7 2.85744 0.00015 -0.01300 0.00000 -0.01300 2.84444 R8 2.03558 -0.00004 -0.00039 0.00000 -0.00039 2.03519 R9 2.91706 -0.00073 0.00095 0.00000 0.00095 2.91801 R10 2.05496 -0.00186 0.00189 0.00000 0.00189 2.05685 R11 2.06150 -0.00202 0.00345 0.00000 0.00345 2.06495 R12 2.85744 0.00015 -0.01300 0.00000 -0.01300 2.84444 R13 2.05496 -0.00186 0.00189 0.00000 0.00189 2.05685 R14 2.06150 -0.00202 0.00345 0.00000 0.00345 2.06495 R15 2.03558 -0.00004 -0.00039 0.00000 -0.00039 2.03519 A1 2.12737 -0.00041 -0.00443 0.00000 -0.00452 2.12285 A2 2.12433 0.00045 -0.00031 0.00000 -0.00040 2.12393 A3 2.03009 0.00012 0.00402 0.00000 0.00393 2.03401 A4 2.12737 -0.00041 -0.00443 0.00000 -0.00452 2.12285 A5 2.12433 0.00045 -0.00031 0.00000 -0.00040 2.12393 A6 2.03009 0.00012 0.00402 0.00000 0.00393 2.03401 A7 2.18319 -0.00114 -0.00097 0.00000 -0.00097 2.18222 A8 2.09444 -0.00107 -0.00009 0.00000 -0.00010 2.09435 A9 2.00543 0.00222 0.00101 0.00000 0.00100 2.00643 A10 1.97423 -0.00504 0.00337 0.00000 0.00336 1.97759 A11 1.90827 0.00246 -0.00138 0.00000 -0.00141 1.90685 A12 1.88427 0.00288 -0.00581 0.00000 -0.00581 1.87845 A13 1.92381 -0.00022 0.00452 0.00000 0.00451 1.92832 A14 1.89171 0.00117 -0.00271 0.00000 -0.00271 1.88901 A15 1.87870 -0.00105 0.00175 0.00000 0.00175 1.88045 A16 1.97423 -0.00504 0.00337 0.00000 0.00336 1.97759 A17 1.92381 -0.00022 0.00452 0.00000 0.00451 1.92832 A18 1.89171 0.00117 -0.00271 0.00000 -0.00271 1.88901 A19 1.90827 0.00246 -0.00138 0.00000 -0.00141 1.90685 A20 1.88427 0.00288 -0.00581 0.00000 -0.00581 1.87845 A21 1.87870 -0.00105 0.00175 0.00000 0.00175 1.88045 A22 2.18319 -0.00114 -0.00097 0.00000 -0.00097 2.18222 A23 2.09444 -0.00107 -0.00009 0.00000 -0.00010 2.09435 A24 2.00543 0.00222 0.00101 0.00000 0.00100 2.00643 D1 -3.12123 -0.00215 0.00682 0.00000 0.00682 -3.11442 D2 0.00253 -0.00108 0.00256 0.00000 0.00255 0.00508 D3 -0.03859 0.00111 -0.01119 0.00000 -0.01118 -0.04978 D4 3.08517 0.00218 -0.01545 0.00000 -0.01545 3.06972 D5 3.12123 0.00215 -0.00682 0.00000 -0.00682 3.11442 D6 -0.00253 0.00108 -0.00256 0.00000 -0.00255 -0.00508 D7 0.03859 -0.00111 0.01119 0.00000 0.01118 0.04978 D8 -3.08517 -0.00218 0.01545 0.00000 0.01545 -3.06972 D9 -2.42288 0.00099 0.16070 0.00000 0.16070 -2.26218 D10 -0.27194 -0.00099 0.16786 0.00000 0.16785 -0.10408 D11 1.76717 0.00070 0.16594 0.00000 0.16595 1.93312 D12 0.70168 0.00198 0.15662 0.00000 0.15662 0.85830 D13 2.85263 0.00000 0.16378 0.00000 0.16378 3.01641 D14 -1.39145 0.00169 0.16187 0.00000 0.16187 -1.22958 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.99925 -0.00055 0.00394 0.00000 0.00396 -0.99529 D17 1.05273 -0.00126 0.00702 0.00000 0.00703 1.05976 D18 0.99925 0.00055 -0.00394 0.00000 -0.00396 0.99529 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08962 -0.00071 0.00309 0.00000 0.00307 -1.08654 D21 -1.05273 0.00126 -0.00702 0.00000 -0.00703 -1.05976 D22 1.08962 0.00071 -0.00309 0.00000 -0.00307 1.08654 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.42288 -0.00099 -0.16070 0.00000 -0.16070 2.26218 D25 -0.70168 -0.00198 -0.15662 0.00000 -0.15662 -0.85830 D26 0.27194 0.00099 -0.16786 0.00000 -0.16785 0.10408 D27 -2.85263 0.00000 -0.16378 0.00000 -0.16378 -3.01641 D28 -1.76717 -0.00070 -0.16594 0.00000 -0.16595 -1.93312 D29 1.39145 -0.00169 -0.16187 0.00000 -0.16187 1.22958 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.001770 0.000300 NO Maximum Displacement 0.240407 0.001800 NO RMS Displacement 0.089368 0.001200 NO Predicted change in Energy=-7.732124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.623879 -1.533671 -0.198428 2 6 0 2.624129 1.533933 0.170011 3 6 0 1.825401 0.597159 -0.319716 4 6 0 0.321144 0.644207 -0.293865 5 6 0 -0.320894 -0.643945 0.265448 6 6 0 -1.825151 -0.596897 0.291298 7 1 0 -3.693159 -1.432360 -0.172581 8 1 0 3.693409 1.432622 0.144164 9 1 0 2.244789 -0.290907 -0.761676 10 1 0 -0.001041 1.510790 0.280527 11 1 0 0.001291 -1.510528 -0.308944 12 1 0 -2.244539 0.291169 0.733259 13 1 0 -2.235885 -2.398716 -0.702888 14 1 0 2.236135 2.398978 0.674471 15 1 0 0.023666 -0.779086 1.293585 16 1 0 -0.023416 0.779348 -1.322002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.089953 0.000000 3 C 4.934698 1.324894 0.000000 4 C 3.664071 2.512078 1.505215 0.000000 5 C 2.512078 3.664071 2.547417 1.544143 0.000000 6 C 1.324894 4.934698 3.889169 2.547417 1.505215 7 H 1.074379 6.987445 5.881760 4.521224 3.490794 8 H 6.987445 1.074379 2.098246 3.490794 4.521224 9 H 5.056248 2.083742 1.076976 2.189451 2.786099 10 H 4.046902 2.627598 2.128592 1.088437 2.178397 11 H 2.627598 4.046902 2.787442 2.178397 1.088437 12 H 2.083742 5.056248 4.215068 2.786099 2.189451 13 H 1.073929 6.312481 5.061238 3.995632 2.772019 14 H 6.312481 1.073929 2.098490 2.772019 3.995632 15 H 3.131293 3.657169 2.782632 2.152732 1.092726 16 H 3.657169 3.131293 2.110899 1.092726 2.152732 6 7 8 9 10 6 C 0.000000 7 H 2.098246 0.000000 8 H 5.881760 7.929050 0.000000 9 H 4.215068 6.075292 2.426849 0.000000 10 H 2.787442 4.743329 3.697792 3.062034 0.000000 11 H 2.128592 3.697792 4.743329 2.593400 3.078285 12 H 1.076976 2.426849 6.075292 4.767359 2.593400 13 H 2.098490 1.827215 7.110076 4.952046 4.609324 14 H 5.061238 7.110076 1.827215 3.049274 2.439063 15 H 2.110899 4.048604 4.436196 3.065258 2.504082 16 H 2.782632 4.436196 4.048604 2.569857 1.761706 11 12 13 14 15 11 H 0.000000 12 H 3.062034 0.000000 13 H 2.439063 3.049274 0.000000 14 H 4.609324 4.952046 6.701787 0.000000 15 H 1.761706 2.569857 3.422671 3.921532 0.000000 16 H 2.504082 3.065258 3.921532 3.422671 3.045034 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624004 -1.533802 -0.184219 2 6 0 2.624004 1.533802 0.184219 3 6 0 1.825276 0.597028 -0.305507 4 6 0 0.321019 0.644076 -0.279656 5 6 0 -0.321019 -0.644076 0.279656 6 6 0 -1.825276 -0.597028 0.305507 7 1 0 -3.693284 -1.432491 -0.158372 8 1 0 3.693284 1.432491 0.158372 9 1 0 2.244664 -0.291038 -0.747468 10 1 0 -0.001166 1.510659 0.294736 11 1 0 0.001166 -1.510659 -0.294736 12 1 0 -2.244664 0.291038 0.747468 13 1 0 -2.236010 -2.398847 -0.688680 14 1 0 2.236010 2.398847 0.688680 15 1 0 0.023541 -0.779217 1.307794 16 1 0 -0.023541 0.779217 -1.307794 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6595378 1.3156542 1.2864341 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 211.8911355551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.690521941 A.U. after 11 cycles Convg = 0.4054D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006117426 0.012309031 -0.000919436 2 6 -0.006117426 -0.012309031 0.000919436 3 6 0.008453263 0.003313237 0.008157850 4 6 -0.003822711 0.006619013 -0.009641398 5 6 0.003822711 -0.006619013 0.009641398 6 6 -0.008453263 -0.003313237 -0.008157850 7 1 0.000876510 -0.001178661 0.001760094 8 1 -0.000876510 0.001178661 -0.001760094 9 1 0.001607202 0.001660712 -0.002031250 10 1 -0.001375777 -0.002894927 -0.001293806 11 1 0.001375777 0.002894927 0.001293806 12 1 -0.001607202 -0.001660712 0.002031250 13 1 0.000053190 -0.001756332 0.002297615 14 1 -0.000053190 0.001756332 -0.002297615 15 1 0.001789455 -0.000285561 -0.004007527 16 1 -0.001789455 0.000285561 0.004007527 ------------------------------------------------------------------- Cartesian Forces: Max 0.012309031 RMS 0.004763260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012036425 RMS 0.002884806 Search for a local minimum. Step number 38 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 37 38 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00237 0.00378 0.01269 Eigenvalues --- 0.02617 0.02681 0.02699 0.02953 0.03872 Eigenvalues --- 0.04032 0.04168 0.05286 0.06119 0.09337 Eigenvalues --- 0.10898 0.12842 0.12863 0.13343 0.15647 Eigenvalues --- 0.15998 0.16000 0.16000 0.18611 0.19423 Eigenvalues --- 0.22000 0.22001 0.26370 0.28519 0.31103 Eigenvalues --- 0.35269 0.36231 0.37074 0.37160 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37315 Eigenvalues --- 0.46659 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.67225704D-03 EMin= 5.36978755D-06 Quartic linear search produced a step of 0.17964. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.04313751 RMS(Int)= 0.00124899 Iteration 2 RMS(Cart)= 0.00165717 RMS(Int)= 0.00030267 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00030267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030267 ClnCor: largest displacement from symmetrization is 2.55D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50369 -0.01204 0.00190 -0.02656 -0.02467 2.47902 R2 2.03028 -0.00094 0.00021 0.00813 0.00834 2.03863 R3 2.02943 0.00035 -0.00023 -0.00013 -0.00036 2.02907 R4 2.50369 -0.01204 0.00190 -0.02656 -0.02467 2.47902 R5 2.03028 -0.00094 0.00021 0.00813 0.00834 2.03863 R6 2.02943 0.00035 -0.00023 -0.00013 -0.00036 2.02907 R7 2.84444 0.00310 -0.00234 -0.00296 -0.00529 2.83915 R8 2.03519 0.00009 -0.00007 -0.00579 -0.00586 2.02933 R9 2.91801 -0.00055 0.00017 0.02323 0.02340 2.94140 R10 2.05685 -0.00258 0.00034 -0.00096 -0.00062 2.05623 R11 2.06495 -0.00317 0.00062 -0.00537 -0.00475 2.06020 R12 2.84444 0.00310 -0.00234 -0.00296 -0.00529 2.83915 R13 2.05685 -0.00258 0.00034 -0.00096 -0.00062 2.05623 R14 2.06495 -0.00317 0.00062 -0.00537 -0.00475 2.06020 R15 2.03519 0.00009 -0.00007 -0.00579 -0.00586 2.02933 A1 2.12285 0.00019 -0.00081 -0.00827 -0.00935 2.11350 A2 2.12393 0.00025 -0.00007 0.00005 -0.00030 2.12363 A3 2.03401 -0.00017 0.00071 0.01118 0.01162 2.04563 A4 2.12285 0.00019 -0.00081 -0.00827 -0.00935 2.11350 A5 2.12393 0.00025 -0.00007 0.00005 -0.00030 2.12363 A6 2.03401 -0.00017 0.00071 0.01118 0.01162 2.04563 A7 2.18222 -0.00074 -0.00017 -0.01304 -0.01408 2.16813 A8 2.09435 -0.00134 -0.00002 -0.00173 -0.00260 2.09175 A9 2.00643 0.00210 0.00018 0.01619 0.01549 2.02192 A10 1.97759 -0.00637 0.00060 0.00054 0.00085 1.97845 A11 1.90685 0.00332 -0.00025 -0.00936 -0.00998 1.89687 A12 1.87845 0.00377 -0.00104 0.02761 0.02645 1.90491 A13 1.92832 -0.00036 0.00081 -0.03328 -0.03267 1.89565 A14 1.88901 0.00127 -0.00049 0.00614 0.00550 1.89451 A15 1.88045 -0.00136 0.00031 0.01091 0.01128 1.89173 A16 1.97759 -0.00637 0.00060 0.00054 0.00085 1.97845 A17 1.92832 -0.00036 0.00081 -0.03328 -0.03267 1.89565 A18 1.88901 0.00127 -0.00049 0.00614 0.00550 1.89451 A19 1.90685 0.00332 -0.00025 -0.00936 -0.00998 1.89687 A20 1.87845 0.00377 -0.00104 0.02761 0.02645 1.90491 A21 1.88045 -0.00136 0.00031 0.01091 0.01128 1.89173 A22 2.18222 -0.00074 -0.00017 -0.01304 -0.01408 2.16813 A23 2.09435 -0.00134 -0.00002 -0.00173 -0.00260 2.09175 A24 2.00643 0.00210 0.00018 0.01619 0.01549 2.02192 D1 -3.11442 -0.00235 0.00122 -0.07569 -0.07426 3.09451 D2 0.00508 -0.00126 0.00046 0.00634 0.00658 0.01166 D3 -0.04978 0.00194 -0.00201 -0.02787 -0.02966 -0.07944 D4 3.06972 0.00302 -0.00277 0.05416 0.05118 3.12090 D5 3.11442 0.00235 -0.00122 0.07569 0.07426 -3.09451 D6 -0.00508 0.00126 -0.00046 -0.00634 -0.00658 -0.01166 D7 0.04978 -0.00194 0.00201 0.02787 0.02966 0.07944 D8 -3.06972 -0.00302 0.00277 -0.05416 -0.05118 -3.12090 D9 -2.26218 0.00088 0.02887 0.03133 0.06012 -2.20207 D10 -0.10408 -0.00160 0.03015 -0.01852 0.01151 -0.09257 D11 1.93312 0.00063 0.02981 0.00465 0.03426 1.96738 D12 0.85830 0.00188 0.02814 0.10951 0.13784 0.99614 D13 3.01641 -0.00060 0.02942 0.05967 0.08924 3.10564 D14 -1.22958 0.00163 0.02908 0.08284 0.11198 -1.11760 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.99529 -0.00055 0.00071 -0.03702 -0.03611 -1.03140 D17 1.05976 -0.00164 0.00126 -0.03909 -0.03775 1.02201 D18 0.99529 0.00055 -0.00071 0.03702 0.03611 1.03140 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08654 -0.00109 0.00055 -0.00207 -0.00164 -1.08818 D21 -1.05976 0.00164 -0.00126 0.03909 0.03775 -1.02201 D22 1.08654 0.00109 -0.00055 0.00207 0.00164 1.08818 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.26218 -0.00088 -0.02887 -0.03133 -0.06012 2.20207 D25 -0.85830 -0.00188 -0.02814 -0.10951 -0.13784 -0.99614 D26 0.10408 0.00160 -0.03015 0.01852 -0.01151 0.09257 D27 -3.01641 0.00060 -0.02942 -0.05967 -0.08924 -3.10564 D28 -1.93312 -0.00063 -0.02981 -0.00465 -0.03426 -1.96738 D29 1.22958 -0.00163 -0.02908 -0.08284 -0.11198 1.11760 Item Value Threshold Converged? Maximum Force 0.012036 0.000450 NO RMS Force 0.002885 0.000300 NO Maximum Displacement 0.109500 0.001800 NO RMS Displacement 0.043564 0.001200 NO Predicted change in Energy=-1.993842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603590 -1.508822 -0.218777 2 6 0 2.603840 1.509084 0.190360 3 6 0 1.833836 0.577887 -0.320417 4 6 0 0.332387 0.631533 -0.325054 5 6 0 -0.332137 -0.631271 0.296637 6 6 0 -1.833586 -0.577625 0.292000 7 1 0 -3.678328 -1.439254 -0.156343 8 1 0 3.678578 1.439517 0.127926 9 1 0 2.273752 -0.265012 -0.819621 10 1 0 0.013090 1.505409 0.239190 11 1 0 -0.012840 -1.505147 -0.267608 12 1 0 -2.273502 0.265274 0.791204 13 1 0 -2.195853 -2.354257 -0.740217 14 1 0 2.196103 2.354519 0.711800 15 1 0 0.018627 -0.737825 1.323365 16 1 0 -0.018377 0.738087 -1.351782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.032618 0.000000 3 C 4.904634 1.311841 0.000000 4 C 3.634883 2.489025 1.502414 0.000000 5 C 2.489025 3.634883 2.556220 1.556524 0.000000 6 C 1.311841 4.904634 3.893616 2.556220 1.502414 7 H 1.078795 6.948276 5.871944 4.516908 3.472034 8 H 6.948276 1.078795 2.084824 3.472034 4.516908 9 H 5.069176 2.067954 1.073875 2.194831 2.858467 10 H 4.017753 2.591213 2.118625 1.088109 2.165152 11 H 2.591213 4.017753 2.784247 2.165152 1.088109 12 H 2.067954 5.069176 4.266574 2.858467 2.194831 13 H 1.073737 6.231247 5.001210 3.934374 2.741749 14 H 6.231247 1.073737 2.086416 2.741749 3.934374 15 H 3.138258 3.607718 2.779947 2.165842 1.090211 16 H 3.607718 3.138258 2.126045 1.090211 2.165842 6 7 8 9 10 6 C 0.000000 7 H 2.084824 0.000000 8 H 5.871944 7.905200 0.000000 9 H 4.266574 6.102953 2.403497 0.000000 10 H 2.784247 4.738571 3.667768 3.060402 0.000000 11 H 2.118625 3.667768 4.738571 2.659165 3.053025 12 H 1.073875 2.403497 6.102953 4.853192 2.659165 13 H 2.086416 1.837354 7.046654 4.934432 4.553646 14 H 5.001210 7.046654 1.837354 3.035329 2.389538 15 H 2.126045 4.043392 4.423249 3.146670 2.491498 16 H 2.779947 4.423249 4.043392 2.557979 1.766626 11 12 13 14 15 11 H 0.000000 12 H 3.060402 0.000000 13 H 2.389538 3.035329 0.000000 14 H 4.553646 4.934432 6.600773 0.000000 15 H 1.766626 2.557979 3.431493 3.831189 0.000000 16 H 2.491498 3.146670 3.831189 3.431493 3.055503 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603715 -1.508953 -0.204568 2 6 0 2.603715 1.508953 0.204568 3 6 0 1.833711 0.577756 -0.306209 4 6 0 0.332262 0.631402 -0.310846 5 6 0 -0.332262 -0.631402 0.310846 6 6 0 -1.833711 -0.577756 0.306209 7 1 0 -3.678453 -1.439385 -0.142135 8 1 0 3.678453 1.439385 0.142135 9 1 0 2.273627 -0.265143 -0.805412 10 1 0 0.012965 1.505278 0.253399 11 1 0 -0.012965 -1.505278 -0.253399 12 1 0 -2.273627 0.265143 0.805412 13 1 0 -2.195978 -2.354388 -0.726008 14 1 0 2.195978 2.354388 0.726008 15 1 0 0.018502 -0.737956 1.337574 16 1 0 -0.018502 0.737956 -1.337574 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2681720 1.3296773 1.3032079 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 212.5204235319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.691060914 A.U. after 11 cycles Convg = 0.1826D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008450269 0.001050867 -0.004519813 2 6 0.008450269 -0.001050867 0.004519813 3 6 -0.002477295 -0.002206013 -0.004879026 4 6 -0.008865996 0.001671594 0.003681983 5 6 0.008865996 -0.001671594 -0.003681983 6 6 0.002477295 0.002206013 0.004879026 7 1 0.003764263 -0.001879828 -0.001592709 8 1 -0.003764263 0.001879828 0.001592709 9 1 0.001082988 -0.001921291 -0.000865745 10 1 -0.001322116 -0.000558891 -0.003377694 11 1 0.001322116 0.000558891 0.003377694 12 1 -0.001082988 0.001921291 0.000865745 13 1 -0.001091546 -0.001818557 0.001372321 14 1 0.001091546 0.001818557 -0.001372321 15 1 0.000393537 -0.000060385 -0.003144636 16 1 -0.000393537 0.000060385 0.003144636 ------------------------------------------------------------------- Cartesian Forces: Max 0.008865996 RMS 0.003406231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007116171 RMS 0.002465109 Search for a local minimum. Step number 39 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 38 39 DE= -5.39D-04 DEPred=-1.99D-03 R= 2.70D-01 Trust test= 2.70D-01 RLast= 3.46D-01 DXMaxT set to 2.83D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01263 0.01860 Eigenvalues --- 0.02353 0.02681 0.02684 0.03084 0.03803 Eigenvalues --- 0.03920 0.04474 0.05330 0.06067 0.09272 Eigenvalues --- 0.10489 0.12819 0.12857 0.13957 0.15606 Eigenvalues --- 0.15984 0.16000 0.16000 0.19009 0.20016 Eigenvalues --- 0.22004 0.22029 0.25701 0.28519 0.29480 Eigenvalues --- 0.34262 0.36447 0.37109 0.37216 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37454 Eigenvalues --- 0.53930 0.562081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.86527496D-03 EMin= 3.19564951D-06 Quartic linear search produced a step of -0.35161. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.03444067 RMS(Int)= 0.00065034 Iteration 2 RMS(Cart)= 0.00105653 RMS(Int)= 0.00015606 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00015606 ClnCor: largest displacement from symmetrization is 2.14D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47902 0.00712 0.00867 -0.01545 -0.00678 2.47224 R2 2.03863 -0.00396 -0.00293 -0.00628 -0.00921 2.02942 R3 2.02907 0.00035 0.00013 0.00251 0.00263 2.03170 R4 2.47902 0.00712 0.00867 -0.01545 -0.00678 2.47224 R5 2.03863 -0.00396 -0.00293 -0.00628 -0.00921 2.02942 R6 2.02907 0.00035 0.00013 0.00251 0.00263 2.03170 R7 2.83915 0.00443 0.00186 0.02411 0.02598 2.86513 R8 2.02933 0.00235 0.00206 0.00488 0.00694 2.03627 R9 2.94140 -0.00387 -0.00823 -0.00452 -0.01274 2.92866 R10 2.05623 -0.00181 0.00022 -0.00643 -0.00621 2.05002 R11 2.06020 -0.00283 0.00167 -0.00675 -0.00508 2.05512 R12 2.83915 0.00443 0.00186 0.02411 0.02598 2.86513 R13 2.05623 -0.00181 0.00022 -0.00643 -0.00621 2.05002 R14 2.06020 -0.00283 0.00167 -0.00675 -0.00508 2.05512 R15 2.02933 0.00235 0.00206 0.00488 0.00694 2.03627 A1 2.11350 0.00189 0.00329 0.01632 0.01961 2.13310 A2 2.12363 0.00052 0.00010 -0.00136 -0.00125 2.12238 A3 2.04563 -0.00237 -0.00408 -0.01387 -0.01795 2.02768 A4 2.11350 0.00189 0.00329 0.01632 0.01961 2.13310 A5 2.12363 0.00052 0.00010 -0.00136 -0.00125 2.12238 A6 2.04563 -0.00237 -0.00408 -0.01387 -0.01795 2.02768 A7 2.16813 0.00229 0.00495 0.01391 0.01863 2.18676 A8 2.09175 -0.00127 0.00091 0.00801 0.00868 2.10043 A9 2.02192 -0.00095 -0.00545 -0.02025 -0.02594 1.99599 A10 1.97845 -0.00634 -0.00030 -0.02222 -0.02249 1.95596 A11 1.89687 0.00289 0.00351 0.01064 0.01442 1.91130 A12 1.90491 0.00236 -0.00930 0.00113 -0.00832 1.89659 A13 1.89565 0.00219 0.01149 0.00972 0.02135 1.91700 A14 1.89451 0.00095 -0.00193 0.00166 -0.00049 1.89401 A15 1.89173 -0.00197 -0.00397 -0.00018 -0.00417 1.88756 A16 1.97845 -0.00634 -0.00030 -0.02222 -0.02249 1.95596 A17 1.89565 0.00219 0.01149 0.00972 0.02135 1.91700 A18 1.89451 0.00095 -0.00193 0.00166 -0.00049 1.89401 A19 1.89687 0.00289 0.00351 0.01064 0.01442 1.91130 A20 1.90491 0.00236 -0.00930 0.00113 -0.00832 1.89659 A21 1.89173 -0.00197 -0.00397 -0.00018 -0.00417 1.88756 A22 2.16813 0.00229 0.00495 0.01391 0.01863 2.18676 A23 2.09175 -0.00127 0.00091 0.00801 0.00868 2.10043 A24 2.02192 -0.00095 -0.00545 -0.02025 -0.02594 1.99599 D1 3.09451 0.00100 0.02611 0.01947 0.04583 3.14033 D2 0.01166 -0.00039 -0.00231 -0.01538 -0.01794 -0.00628 D3 -0.07944 0.00250 0.01043 0.06042 0.07109 -0.00834 D4 3.12090 0.00111 -0.01800 0.02557 0.00733 3.12823 D5 -3.09451 -0.00100 -0.02611 -0.01947 -0.04583 -3.14033 D6 -0.01166 0.00039 0.00231 0.01538 0.01794 0.00628 D7 0.07944 -0.00250 -0.01043 -0.06042 -0.07109 0.00834 D8 -3.12090 -0.00111 0.01800 -0.02557 -0.00733 -3.12823 D9 -2.20207 0.00025 -0.02114 0.08231 0.06107 -2.14099 D10 -0.09257 0.00093 -0.00405 0.08767 0.08345 -0.00912 D11 1.96738 0.00157 -0.01205 0.09419 0.08190 2.04928 D12 0.99614 -0.00108 -0.04847 0.04792 -0.00030 0.99584 D13 3.10564 -0.00039 -0.03138 0.05328 0.02207 3.12772 D14 -1.11760 0.00024 -0.03937 0.05980 0.02053 -1.09707 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03140 0.00109 0.01270 0.00589 0.01842 -1.01298 D17 1.02201 0.00048 0.01327 0.01199 0.02517 1.04718 D18 1.03140 -0.00109 -0.01270 -0.00589 -0.01842 1.01298 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08818 -0.00061 0.00058 0.00610 0.00675 -1.08144 D21 -1.02201 -0.00048 -0.01327 -0.01199 -0.02517 -1.04718 D22 1.08818 0.00061 -0.00058 -0.00610 -0.00675 1.08144 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.20207 -0.00025 0.02114 -0.08231 -0.06107 2.14099 D25 -0.99614 0.00108 0.04847 -0.04792 0.00030 -0.99584 D26 0.09257 -0.00093 0.00405 -0.08767 -0.08345 0.00912 D27 -3.10564 0.00039 0.03138 -0.05328 -0.02207 -3.12772 D28 -1.96738 -0.00157 0.01205 -0.09419 -0.08190 -2.04928 D29 1.11760 -0.00024 0.03937 -0.05980 -0.02053 1.09707 Item Value Threshold Converged? Maximum Force 0.007116 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.083347 0.001800 NO RMS Displacement 0.034687 0.001200 NO Predicted change in Energy=-1.457061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603318 -1.492819 -0.230138 2 6 0 2.603568 1.493081 0.201721 3 6 0 1.821300 0.597452 -0.343657 4 6 0 0.305663 0.636153 -0.334486 5 6 0 -0.305413 -0.635891 0.306069 6 6 0 -1.821050 -0.597190 0.315240 7 1 0 -3.673894 -1.416687 -0.193008 8 1 0 3.674144 1.416949 0.164591 9 1 0 2.241057 -0.257339 -0.847885 10 1 0 -0.031015 1.516689 0.202308 11 1 0 0.031265 -1.516427 -0.230726 12 1 0 -2.240807 0.257601 0.819468 13 1 0 -2.206256 -2.346935 -0.748531 14 1 0 2.206506 2.347198 0.720114 15 1 0 0.047111 -0.709331 1.332245 16 1 0 -0.046861 0.709593 -1.360662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.017788 0.000000 3 C 4.894831 1.308255 0.000000 4 C 3.606325 2.510421 1.516160 0.000000 5 C 2.510421 3.606325 2.542870 1.549781 0.000000 6 C 1.308255 4.894831 3.889478 2.542870 1.516160 7 H 1.073922 6.930303 5.854624 4.480072 3.493622 8 H 6.930303 1.073922 2.088761 3.493622 4.480072 9 H 5.037459 2.072934 1.077548 2.192637 2.821244 10 H 3.982574 2.634690 2.138726 1.084824 2.172478 11 H 2.634690 3.982574 2.772267 2.172478 1.084824 12 H 2.072934 5.037459 4.238995 2.821244 2.192637 13 H 1.075130 6.227609 5.005452 3.921733 2.766416 14 H 6.227609 1.075130 2.083651 2.766416 3.921733 15 H 3.174850 3.558677 2.768407 2.157585 1.087522 16 H 3.558677 3.174850 2.130001 1.087522 2.157585 6 7 8 9 10 6 C 0.000000 7 H 2.088761 0.000000 8 H 5.854624 7.883594 0.000000 9 H 4.238995 6.062970 2.425302 0.000000 10 H 2.772267 4.693777 3.706694 3.067963 0.000000 11 H 2.138726 3.706694 4.693777 2.617130 3.064505 12 H 1.077548 2.425302 6.062970 4.809609 2.617130 13 H 2.083651 1.824261 7.041288 4.914761 4.534684 14 H 5.005452 7.041288 1.824261 3.040300 2.442206 15 H 2.130001 4.083214 4.363468 3.125806 2.497605 16 H 2.768407 4.363468 4.083214 2.536232 1.759128 11 12 13 14 15 11 H 0.000000 12 H 3.067963 0.000000 13 H 2.442206 3.040300 0.000000 14 H 4.534684 4.914761 6.607895 0.000000 15 H 1.759128 2.536232 3.476930 3.792105 0.000000 16 H 2.497605 3.125806 3.792105 3.476930 3.045313 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603443 -1.492950 -0.215929 2 6 0 2.603443 1.492950 0.215929 3 6 0 1.821175 0.597321 -0.329449 4 6 0 0.305538 0.636022 -0.320278 5 6 0 -0.305538 -0.636022 0.320278 6 6 0 -1.821175 -0.597321 0.329449 7 1 0 -3.674019 -1.416818 -0.178800 8 1 0 3.674019 1.416818 0.178800 9 1 0 2.240932 -0.257470 -0.833676 10 1 0 -0.031140 1.516558 0.216517 11 1 0 0.031140 -1.516558 -0.216517 12 1 0 -2.240932 0.257470 0.833676 13 1 0 -2.206381 -2.347067 -0.734322 14 1 0 2.206381 2.347067 0.734322 15 1 0 0.046986 -0.709462 1.346454 16 1 0 -0.046986 0.709462 -1.346454 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8917678 1.3349805 1.3119701 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 212.5113565941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.691935419 A.U. after 10 cycles Convg = 0.4003D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005324927 -0.007029886 -0.005596605 2 6 0.005324927 0.007029886 0.005596605 3 6 -0.009859669 -0.010438296 -0.004362785 4 6 0.003440313 0.001247924 -0.002175001 5 6 -0.003440313 -0.001247924 0.002175001 6 6 0.009859669 0.010438296 0.004362785 7 1 0.000479968 0.000265153 0.000254244 8 1 -0.000479968 -0.000265153 -0.000254244 9 1 0.001554772 0.001055772 -0.000159140 10 1 -0.001106952 -0.000235076 -0.000531163 11 1 0.001106952 0.000235076 0.000531163 12 1 -0.001554772 -0.001055772 0.000159140 13 1 -0.000457853 -0.000283490 0.000421412 14 1 0.000457853 0.000283490 -0.000421412 15 1 0.001247825 -0.000403760 -0.001396755 16 1 -0.001247825 0.000403760 0.001396755 ------------------------------------------------------------------- Cartesian Forces: Max 0.010438296 RMS 0.003883988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010047421 RMS 0.002021303 Search for a local minimum. Step number 40 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 38 39 40 DE= -8.75D-04 DEPred=-1.46D-03 R= 6.00D-01 SS= 1.41D+00 RLast= 2.49D-01 DXNew= 4.7568D-01 7.4608D-01 Trust test= 6.00D-01 RLast= 2.49D-01 DXMaxT set to 4.76D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00237 0.00544 0.01279 Eigenvalues --- 0.02321 0.02681 0.02682 0.03209 0.04028 Eigenvalues --- 0.04349 0.04541 0.05334 0.07772 0.09103 Eigenvalues --- 0.12490 0.12694 0.13292 0.13922 0.15234 Eigenvalues --- 0.16000 0.16000 0.16000 0.17643 0.19631 Eigenvalues --- 0.21989 0.22000 0.28519 0.28575 0.31008 Eigenvalues --- 0.34512 0.36532 0.37113 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37556 Eigenvalues --- 0.53930 0.665481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.81766750D-03 EMin= 5.72783381D-06 Quartic linear search produced a step of -0.11485. Maximum step size ( 0.476) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.07407496 RMS(Int)= 0.00537244 Iteration 2 RMS(Cart)= 0.00449318 RMS(Int)= 0.00217553 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.00217549 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00217549 ClnCor: largest displacement from symmetrization is 5.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47224 0.01005 0.00078 0.03760 0.03838 2.51062 R2 2.02942 -0.00045 0.00106 -0.00894 -0.00788 2.02153 R3 2.03170 -0.00015 -0.00030 -0.00351 -0.00381 2.02789 R4 2.47224 0.01005 0.00078 0.03760 0.03838 2.51062 R5 2.02942 -0.00045 0.00106 -0.00894 -0.00788 2.02153 R6 2.03170 -0.00015 -0.00030 -0.00351 -0.00381 2.02789 R7 2.86513 -0.00294 -0.00298 -0.03352 -0.03650 2.82863 R8 2.03627 -0.00016 -0.00080 0.00090 0.00011 2.03638 R9 2.92866 -0.00113 0.00146 0.01063 0.01210 2.94076 R10 2.05002 -0.00011 0.00071 -0.01695 -0.01624 2.03378 R11 2.05512 -0.00089 0.00058 -0.02924 -0.02865 2.02647 R12 2.86513 -0.00294 -0.00298 -0.03352 -0.03650 2.82863 R13 2.05002 -0.00011 0.00071 -0.01695 -0.01624 2.03378 R14 2.05512 -0.00089 0.00058 -0.02924 -0.02865 2.02647 R15 2.03627 -0.00016 -0.00080 0.00090 0.00011 2.03638 A1 2.13310 -0.00083 -0.00225 -0.02243 -0.03070 2.10241 A2 2.12238 0.00086 0.00014 0.01914 0.01327 2.13565 A3 2.02768 -0.00003 0.00206 0.00451 0.00044 2.02812 A4 2.13310 -0.00083 -0.00225 -0.02243 -0.03070 2.10241 A5 2.12238 0.00086 0.00014 0.01914 0.01327 2.13565 A6 2.02768 -0.00003 0.00206 0.00451 0.00044 2.02812 A7 2.18676 -0.00151 -0.00214 -0.01791 -0.02002 2.16673 A8 2.10043 -0.00102 -0.00100 -0.04829 -0.04926 2.05117 A9 1.99599 0.00253 0.00298 0.06624 0.06924 2.06523 A10 1.95596 -0.00275 0.00258 -0.09473 -0.09155 1.86441 A11 1.91130 0.00142 -0.00166 0.04796 0.04224 1.95353 A12 1.89659 0.00178 0.00096 0.09137 0.09178 1.98837 A13 1.91700 0.00006 -0.00245 -0.02985 -0.03202 1.88498 A14 1.89401 0.00043 0.00006 0.01189 0.01446 1.90848 A15 1.88756 -0.00087 0.00048 -0.02372 -0.02575 1.86182 A16 1.95596 -0.00275 0.00258 -0.09473 -0.09155 1.86441 A17 1.91700 0.00006 -0.00245 -0.02985 -0.03202 1.88498 A18 1.89401 0.00043 0.00006 0.01189 0.01446 1.90848 A19 1.91130 0.00142 -0.00166 0.04796 0.04224 1.95353 A20 1.89659 0.00178 0.00096 0.09137 0.09178 1.98837 A21 1.88756 -0.00087 0.00048 -0.02372 -0.02575 1.86182 A22 2.18676 -0.00151 -0.00214 -0.01791 -0.02002 2.16673 A23 2.10043 -0.00102 -0.00100 -0.04829 -0.04926 2.05117 A24 1.99599 0.00253 0.00298 0.06624 0.06924 2.06523 D1 3.14033 -0.00010 -0.00526 -0.04860 -0.05310 3.08723 D2 -0.00628 -0.00003 0.00206 -0.03949 -0.03718 -0.04346 D3 -0.00834 0.00040 -0.00817 0.16706 0.15864 0.15030 D4 3.12823 0.00048 -0.00084 0.17617 0.17456 -2.98039 D5 -3.14033 0.00010 0.00526 0.04860 0.05310 -3.08723 D6 0.00628 0.00003 -0.00206 0.03949 0.03718 0.04346 D7 0.00834 -0.00040 0.00817 -0.16706 -0.15864 -0.15030 D8 -3.12823 -0.00048 0.00084 -0.17617 -0.17456 2.98039 D9 -2.14099 0.00047 -0.00701 -0.00797 -0.01548 -2.15647 D10 -0.00912 -0.00032 -0.00958 -0.07606 -0.08753 -0.09665 D11 2.04928 0.00047 -0.00941 -0.02427 -0.03179 2.01748 D12 0.99584 0.00053 0.00003 0.00038 0.00026 0.99610 D13 3.12772 -0.00025 -0.00254 -0.06771 -0.07179 3.05592 D14 -1.09707 0.00053 -0.00236 -0.01591 -0.01605 -1.11313 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01298 -0.00002 -0.00212 -0.02410 -0.02439 -1.03737 D17 1.04718 -0.00079 -0.00289 -0.06280 -0.06498 0.98219 D18 1.01298 0.00002 0.00212 0.02410 0.02439 1.03737 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.08144 -0.00077 -0.00077 -0.03870 -0.04059 -1.12203 D21 -1.04718 0.00079 0.00289 0.06280 0.06498 -0.98219 D22 1.08144 0.00077 0.00077 0.03870 0.04059 1.12203 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 2.14099 -0.00047 0.00701 0.00797 0.01548 2.15647 D25 -0.99584 -0.00053 -0.00003 -0.00038 -0.00026 -0.99610 D26 0.00912 0.00032 0.00958 0.07606 0.08753 0.09665 D27 -3.12772 0.00025 0.00254 0.06771 0.07179 -3.05592 D28 -2.04928 -0.00047 0.00941 0.02427 0.03179 -2.01748 D29 1.09707 -0.00053 0.00236 0.01591 0.01605 1.11313 Item Value Threshold Converged? Maximum Force 0.010047 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.183801 0.001800 NO RMS Displacement 0.074687 0.001200 NO Predicted change in Energy=-2.662900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562760 -1.456230 -0.277719 2 6 0 2.563010 1.456492 0.249302 3 6 0 1.765522 0.557997 -0.317974 4 6 0 0.271866 0.653691 -0.337383 5 6 0 -0.271616 -0.653429 0.308966 6 6 0 -1.765272 -0.557735 0.289556 7 1 0 -3.625781 -1.354858 -0.213886 8 1 0 3.626031 1.355120 0.185469 9 1 0 2.230204 -0.285611 -0.801323 10 1 0 -0.085171 1.485779 0.244364 11 1 0 0.085421 -1.485517 -0.272781 12 1 0 -2.229954 0.285873 0.772906 13 1 0 -2.197764 -2.393581 -0.651509 14 1 0 2.198014 2.393843 0.623091 15 1 0 0.144375 -0.763671 1.291185 16 1 0 -0.144125 0.763934 -1.319602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.919056 0.000000 3 C 4.774176 1.328564 0.000000 4 C 3.534181 2.497605 1.496844 0.000000 5 C 2.497605 3.534181 2.451640 1.556182 0.000000 6 C 1.328564 4.774176 3.752394 2.451640 1.496844 7 H 1.069750 6.813176 5.721538 4.386477 3.466381 8 H 6.813176 1.069750 2.085750 3.466381 4.386477 9 H 4.961554 2.061430 1.077604 2.220949 2.761727 10 H 3.881551 2.648348 2.145243 1.076233 2.148290 11 H 2.648348 3.881551 2.645890 2.148290 1.076233 12 H 2.061430 4.961554 4.150650 2.761727 2.220949 13 H 1.073112 6.188658 4.952847 3.934923 2.767794 14 H 6.188658 1.073112 2.107839 2.767794 3.934923 15 H 3.204634 3.444480 2.638999 2.162731 1.072360 16 H 3.444480 3.204634 2.166199 1.072360 2.162731 6 7 8 9 10 6 C 0.000000 7 H 2.085750 0.000000 8 H 5.721538 7.751919 0.000000 9 H 4.150650 5.981716 2.369407 0.000000 10 H 2.645890 4.562360 3.713969 3.097135 0.000000 11 H 2.145243 3.713969 4.562360 2.513807 3.020786 12 H 1.077604 2.369407 5.981716 4.764220 2.513807 13 H 2.107839 1.819257 6.976380 4.906412 4.507225 14 H 4.952847 6.976380 1.819257 3.034710 2.486151 15 H 2.166199 4.102294 4.223010 2.992961 2.491697 16 H 2.638999 4.223010 4.102294 2.647185 1.723522 11 12 13 14 15 11 H 0.000000 12 H 3.097135 0.000000 13 H 2.486151 3.034710 0.000000 14 H 4.507225 4.906412 6.623209 0.000000 15 H 1.723522 2.647185 3.451996 3.825400 0.000000 16 H 2.491697 2.992961 3.825400 3.451996 3.038588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562885 -1.456361 -0.263511 2 6 0 2.562885 1.456361 0.263511 3 6 0 1.765397 0.557866 -0.303765 4 6 0 0.271741 0.653560 -0.323174 5 6 0 -0.271741 -0.653560 0.323174 6 6 0 -1.765397 -0.557866 0.303765 7 1 0 -3.625906 -1.354989 -0.199678 8 1 0 3.625906 1.354989 0.199678 9 1 0 2.230079 -0.285742 -0.787114 10 1 0 -0.085296 1.485648 0.258573 11 1 0 0.085296 -1.485648 -0.258573 12 1 0 -2.230079 0.285742 0.787114 13 1 0 -2.197889 -2.393712 -0.637300 14 1 0 2.197889 2.393712 0.637300 15 1 0 0.144250 -0.763802 1.305393 16 1 0 -0.144250 0.763802 -1.305393 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3863447 1.3914568 1.3638409 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 214.2415259105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.684659800 A.U. after 11 cycles Convg = 0.3042D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007214681 0.004522857 0.020535192 2 6 -0.007214681 -0.004522857 -0.020535192 3 6 0.019619757 0.025951987 0.002152026 4 6 0.007318261 -0.015238556 0.014333335 5 6 -0.007318261 0.015238556 -0.014333335 6 6 -0.019619757 -0.025951987 -0.002152026 7 1 -0.003483452 0.001391585 -0.004928820 8 1 0.003483452 -0.001391585 0.004928820 9 1 -0.005775142 -0.002758498 0.001399307 10 1 0.003368278 0.006629507 0.003618627 11 1 -0.003368278 -0.006629507 -0.003618627 12 1 0.005775142 0.002758498 -0.001399307 13 1 0.001976674 0.002723736 -0.007206074 14 1 -0.001976674 -0.002723736 0.007206074 15 1 -0.001190871 0.003047262 0.010298865 16 1 0.001190871 -0.003047262 -0.010298865 ------------------------------------------------------------------- Cartesian Forces: Max 0.025951987 RMS 0.009954452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022243972 RMS 0.006446248 Search for a local minimum. Step number 41 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 38 39 41 40 DE= 7.28D-03 DEPred=-2.66D-03 R=-2.73D+00 Trust test=-2.73D+00 RLast= 4.77D-01 DXMaxT set to 2.38D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00237 0.01206 0.02193 Eigenvalues --- 0.02681 0.02804 0.02864 0.04414 0.04497 Eigenvalues --- 0.04507 0.05101 0.05524 0.07946 0.08182 Eigenvalues --- 0.11960 0.12122 0.13603 0.14079 0.15591 Eigenvalues --- 0.15999 0.16000 0.16000 0.19447 0.21801 Eigenvalues --- 0.22000 0.23068 0.28519 0.30096 0.33278 Eigenvalues --- 0.35063 0.36519 0.37120 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37487 Eigenvalues --- 0.53930 0.649851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04331639D-03 EMin= 6.02166462D-06 Quartic linear search produced a step of -0.84909. Maximum step size ( 0.238) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.08533749 RMS(Int)= 0.00554446 Iteration 2 RMS(Cart)= 0.00520089 RMS(Int)= 0.00026891 Iteration 3 RMS(Cart)= 0.00001628 RMS(Int)= 0.00026853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026853 ClnCor: largest displacement from symmetrization is 5.75D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51062 -0.01285 -0.03259 0.00127 -0.03132 2.47930 R2 2.02153 0.00330 0.00669 0.00048 0.00717 2.02871 R3 2.02789 0.00080 0.00324 -0.00016 0.00308 2.03097 R4 2.51062 -0.01285 -0.03259 0.00127 -0.03132 2.47930 R5 2.02153 0.00330 0.00669 0.00048 0.00717 2.02871 R6 2.02789 0.00080 0.00324 -0.00016 0.00308 2.03097 R7 2.82863 0.00713 0.03099 -0.00370 0.02729 2.85592 R8 2.03638 -0.00096 -0.00009 -0.00059 -0.00068 2.03569 R9 2.94076 0.00826 -0.01027 0.00270 -0.00757 2.93319 R10 2.03378 0.00596 0.01379 0.00034 0.01412 2.04791 R11 2.02647 0.00866 0.02433 -0.00024 0.02408 2.05055 R12 2.82863 0.00713 0.03099 -0.00370 0.02729 2.85592 R13 2.03378 0.00596 0.01379 0.00034 0.01412 2.04791 R14 2.02647 0.00866 0.02433 -0.00024 0.02408 2.05055 R15 2.03638 -0.00096 -0.00009 -0.00059 -0.00068 2.03569 A1 2.10241 0.00340 0.02606 -0.00111 0.02551 2.12792 A2 2.13565 -0.00122 -0.01127 0.00077 -0.00994 2.12571 A3 2.02812 -0.00031 -0.00037 0.00109 0.00127 2.02939 A4 2.10241 0.00340 0.02606 -0.00111 0.02551 2.12792 A5 2.13565 -0.00122 -0.01127 0.00077 -0.00994 2.12571 A6 2.02812 -0.00031 -0.00037 0.00109 0.00127 2.02939 A7 2.16673 0.00417 0.01700 -0.00163 0.01538 2.18212 A8 2.05117 0.00386 0.04182 -0.00147 0.04036 2.09153 A9 2.06523 -0.00802 -0.05879 0.00309 -0.05569 2.00954 A10 1.86441 0.02224 0.07773 -0.00043 0.07728 1.94169 A11 1.95353 -0.00892 -0.03586 -0.00034 -0.03550 1.91803 A12 1.98837 -0.00894 -0.07793 0.00445 -0.07342 1.91495 A13 1.88498 -0.00285 0.02719 -0.00256 0.02466 1.90964 A14 1.90848 -0.00714 -0.01228 -0.00053 -0.01323 1.89525 A15 1.86182 0.00537 0.02186 -0.00093 0.02137 1.88319 A16 1.86441 0.02224 0.07773 -0.00043 0.07728 1.94169 A17 1.88498 -0.00285 0.02719 -0.00256 0.02466 1.90964 A18 1.90848 -0.00714 -0.01228 -0.00053 -0.01323 1.89525 A19 1.95353 -0.00892 -0.03586 -0.00034 -0.03550 1.91803 A20 1.98837 -0.00894 -0.07793 0.00445 -0.07342 1.91495 A21 1.86182 0.00537 0.02186 -0.00093 0.02137 1.88319 A22 2.16673 0.00417 0.01700 -0.00163 0.01538 2.18212 A23 2.05117 0.00386 0.04182 -0.00147 0.04036 2.09153 A24 2.06523 -0.00802 -0.05879 0.00309 -0.05569 2.00954 D1 3.08723 0.00515 0.04509 0.00182 0.04683 3.13407 D2 -0.04346 0.00346 0.03157 0.00356 0.03520 -0.00826 D3 0.15030 -0.00594 -0.13470 -0.00271 -0.13747 0.01282 D4 -2.98039 -0.00764 -0.14822 -0.00097 -0.14911 -3.12950 D5 -3.08723 -0.00515 -0.04509 -0.00182 -0.04683 -3.13407 D6 0.04346 -0.00346 -0.03157 -0.00356 -0.03520 0.00826 D7 -0.15030 0.00594 0.13470 0.00271 0.13747 -0.01282 D8 2.98039 0.00764 0.14822 0.00097 0.14911 3.12950 D9 -2.15647 0.00004 0.01314 0.06938 0.08263 -2.07384 D10 -0.09665 0.00533 0.07432 0.06581 0.14049 0.04383 D11 2.01748 -0.00098 0.02700 0.06760 0.09429 2.11177 D12 0.99610 -0.00174 -0.00022 0.07116 0.07094 1.06705 D13 3.05592 0.00355 0.06096 0.06759 0.12880 -3.09846 D14 -1.11313 -0.00276 0.01363 0.06938 0.08260 -1.03053 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03737 0.00026 0.02071 -0.00204 0.01835 -1.01902 D17 0.98219 0.00127 0.05518 -0.00483 0.05022 1.03241 D18 1.03737 -0.00026 -0.02071 0.00204 -0.01835 1.01902 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.12203 0.00102 0.03447 -0.00279 0.03187 -1.09016 D21 -0.98219 -0.00127 -0.05518 0.00483 -0.05022 -1.03241 D22 1.12203 -0.00102 -0.03447 0.00279 -0.03187 1.09016 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.15647 -0.00004 -0.01314 -0.06938 -0.08263 2.07384 D25 -0.99610 0.00174 0.00022 -0.07116 -0.07094 -1.06705 D26 0.09665 -0.00533 -0.07432 -0.06581 -0.14049 -0.04383 D27 -3.05592 -0.00355 -0.06096 -0.06759 -0.12880 3.09846 D28 -2.01748 0.00098 -0.02700 -0.06760 -0.09429 -2.11177 D29 1.11313 0.00276 -0.01363 -0.06938 -0.08260 1.03053 Item Value Threshold Converged? Maximum Force 0.022244 0.000450 NO RMS Force 0.006446 0.000300 NO Maximum Displacement 0.232434 0.001800 NO RMS Displacement 0.085327 0.001200 NO Predicted change in Energy=-5.461401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585594 -1.471883 -0.246716 2 6 0 2.585844 1.472145 0.218299 3 6 0 1.807689 0.589923 -0.362628 4 6 0 0.296926 0.629458 -0.357969 5 6 0 -0.296676 -0.629196 0.329551 6 6 0 -1.807439 -0.589660 0.334211 7 1 0 -3.655875 -1.398754 -0.206089 8 1 0 3.656125 1.399016 0.177672 9 1 0 2.242076 -0.241097 -0.892878 10 1 0 -0.047139 1.517978 0.158337 11 1 0 0.047389 -1.517715 -0.186755 12 1 0 -2.241826 0.241359 0.864461 13 1 0 -2.186257 -2.318666 -0.774507 14 1 0 2.186507 2.318928 0.746090 15 1 0 0.071582 -0.672425 1.349340 16 1 0 -0.071332 0.672687 -1.377758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.968862 0.000000 3 C 4.854422 1.311991 0.000000 4 C 3.568884 2.506262 1.511287 0.000000 5 C 2.506262 3.568884 2.528579 1.552178 0.000000 6 C 1.311991 4.854422 3.866025 2.528579 1.511287 7 H 1.073545 6.883402 5.816344 4.445373 3.487599 8 H 6.883402 1.073545 2.088845 3.487599 4.445373 9 H 5.023819 2.070771 1.077242 2.197181 2.844331 10 H 3.942980 2.634064 2.138475 1.083706 2.168395 11 H 2.634064 3.942980 2.751677 2.168395 1.083706 12 H 2.070771 5.023819 4.245682 2.844331 2.197181 13 H 1.074743 6.174857 4.957936 3.877001 2.764737 14 H 6.174857 1.074743 2.088593 2.764737 3.877001 15 H 3.201111 3.492843 2.745619 2.158839 1.085105 16 H 3.492843 3.201111 2.137301 1.085105 2.158839 6 7 8 9 10 6 C 0.000000 7 H 2.088845 0.000000 8 H 5.816344 7.838375 0.000000 9 H 4.245682 6.049601 2.415695 0.000000 10 H 2.751677 4.654364 3.705224 3.072442 0.000000 11 H 2.138475 3.705224 4.654364 2.635340 3.056707 12 H 1.077242 2.415695 6.049601 4.840081 2.635340 13 H 2.088593 1.824586 6.990080 4.892896 4.490641 14 H 4.957936 6.990080 1.824586 3.040235 2.444616 15 H 2.137301 4.103760 4.302630 3.150339 2.496086 16 H 2.745619 4.302630 4.103760 2.534160 1.753479 11 12 13 14 15 11 H 0.000000 12 H 3.072442 0.000000 13 H 2.444616 3.040235 0.000000 14 H 4.490641 4.892896 6.552904 0.000000 15 H 1.753479 2.534160 3.509797 3.712817 0.000000 16 H 2.496086 3.150339 3.712817 3.509797 3.044145 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585719 -1.472014 -0.232508 2 6 0 2.585719 1.472014 0.232508 3 6 0 1.807564 0.589792 -0.348420 4 6 0 0.296801 0.629327 -0.343760 5 6 0 -0.296801 -0.629327 0.343760 6 6 0 -1.807564 -0.589792 0.348420 7 1 0 -3.656000 -1.398885 -0.191881 8 1 0 3.656000 1.398885 0.191881 9 1 0 2.241951 -0.241228 -0.878670 10 1 0 -0.047264 1.517847 0.172546 11 1 0 0.047264 -1.517847 -0.172546 12 1 0 -2.241951 0.241228 0.878670 13 1 0 -2.186382 -2.318797 -0.760299 14 1 0 2.186382 2.318797 0.760299 15 1 0 0.071457 -0.672556 1.363549 16 1 0 -0.071457 0.672556 -1.363549 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3754918 1.3532429 1.3333273 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 212.9723929201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.692387181 A.U. after 11 cycles Convg = 0.4180D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003035804 -0.004305272 -0.001604245 2 6 0.003035804 0.004305272 0.001604245 3 6 -0.004264469 -0.003537278 -0.003696948 4 6 0.002521637 -0.001101359 0.001318793 5 6 -0.002521637 0.001101359 -0.001318793 6 6 0.004264469 0.003537278 0.003696948 7 1 0.000098868 0.000355948 -0.000602066 8 1 -0.000098868 -0.000355948 0.000602066 9 1 0.000315097 0.000081953 0.000303638 10 1 -0.000359444 0.000741377 0.000016774 11 1 0.000359444 -0.000741377 -0.000016774 12 1 -0.000315097 -0.000081953 -0.000303638 13 1 -0.000146950 0.000212620 -0.000440468 14 1 0.000146950 -0.000212620 0.000440468 15 1 0.000467697 0.000180056 0.000212991 16 1 -0.000467697 -0.000180056 -0.000212991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004305272 RMS 0.001892254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005513709 RMS 0.001016330 Search for a local minimum. Step number 42 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 39 41 40 42 DE= -4.52D-04 DEPred=-5.46D-04 R= 8.27D-01 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 4.0000D-01 6.9188D-01 Trust test= 8.27D-01 RLast= 2.31D-01 DXMaxT set to 4.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00237 0.00237 0.01265 0.02007 Eigenvalues --- 0.02681 0.02683 0.02754 0.04107 0.04149 Eigenvalues --- 0.04501 0.05140 0.05367 0.08413 0.08951 Eigenvalues --- 0.12412 0.12607 0.13735 0.14167 0.15461 Eigenvalues --- 0.16000 0.16000 0.16000 0.19510 0.21810 Eigenvalues --- 0.21960 0.22000 0.28519 0.29400 0.32414 Eigenvalues --- 0.34693 0.36538 0.37120 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37278 0.37484 Eigenvalues --- 0.53930 0.604291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.58735886D-04 EMin= 1.79740953D-05 Quartic linear search produced a step of 0.20784. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.07129593 RMS(Int)= 0.00181761 Iteration 2 RMS(Cart)= 0.00245091 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00002042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002042 ClnCor: largest displacement from symmetrization is 1.35D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47930 0.00551 0.00147 -0.00194 -0.00047 2.47883 R2 2.02871 -0.00010 -0.00015 0.00152 0.00138 2.03008 R3 2.03097 -0.00001 -0.00015 0.00000 -0.00015 2.03082 R4 2.47930 0.00551 0.00147 -0.00194 -0.00047 2.47883 R5 2.02871 -0.00010 -0.00015 0.00152 0.00138 2.03008 R6 2.03097 -0.00001 -0.00015 0.00000 -0.00015 2.03082 R7 2.85592 -0.00087 -0.00191 -0.00254 -0.00446 2.85146 R8 2.03569 -0.00009 -0.00012 -0.00097 -0.00109 2.03460 R9 2.93319 -0.00006 0.00094 0.00284 0.00378 2.93698 R10 2.04791 0.00073 -0.00044 0.00196 0.00152 2.04943 R11 2.05055 0.00035 -0.00095 0.00190 0.00095 2.05150 R12 2.85592 -0.00087 -0.00191 -0.00254 -0.00446 2.85146 R13 2.04791 0.00073 -0.00044 0.00196 0.00152 2.04943 R14 2.05055 0.00035 -0.00095 0.00190 0.00095 2.05150 R15 2.03569 -0.00009 -0.00012 -0.00097 -0.00109 2.03460 A1 2.12792 -0.00008 -0.00108 0.00007 -0.00108 2.12684 A2 2.12571 0.00022 0.00069 -0.00185 -0.00122 2.12449 A3 2.02939 -0.00012 0.00036 0.00217 0.00246 2.03185 A4 2.12792 -0.00008 -0.00108 0.00007 -0.00108 2.12684 A5 2.12571 0.00022 0.00069 -0.00185 -0.00122 2.12449 A6 2.02939 -0.00012 0.00036 0.00217 0.00246 2.03185 A7 2.18212 -0.00045 -0.00097 -0.00151 -0.00248 2.17964 A8 2.09153 -0.00017 -0.00185 0.00273 0.00088 2.09242 A9 2.00954 0.00061 0.00282 -0.00122 0.00160 2.01113 A10 1.94169 0.00075 -0.00297 0.00668 0.00371 1.94541 A11 1.91803 -0.00021 0.00140 -0.00481 -0.00343 1.91459 A12 1.91495 0.00003 0.00382 -0.00226 0.00155 1.91651 A13 1.90964 -0.00009 -0.00153 -0.00048 -0.00201 1.90763 A14 1.89525 -0.00049 0.00026 -0.00153 -0.00126 1.89399 A15 1.88319 0.00000 -0.00091 0.00233 0.00140 1.88459 A16 1.94169 0.00075 -0.00297 0.00668 0.00371 1.94541 A17 1.90964 -0.00009 -0.00153 -0.00048 -0.00201 1.90763 A18 1.89525 -0.00049 0.00026 -0.00153 -0.00126 1.89399 A19 1.91803 -0.00021 0.00140 -0.00481 -0.00343 1.91459 A20 1.91495 0.00003 0.00382 -0.00226 0.00155 1.91651 A21 1.88319 0.00000 -0.00091 0.00233 0.00140 1.88459 A22 2.18212 -0.00045 -0.00097 -0.00151 -0.00248 2.17964 A23 2.09153 -0.00017 -0.00185 0.00273 0.00088 2.09242 A24 2.00954 0.00061 0.00282 -0.00122 0.00160 2.01113 D1 3.13407 0.00080 -0.00130 0.00884 0.00754 -3.14158 D2 -0.00826 0.00041 -0.00041 0.00853 0.00811 -0.00015 D3 0.01282 -0.00022 0.00440 -0.01487 -0.01047 0.00236 D4 -3.12950 -0.00061 0.00529 -0.01518 -0.00989 -3.13939 D5 -3.13407 -0.00080 0.00130 -0.00884 -0.00754 3.14158 D6 0.00826 -0.00041 0.00041 -0.00853 -0.00811 0.00015 D7 -0.01282 0.00022 -0.00440 0.01487 0.01047 -0.00236 D8 3.12950 0.00061 -0.00529 0.01518 0.00989 3.13939 D9 -2.07384 0.00019 0.01396 0.11519 0.12915 -1.94469 D10 0.04383 0.00043 0.01101 0.11575 0.12674 0.17057 D11 2.11177 0.00032 0.01299 0.11431 0.12731 2.23908 D12 1.06705 -0.00018 0.01480 0.11490 0.12970 1.19675 D13 -3.09846 0.00006 0.01185 0.11545 0.12729 -2.97117 D14 -1.03053 -0.00006 0.01383 0.11402 0.12786 -0.90266 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01902 0.00016 -0.00126 -0.00200 -0.00325 -1.02227 D17 1.03241 -0.00018 -0.00307 -0.00036 -0.00342 1.02899 D18 1.01902 -0.00016 0.00126 0.00200 0.00325 1.02227 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09016 -0.00034 -0.00181 0.00164 -0.00017 -1.09033 D21 -1.03241 0.00018 0.00307 0.00036 0.00342 -1.02899 D22 1.09016 0.00034 0.00181 -0.00164 0.00017 1.09033 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.07384 -0.00019 -0.01396 -0.11519 -0.12915 1.94469 D25 -1.06705 0.00018 -0.01480 -0.11490 -0.12970 -1.19675 D26 -0.04383 -0.00043 -0.01101 -0.11575 -0.12674 -0.17057 D27 3.09846 -0.00006 -0.01185 -0.11545 -0.12729 2.97117 D28 -2.11177 -0.00032 -0.01299 -0.11431 -0.12731 -2.23908 D29 1.03053 0.00006 -0.01383 -0.11402 -0.12786 0.90266 Item Value Threshold Converged? Maximum Force 0.005514 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.178909 0.001800 NO RMS Displacement 0.071480 0.001200 NO Predicted change in Energy=-1.971579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563143 -1.444486 -0.261902 2 6 0 2.563393 1.444748 0.233484 3 6 0 1.799503 0.590499 -0.404788 4 6 0 0.290711 0.609848 -0.398493 5 6 0 -0.290461 -0.609586 0.370076 6 6 0 -1.799253 -0.590237 0.376371 7 1 0 -3.635098 -1.385212 -0.223643 8 1 0 3.635348 1.385474 0.195225 9 1 0 2.245932 -0.197392 -0.987139 10 1 0 -0.061200 1.525671 0.063663 11 1 0 0.061450 -1.525409 -0.092080 12 1 0 -2.245682 0.197654 0.958722 13 1 0 -2.149141 -2.243096 -0.849885 14 1 0 2.149391 2.243358 0.821468 15 1 0 0.082026 -0.584058 1.389461 16 1 0 -0.081776 0.584320 -1.417878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.905459 0.000000 3 C 4.816042 1.311739 0.000000 4 C 3.519009 2.502306 1.508929 0.000000 5 C 2.502306 3.519009 2.531515 1.554181 0.000000 6 C 1.311739 4.816042 3.867220 2.531515 1.508929 7 H 1.074274 6.829270 5.785424 4.407132 3.484349 8 H 6.829270 1.074274 2.088619 3.484349 4.407132 9 H 5.020798 2.070586 1.076664 2.195684 2.906068 10 H 3.897119 2.631326 2.134527 1.084510 2.169279 11 H 2.631326 3.897119 2.756026 2.169279 1.084510 12 H 2.070586 5.020798 4.286842 2.906068 2.195684 13 H 1.074663 6.081271 4.880488 3.780995 2.758868 14 H 6.081271 1.074663 2.087599 2.758868 3.780995 15 H 3.234850 3.407274 2.747479 2.160032 1.085608 16 H 3.407274 3.234850 2.136726 1.085608 2.160032 6 7 8 9 10 6 C 0.000000 7 H 2.088619 0.000000 8 H 5.785424 7.791760 0.000000 9 H 4.286842 6.048170 2.415352 0.000000 10 H 2.756026 4.618282 3.701544 3.065288 0.000000 11 H 2.134527 3.701544 4.618282 2.708639 3.057513 12 H 1.076664 2.415352 6.048170 4.910911 2.708639 13 H 2.087599 1.826530 6.907901 4.849785 4.404279 14 H 4.880488 6.907901 1.826530 3.039349 2.444598 15 H 2.136726 4.130492 4.234542 3.237318 2.495838 16 H 2.747479 4.234542 4.130492 2.492957 1.755428 11 12 13 14 15 11 H 0.000000 12 H 3.065288 0.000000 13 H 2.444598 3.039349 0.000000 14 H 4.404279 4.849785 6.434211 0.000000 15 H 1.755428 2.492957 3.570040 3.548365 0.000000 16 H 2.495838 3.237318 3.548365 3.570040 3.045175 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563268 -1.444617 -0.247693 2 6 0 2.563268 1.444617 0.247693 3 6 0 1.799378 0.590368 -0.390580 4 6 0 0.290586 0.609717 -0.384285 5 6 0 -0.290586 -0.609717 0.384285 6 6 0 -1.799378 -0.590368 0.390580 7 1 0 -3.635223 -1.385343 -0.209434 8 1 0 3.635223 1.385343 0.209434 9 1 0 2.245807 -0.197523 -0.972931 10 1 0 -0.061325 1.525540 0.077871 11 1 0 0.061325 -1.525540 -0.077871 12 1 0 -2.245807 0.197523 0.972931 13 1 0 -2.149266 -2.243227 -0.835677 14 1 0 2.149266 2.243227 0.835677 15 1 0 0.081901 -0.584189 1.403669 16 1 0 -0.081901 0.584189 -1.403669 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6254721 1.3730129 1.3567121 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 213.3526032095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.692361150 A.U. after 11 cycles Convg = 0.2877D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003797671 -0.003266355 -0.002944092 2 6 0.003797671 0.003266355 0.002944092 3 6 -0.003547316 -0.003678385 -0.004697669 4 6 0.000181667 0.000157553 0.001835205 5 6 -0.000181667 -0.000157553 -0.001835205 6 6 0.003547316 0.003678385 0.004697669 7 1 0.000642982 -0.000015564 -0.000548863 8 1 -0.000642982 0.000015564 0.000548863 9 1 0.000616333 -0.000374398 0.000489563 10 1 -0.000714780 0.000142573 -0.000277383 11 1 0.000714780 -0.000142573 0.000277383 12 1 -0.000616333 0.000374398 -0.000489563 13 1 -0.000330973 -0.000424238 0.000181235 14 1 0.000330973 0.000424238 -0.000181235 15 1 0.000399602 -0.000116263 -0.000552094 16 1 -0.000399602 0.000116263 0.000552094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697669 RMS 0.001917573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006054878 RMS 0.001114666 Search for a local minimum. Step number 43 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 39 41 40 43 42 DE= 2.60D-05 DEPred=-1.97D-04 R=-1.32D-01 Trust test=-1.32D-01 RLast= 4.44D-01 DXMaxT set to 2.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00237 0.00237 0.00603 0.01265 Eigenvalues --- 0.02524 0.02681 0.02681 0.03089 0.04091 Eigenvalues --- 0.04357 0.04859 0.05367 0.07209 0.08979 Eigenvalues --- 0.10624 0.12627 0.13110 0.13943 0.15473 Eigenvalues --- 0.16000 0.16000 0.16000 0.18640 0.21637 Eigenvalues --- 0.21969 0.22000 0.27244 0.28519 0.30501 Eigenvalues --- 0.34331 0.36523 0.37036 0.37193 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37550 Eigenvalues --- 0.45074 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.61064114D-03 EMin= 1.48575616D-03 Quartic linear search produced a step of -0.54863. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04807059 RMS(Int)= 0.00137765 Iteration 2 RMS(Cart)= 0.00143341 RMS(Int)= 0.00021679 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00021678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021678 ClnCor: largest displacement from symmetrization is 7.13D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47883 0.00605 0.00026 0.04547 0.04573 2.52456 R2 2.03008 -0.00066 -0.00076 0.00051 -0.00024 2.02984 R3 2.03082 0.00009 0.00008 -0.00299 -0.00290 2.02792 R4 2.47883 0.00605 0.00026 0.04547 0.04573 2.52456 R5 2.03008 -0.00066 -0.00076 0.00051 -0.00024 2.02984 R6 2.03082 0.00009 0.00008 -0.00299 -0.00290 2.02792 R7 2.85146 0.00056 0.00245 -0.03360 -0.03115 2.82031 R8 2.03460 0.00026 0.00060 -0.00376 -0.00316 2.03144 R9 2.93698 -0.00069 -0.00208 -0.00046 -0.00254 2.93444 R10 2.04943 0.00023 -0.00083 0.00922 0.00839 2.05781 R11 2.05150 -0.00038 -0.00052 0.00734 0.00682 2.05832 R12 2.85146 0.00056 0.00245 -0.03360 -0.03115 2.82031 R13 2.04943 0.00023 -0.00083 0.00922 0.00839 2.05781 R14 2.05150 -0.00038 -0.00052 0.00734 0.00682 2.05832 R15 2.03460 0.00026 0.00060 -0.00376 -0.00316 2.03144 A1 2.12684 0.00014 0.00059 -0.01598 -0.01571 2.11113 A2 2.12449 0.00033 0.00067 0.00725 0.00760 2.13209 A3 2.03185 -0.00047 -0.00135 0.00885 0.00718 2.03903 A4 2.12684 0.00014 0.00059 -0.01598 -0.01571 2.11113 A5 2.12449 0.00033 0.00067 0.00725 0.00760 2.13209 A6 2.03185 -0.00047 -0.00135 0.00885 0.00718 2.03903 A7 2.17964 -0.00033 0.00136 -0.01557 -0.01441 2.16522 A8 2.09242 -0.00041 -0.00048 -0.02200 -0.02268 2.06974 A9 2.01113 0.00073 -0.00088 0.03756 0.03646 2.04760 A10 1.94541 -0.00063 -0.00204 0.01769 0.01562 1.96102 A11 1.91459 0.00056 0.00188 0.00718 0.00908 1.92368 A12 1.91651 0.00046 -0.00085 0.01935 0.01860 1.93510 A13 1.90763 0.00022 0.00110 -0.00901 -0.00811 1.89952 A14 1.89399 -0.00028 0.00069 -0.01820 -0.01774 1.87625 A15 1.88459 -0.00033 -0.00077 -0.01852 -0.01957 1.86502 A16 1.94541 -0.00063 -0.00204 0.01769 0.01562 1.96102 A17 1.90763 0.00022 0.00110 -0.00901 -0.00811 1.89952 A18 1.89399 -0.00028 0.00069 -0.01820 -0.01774 1.87625 A19 1.91459 0.00056 0.00188 0.00718 0.00908 1.92368 A20 1.91651 0.00046 -0.00085 0.01935 0.01860 1.93510 A21 1.88459 -0.00033 -0.00077 -0.01852 -0.01957 1.86502 A22 2.17964 -0.00033 0.00136 -0.01557 -0.01441 2.16522 A23 2.09242 -0.00041 -0.00048 -0.02200 -0.02268 2.06974 A24 2.01113 0.00073 -0.00088 0.03756 0.03646 2.04760 D1 -3.14158 0.00065 -0.00413 0.06292 0.05842 -3.08316 D2 -0.00015 0.00010 -0.00445 0.02353 0.01943 0.01928 D3 0.00236 0.00062 0.00574 0.00262 0.00801 0.01036 D4 -3.13939 0.00007 0.00543 -0.03677 -0.03098 3.11281 D5 3.14158 -0.00065 0.00413 -0.06292 -0.05842 3.08316 D6 0.00015 -0.00010 0.00445 -0.02353 -0.01943 -0.01928 D7 -0.00236 -0.00062 -0.00574 -0.00262 -0.00801 -0.01036 D8 3.13939 -0.00007 -0.00543 0.03677 0.03098 -3.11281 D9 -1.94469 -0.00014 -0.07085 -0.00236 -0.07294 -2.01764 D10 0.17057 0.00010 -0.06953 0.00276 -0.06648 0.10410 D11 2.23908 0.00031 -0.06985 -0.00386 -0.07355 2.16553 D12 1.19675 -0.00067 -0.07116 -0.04011 -0.11148 1.08527 D13 -2.97117 -0.00042 -0.06983 -0.03499 -0.10501 -3.07618 D14 -0.90266 -0.00022 -0.07015 -0.04161 -0.11209 -1.01475 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02227 0.00044 0.00178 0.01444 0.01615 -1.00612 D17 1.02899 0.00000 0.00188 -0.02316 -0.02112 1.00787 D18 1.02227 -0.00044 -0.00178 -0.01444 -0.01615 1.00612 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09033 -0.00044 0.00010 -0.03760 -0.03726 -1.12760 D21 -1.02899 0.00000 -0.00188 0.02316 0.02112 -1.00787 D22 1.09033 0.00044 -0.00010 0.03760 0.03726 1.12760 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.94469 0.00014 0.07085 0.00236 0.07294 2.01764 D25 -1.19675 0.00067 0.07116 0.04011 0.11148 -1.08527 D26 -0.17057 -0.00010 0.06953 -0.00276 0.06648 -0.10410 D27 2.97117 0.00042 0.06983 0.03499 0.10501 3.07618 D28 -2.23908 -0.00031 0.06985 0.00386 0.07355 -2.16553 D29 0.90266 0.00022 0.07015 0.04161 0.11209 1.01475 Item Value Threshold Converged? Maximum Force 0.006055 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.116728 0.001800 NO RMS Displacement 0.047976 0.001200 NO Predicted change in Energy=-8.335482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573553 -1.477068 -0.243501 2 6 0 2.573803 1.477330 0.215084 3 6 0 1.794185 0.585334 -0.402389 4 6 0 0.302362 0.618005 -0.374361 5 6 0 -0.302112 -0.617743 0.345944 6 6 0 -1.793935 -0.585072 0.373971 7 1 0 -3.642894 -1.375964 -0.234909 8 1 0 3.643144 1.376226 0.206491 9 1 0 2.260060 -0.229849 -0.925885 10 1 0 -0.044974 1.520985 0.125432 11 1 0 0.045224 -1.520723 -0.153850 12 1 0 -2.259810 0.230111 0.897468 13 1 0 -2.169169 -2.297854 -0.804202 14 1 0 2.169419 2.298116 0.775785 15 1 0 0.104639 -0.639489 1.356128 16 1 0 -0.104389 0.639752 -1.384545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.952649 0.000000 3 C 4.832792 1.335939 0.000000 4 C 3.560525 2.499065 1.492444 0.000000 5 C 2.499065 3.560525 2.530189 1.552837 0.000000 6 C 1.335939 4.832792 3.853205 2.530189 1.492444 7 H 1.074145 6.855006 5.782437 4.422715 3.474639 8 H 6.855006 1.074145 2.101165 3.474639 4.422715 9 H 5.038354 2.077187 1.074994 2.203547 2.886648 10 H 3.939307 2.620675 2.129917 1.088949 2.165388 11 H 2.620675 3.939307 2.748838 2.165388 1.088949 12 H 2.077187 5.038354 4.272082 2.886648 2.203547 13 H 1.073127 6.147092 4.917561 3.846487 2.762519 14 H 6.147092 1.073127 2.112467 2.762519 3.846487 15 H 3.230025 3.446691 2.728944 2.148250 1.089216 16 H 3.446691 3.230025 2.138265 1.089216 2.148250 6 7 8 9 10 6 C 0.000000 7 H 2.101165 0.000000 8 H 5.782437 7.801009 0.000000 9 H 4.272082 6.052760 2.403056 0.000000 10 H 2.748838 4.633270 3.691849 3.079590 0.000000 11 H 2.129917 3.691849 4.633270 2.677292 3.055834 12 H 1.074994 2.403056 6.052760 4.895447 2.677292 13 H 2.112467 1.829164 6.950061 4.889736 4.467656 14 H 4.917561 6.950061 1.829164 3.048689 2.435247 15 H 2.138265 4.137366 4.231524 3.165632 2.490913 16 H 2.728944 4.231524 4.137366 2.560702 1.749324 11 12 13 14 15 11 H 0.000000 12 H 3.079590 0.000000 13 H 2.435247 3.048689 0.000000 14 H 4.467656 4.889736 6.514802 0.000000 15 H 1.749324 2.560702 3.547873 3.637257 0.000000 16 H 2.490913 3.165632 3.637257 3.547873 3.031739 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573678 -1.477199 -0.229292 2 6 0 2.573678 1.477199 0.229292 3 6 0 1.794060 0.585203 -0.388180 4 6 0 0.302237 0.617874 -0.360153 5 6 0 -0.302237 -0.617874 0.360153 6 6 0 -1.794060 -0.585203 0.388180 7 1 0 -3.643019 -1.376095 -0.220700 8 1 0 3.643019 1.376095 0.220700 9 1 0 2.259935 -0.229980 -0.911677 10 1 0 -0.045099 1.520854 0.139641 11 1 0 0.045099 -1.520854 -0.139641 12 1 0 -2.259935 0.229980 0.911677 13 1 0 -2.169294 -2.297985 -0.789994 14 1 0 2.169294 2.297985 0.789994 15 1 0 0.104514 -0.639620 1.370337 16 1 0 -0.104514 0.639620 -1.370337 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9155680 1.3619172 1.3426231 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 212.8568580391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.690773160 A.U. after 11 cycles Convg = 0.2957D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011439479 0.020183093 0.009186746 2 6 -0.011439479 -0.020183093 -0.009186746 3 6 0.021508954 0.018305130 0.015003693 4 6 -0.015034603 0.003936152 -0.003954953 5 6 0.015034603 -0.003936152 0.003954953 6 6 -0.021508954 -0.018305130 -0.015003693 7 1 0.000445056 -0.002061799 0.001113664 8 1 -0.000445056 0.002061799 -0.001113664 9 1 -0.001604974 -0.001221250 -0.001671778 10 1 0.001898421 -0.001794592 -0.000971596 11 1 -0.001898421 0.001794592 0.000971596 12 1 0.001604974 0.001221250 0.001671778 13 1 0.000666475 -0.000955390 0.000828284 14 1 -0.000666475 0.000955390 -0.000828284 15 1 -0.002301856 -0.000059263 -0.000943423 16 1 0.002301856 0.000059263 0.000943423 ------------------------------------------------------------------- Cartesian Forces: Max 0.021508954 RMS 0.008970248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023929663 RMS 0.004513033 Search for a local minimum. Step number 44 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.04766116 RMS(Int)= 0.00138611 Iteration 2 RMS(Cart)= 0.00147064 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 39 41 40 44 43 42 DE= 2.60D-05 DEPred=-8.34D-04 R=-3.12D-02 Trust test=-3.12D-02 RLast= 4.44D-01 DXMaxT set to 1.00D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.54863. Iteration 1 RMS(Cart)= 0.03937172 RMS(Int)= 0.00055002 Iteration 2 RMS(Cart)= 0.00073992 RMS(Int)= 0.00004499 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004499 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47883 0.00605 0.00026 0.00000 0.04599 2.52482 R2 2.03008 -0.00066 -0.00076 0.00000 -0.00100 2.02908 R3 2.03082 0.00009 0.00008 0.00000 -0.00282 2.02800 R4 2.47883 0.00605 0.00026 0.00000 0.04599 2.52482 R5 2.03008 -0.00066 -0.00076 0.00000 -0.00100 2.02908 R6 2.03082 0.00009 0.00008 0.00000 -0.00282 2.02800 R7 2.85146 0.00056 0.00245 0.00000 -0.02871 2.82276 R8 2.03460 0.00026 0.00060 0.00000 -0.00256 2.03204 R9 2.93698 -0.00069 -0.00208 0.00000 -0.00462 2.93236 R10 2.04943 0.00023 -0.00083 0.00000 0.00755 2.05698 R11 2.05150 -0.00038 -0.00052 0.00000 0.00630 2.05780 R12 2.85146 0.00056 0.00245 0.00000 -0.02871 2.82276 R13 2.04943 0.00023 -0.00083 0.00000 0.00755 2.05698 R14 2.05150 -0.00038 -0.00052 0.00000 0.00630 2.05780 R15 2.03460 0.00026 0.00060 0.00000 -0.00256 2.03204 A1 2.12684 0.00014 0.00059 0.00000 -0.01498 2.11186 A2 2.12449 0.00033 0.00067 0.00000 0.00841 2.13290 A3 2.03185 -0.00047 -0.00135 0.00000 0.00598 2.03783 A4 2.12684 0.00014 0.00059 0.00000 -0.01498 2.11186 A5 2.12449 0.00033 0.00067 0.00000 0.00841 2.13290 A6 2.03185 -0.00047 -0.00135 0.00000 0.00598 2.03783 A7 2.17964 -0.00033 0.00136 0.00000 -0.01306 2.16658 A8 2.09242 -0.00041 -0.00048 0.00000 -0.02317 2.06925 A9 2.01113 0.00073 -0.00088 0.00000 0.03559 2.04672 A10 1.94541 -0.00063 -0.00204 0.00000 0.01358 1.95899 A11 1.91459 0.00056 0.00188 0.00000 0.01095 1.92554 A12 1.91651 0.00046 -0.00085 0.00000 0.01774 1.93424 A13 1.90763 0.00022 0.00110 0.00000 -0.00701 1.90062 A14 1.89399 -0.00028 0.00069 0.00000 -0.01700 1.87699 A15 1.88459 -0.00033 -0.00077 0.00000 -0.02032 1.86427 A16 1.94541 -0.00063 -0.00204 0.00000 0.01358 1.95899 A17 1.90763 0.00022 0.00110 0.00000 -0.00701 1.90062 A18 1.89399 -0.00028 0.00069 0.00000 -0.01700 1.87699 A19 1.91459 0.00056 0.00188 0.00000 0.01095 1.92554 A20 1.91651 0.00046 -0.00085 0.00000 0.01774 1.93424 A21 1.88459 -0.00033 -0.00077 0.00000 -0.02032 1.86427 A22 2.17964 -0.00033 0.00136 0.00000 -0.01306 2.16658 A23 2.09242 -0.00041 -0.00048 0.00000 -0.02317 2.06925 A24 2.01113 0.00073 -0.00088 0.00000 0.03559 2.04672 D1 -3.14158 0.00065 -0.00413 0.00000 0.05429 -3.08730 D2 -0.00015 0.00010 -0.00445 0.00000 0.01498 0.01484 D3 0.00236 0.00062 0.00574 0.00000 0.01375 0.01610 D4 3.14379 0.00007 0.00543 0.00000 -0.02556 3.11824 D5 3.14158 -0.00065 0.00413 0.00000 -0.05429 3.08730 D6 0.00015 -0.00010 0.00445 0.00000 -0.01498 -0.01484 D7 -0.00236 -0.00062 -0.00574 0.00000 -0.01375 -0.01610 D8 -3.14379 -0.00007 -0.00543 0.00000 0.02556 -3.11824 D9 -1.94469 -0.00014 -0.07085 0.00000 -0.14382 -2.08851 D10 0.17057 0.00010 -0.06953 0.00000 -0.13601 0.03456 D11 2.23908 0.00031 -0.06985 0.00000 -0.14338 2.09571 D12 1.19675 -0.00067 -0.07116 0.00000 -0.18266 1.01409 D13 -2.97117 -0.00042 -0.06983 0.00000 -0.17485 3.13716 D14 -0.90266 -0.00022 -0.07015 0.00000 -0.18222 -1.08488 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02227 0.00044 0.00178 0.00000 0.01794 -1.00434 D17 1.02899 0.00000 0.00188 0.00000 -0.01926 1.00973 D18 1.02227 -0.00044 -0.00178 0.00000 -0.01794 1.00434 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09033 -0.00044 0.00010 0.00000 -0.03719 -1.12752 D21 -1.02899 0.00000 -0.00188 0.00000 0.01926 -1.00973 D22 1.09033 0.00044 -0.00010 0.00000 0.03719 1.12752 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.94469 0.00014 0.07085 0.00000 0.14382 2.08851 D25 -1.19675 0.00067 0.07116 0.00000 0.18266 -1.01409 D26 -0.17057 -0.00010 0.06953 0.00000 0.13601 -0.03456 D27 2.97117 0.00042 0.06983 0.00000 0.17485 -3.13716 D28 -2.23908 -0.00031 0.06985 0.00000 0.14338 -2.09571 D29 0.90266 0.00022 0.07015 0.00000 0.18222 1.08488 Item Value Threshold Converged? Maximum Force 0.023930 0.000450 NO RMS Force 0.004513 0.000300 NO Maximum Displacement 0.098959 0.001800 NO RMS Displacement 0.039316 0.001200 NO Predicted change in Energy=-1.621949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586004 -1.491664 -0.234363 2 6 0 2.586254 1.491926 0.205945 3 6 0 1.798944 0.584710 -0.379037 4 6 0 0.306088 0.628177 -0.351725 5 6 0 -0.305838 -0.627915 0.323308 6 6 0 -1.798694 -0.584448 0.350620 7 1 0 -3.654375 -1.384750 -0.225387 8 1 0 3.654625 1.385012 0.196970 9 1 0 2.258480 -0.252159 -0.873778 10 1 0 -0.036715 1.515272 0.177800 11 1 0 0.036965 -1.515010 -0.206217 12 1 0 -2.258230 0.252421 0.845361 13 1 0 -2.189502 -2.337841 -0.762062 14 1 0 2.189752 2.338103 0.733645 15 1 0 0.098228 -0.687785 1.332732 16 1 0 -0.097978 0.688047 -1.361149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.987314 0.000000 3 C 4.853868 1.336077 0.000000 4 C 3.587715 2.501243 1.493738 0.000000 5 C 2.501243 3.587715 2.528608 1.551738 0.000000 6 C 1.336077 4.853868 3.852575 2.528608 1.493738 7 H 1.073745 6.885257 5.800093 4.444447 3.476574 8 H 6.885257 1.073745 2.101385 3.476574 4.444447 9 H 5.041255 2.077275 1.075311 2.204397 2.854810 10 H 3.963637 2.623224 2.132055 1.088508 2.164914 11 H 2.623224 3.963637 2.746500 2.164914 1.088508 12 H 2.077275 5.041255 4.250909 2.854810 2.204397 13 H 1.073171 6.197741 4.959407 3.897898 2.765875 14 H 6.197741 1.073171 2.113096 2.765875 3.897898 15 H 3.210468 3.494433 2.727972 2.147640 1.088940 16 H 3.494433 3.210468 2.138583 1.088940 2.147640 6 7 8 9 10 6 C 0.000000 7 H 2.101385 0.000000 8 H 5.800093 7.827609 0.000000 9 H 4.250909 6.055166 2.403342 0.000000 10 H 2.746500 4.654047 3.693688 3.081810 0.000000 11 H 2.132055 3.693688 4.654047 2.641128 3.055407 12 H 1.075311 2.403342 6.055166 4.859086 2.641128 13 H 2.113096 1.828184 6.995227 4.913969 4.512683 14 H 4.959407 6.995227 1.828184 3.049261 2.437862 15 H 2.138583 4.122563 4.270176 3.118516 2.491092 16 H 2.727972 4.270176 4.122563 2.583489 1.748261 11 12 13 14 15 11 H 0.000000 12 H 3.081810 0.000000 13 H 2.437862 3.049261 0.000000 14 H 4.512683 4.913969 6.578712 0.000000 15 H 1.748261 2.583489 3.513482 3.726845 0.000000 16 H 2.491092 3.118516 3.726845 3.513482 3.031237 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586129 -1.491795 -0.220154 2 6 0 2.586129 1.491795 0.220154 3 6 0 1.798819 0.584579 -0.364828 4 6 0 0.305963 0.628046 -0.337517 5 6 0 -0.305963 -0.628046 0.337517 6 6 0 -1.798819 -0.584579 0.364828 7 1 0 -3.654500 -1.384881 -0.211178 8 1 0 3.654500 1.384881 0.211178 9 1 0 2.258355 -0.252290 -0.859570 10 1 0 -0.036840 1.515141 0.192008 11 1 0 0.036840 -1.515141 -0.192008 12 1 0 -2.258355 0.252290 0.859570 13 1 0 -2.189627 -2.337972 -0.747853 14 1 0 2.189627 2.337972 0.747853 15 1 0 0.098103 -0.687916 1.346940 16 1 0 -0.098103 0.687916 -1.346940 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3402281 1.3514798 1.3294627 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 212.6478600537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.690734110 A.U. after 11 cycles Convg = 0.1720D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012016625 0.019913935 0.009070297 2 6 -0.012016625 -0.019913935 -0.009070297 3 6 0.021340803 0.018857814 0.014697159 4 6 -0.013717757 0.003296167 -0.004047113 5 6 0.013717757 -0.003296167 0.004047113 6 6 -0.021340803 -0.018857814 -0.014697159 7 1 0.000158223 -0.001791319 0.001155186 8 1 -0.000158223 0.001791319 -0.001155186 9 1 -0.001749938 -0.001016215 -0.001732373 10 1 0.002076760 -0.001480622 -0.000889678 11 1 -0.002076760 0.001480622 0.000889678 12 1 0.001749938 0.001016215 0.001732373 13 1 0.000767814 -0.000594059 0.000507573 14 1 -0.000767814 0.000594059 -0.000507573 15 1 -0.002240225 0.000117871 -0.000541620 16 1 0.002240225 -0.000117871 0.000541620 ------------------------------------------------------------------- Cartesian Forces: Max 0.021340803 RMS 0.008876926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024228183 RMS 0.004495310 Search for a local minimum. Step number 45 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 39 41 40 44 43 45 42 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.82845. Iteration 1 RMS(Cart)= 0.01811930 RMS(Int)= 0.00046774 Iteration 2 RMS(Cart)= 0.00050301 RMS(Int)= 0.00003426 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003426 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52482 -0.02423 -0.03771 0.00000 -0.03771 2.48711 R2 2.02908 -0.00033 -0.00031 0.00000 -0.00031 2.02877 R3 2.02800 0.00050 0.00246 0.00000 0.00246 2.03046 R4 2.52482 -0.02423 -0.03771 0.00000 -0.03771 2.48711 R5 2.02908 -0.00033 -0.00031 0.00000 -0.00031 2.02877 R6 2.02800 0.00050 0.00246 0.00000 0.00246 2.03046 R7 2.82276 0.00659 0.02747 0.00000 0.02747 2.85023 R8 2.03204 0.00084 0.00302 0.00000 0.00302 2.03507 R9 2.93236 0.00148 0.00069 0.00000 0.00069 2.93305 R10 2.05698 -0.00229 -0.00752 0.00000 -0.00752 2.04946 R11 2.05780 -0.00134 -0.00600 0.00000 -0.00600 2.05179 R12 2.82276 0.00659 0.02747 0.00000 0.02747 2.85023 R13 2.05698 -0.00229 -0.00752 0.00000 -0.00752 2.04946 R14 2.05780 -0.00134 -0.00600 0.00000 -0.00600 2.05179 R15 2.03204 0.00084 0.00302 0.00000 0.00302 2.03507 A1 2.11186 0.00169 0.01330 0.00000 0.01337 2.12523 A2 2.13290 -0.00146 -0.00596 0.00000 -0.00589 2.12701 A3 2.03783 -0.00017 -0.00699 0.00000 -0.00692 2.03091 A4 2.11186 0.00169 0.01330 0.00000 0.01337 2.12523 A5 2.13290 -0.00146 -0.00596 0.00000 -0.00589 2.12701 A6 2.03783 -0.00017 -0.00699 0.00000 -0.00692 2.03091 A7 2.16658 0.00235 0.01287 0.00000 0.01290 2.17948 A8 2.06925 0.00120 0.01846 0.00000 0.01849 2.08774 A9 2.04672 -0.00353 -0.03080 0.00000 -0.03077 2.01594 A10 1.95899 -0.00228 -0.01433 0.00000 -0.01432 1.94466 A11 1.92554 -0.00007 -0.00623 0.00000 -0.00623 1.91931 A12 1.93424 -0.00056 -0.01598 0.00000 -0.01599 1.91825 A13 1.90062 0.00113 0.00747 0.00000 0.00750 1.90813 A14 1.87699 0.00185 0.01513 0.00000 0.01517 1.89216 A15 1.86427 0.00010 0.01567 0.00000 0.01572 1.87999 A16 1.95899 -0.00228 -0.01433 0.00000 -0.01432 1.94466 A17 1.90062 0.00113 0.00747 0.00000 0.00750 1.90813 A18 1.87699 0.00185 0.01513 0.00000 0.01517 1.89216 A19 1.92554 -0.00007 -0.00623 0.00000 -0.00623 1.91931 A20 1.93424 -0.00056 -0.01598 0.00000 -0.01599 1.91825 A21 1.86427 0.00010 0.01567 0.00000 0.01572 1.87999 A22 2.16658 0.00235 0.01287 0.00000 0.01290 2.17948 A23 2.06925 0.00120 0.01846 0.00000 0.01849 2.08774 A24 2.04672 -0.00353 -0.03080 0.00000 -0.03077 2.01594 D1 -3.08730 -0.00203 -0.05122 0.00000 -0.05117 -3.13846 D2 0.01484 -0.00128 -0.01913 0.00000 -0.01918 -0.00435 D3 0.01610 0.00026 -0.00272 0.00000 -0.00267 0.01344 D4 3.11824 0.00101 0.02937 0.00000 0.02932 -3.13563 D5 3.08730 0.00203 0.05122 0.00000 0.05117 3.13846 D6 -0.01484 0.00128 0.01913 0.00000 0.01918 0.00435 D7 -0.01610 -0.00026 0.00272 0.00000 0.00267 -0.01344 D8 -3.11824 -0.00101 -0.02937 0.00000 -0.02932 3.13563 D9 -2.08851 0.00003 0.01215 0.00000 0.01211 -2.07640 D10 0.03456 -0.00013 0.00768 0.00000 0.00764 0.04220 D11 2.09571 -0.00039 0.01331 0.00000 0.01329 2.10900 D12 1.01409 0.00086 0.04387 0.00000 0.04390 1.05799 D13 3.13716 0.00070 0.03940 0.00000 0.03943 -3.10659 D14 -1.08488 0.00044 0.04503 0.00000 0.04508 -1.03980 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00434 -0.00081 -0.01217 0.00000 -0.01216 -1.01649 D17 1.00973 0.00088 0.01879 0.00000 0.01876 1.02850 D18 1.00434 0.00081 0.01217 0.00000 0.01216 1.01649 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.12752 0.00168 0.03096 0.00000 0.03092 -1.09660 D21 -1.00973 -0.00088 -0.01879 0.00000 -0.01876 -1.02850 D22 1.12752 -0.00168 -0.03096 0.00000 -0.03092 1.09660 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.08851 -0.00003 -0.01215 0.00000 -0.01211 2.07640 D25 -1.01409 -0.00086 -0.04387 0.00000 -0.04390 -1.05799 D26 -0.03456 0.00013 -0.00768 0.00000 -0.00764 -0.04220 D27 -3.13716 -0.00070 -0.03940 0.00000 -0.03943 3.10659 D28 -2.09571 0.00039 -0.01331 0.00000 -0.01329 -2.10900 D29 1.08488 -0.00044 -0.04503 0.00000 -0.04508 1.03980 Item Value Threshold Converged? Maximum Force 0.024228 0.000450 NO RMS Force 0.004495 0.000300 NO Maximum Displacement 0.041140 0.001800 NO RMS Displacement 0.018220 0.001200 NO Predicted change in Energy=-5.028733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585573 -1.475557 -0.244661 2 6 0 2.585823 1.475819 0.216244 3 6 0 1.806076 0.589410 -0.365523 4 6 0 0.298356 0.629424 -0.356706 5 6 0 -0.298106 -0.629162 0.328289 6 6 0 -1.805826 -0.589148 0.337106 7 1 0 -3.655665 -1.396703 -0.209192 8 1 0 3.655915 1.396965 0.180775 9 1 0 2.244809 -0.242565 -0.889992 10 1 0 -0.045548 1.517487 0.162216 11 1 0 0.045798 -1.517225 -0.190633 12 1 0 -2.244559 0.242827 0.861575 13 1 0 -2.186785 -2.322086 -0.772725 14 1 0 2.187035 2.322348 0.744307 15 1 0 0.076458 -0.675517 1.346343 16 1 0 -0.076208 0.675779 -1.374760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.972134 0.000000 3 C 4.854408 1.316123 0.000000 4 C 3.572190 2.505427 1.508277 0.000000 5 C 2.505427 3.572190 2.528611 1.552103 0.000000 6 C 1.316123 4.854408 3.863744 2.528611 1.508277 7 H 1.073580 6.883934 5.813751 4.445360 3.485858 8 H 6.883934 1.073580 2.091050 3.485858 4.445360 9 H 5.026859 2.071930 1.076911 2.198508 2.846064 10 H 3.946592 2.632255 2.137368 1.084530 2.167825 11 H 2.632255 3.946592 2.750832 2.167825 1.084530 12 H 2.071930 5.026859 4.246590 2.846064 2.198508 13 H 1.074474 6.178991 4.958383 3.880774 2.765019 14 H 6.178991 1.074474 2.092827 2.765019 3.880774 15 H 3.202774 3.493177 2.742645 2.156962 1.085763 16 H 3.493177 3.202774 2.137524 1.085763 2.156962 6 7 8 9 10 6 C 0.000000 7 H 2.091050 0.000000 8 H 5.813751 7.836827 0.000000 9 H 4.246590 6.050712 2.413674 0.000000 10 H 2.750832 4.654395 3.703471 3.074192 0.000000 11 H 2.137368 3.703471 4.654395 2.636192 3.056521 12 H 1.076911 2.413674 6.050712 4.843347 2.636192 13 H 2.092827 1.825243 6.991255 4.896650 4.494589 14 H 4.958383 6.991255 1.825243 3.041883 2.443575 15 H 2.137524 4.107133 4.297237 3.144898 2.495257 16 H 2.742645 4.297237 4.107133 2.542730 1.752629 11 12 13 14 15 11 H 0.000000 12 H 3.074192 0.000000 13 H 2.443575 3.041883 0.000000 14 H 4.494589 4.896650 6.557625 0.000000 15 H 1.752629 2.542730 3.510542 3.715397 0.000000 16 H 2.495257 3.144898 3.715397 3.510542 3.041991 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585698 -1.475688 -0.230452 2 6 0 2.585698 1.475688 0.230452 3 6 0 1.805951 0.589279 -0.351314 4 6 0 0.298231 0.629293 -0.342498 5 6 0 -0.298231 -0.629293 0.342498 6 6 0 -1.805951 -0.589279 0.351314 7 1 0 -3.655790 -1.396834 -0.194983 8 1 0 3.655790 1.396834 0.194983 9 1 0 2.244684 -0.242696 -0.875783 10 1 0 -0.045673 1.517356 0.176425 11 1 0 0.045673 -1.517356 -0.176425 12 1 0 -2.244684 0.242696 0.875783 13 1 0 -2.186910 -2.322217 -0.758516 14 1 0 2.186910 2.322217 0.758516 15 1 0 0.076333 -0.675648 1.360551 16 1 0 -0.076333 0.675648 -1.360551 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3701816 1.3528937 1.3326112 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 212.9126113806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.692462917 A.U. after 11 cycles Convg = 0.1734D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269434 0.000037705 0.000383565 2 6 0.000269434 -0.000037705 -0.000383565 3 6 0.000266506 0.000472436 -0.000356775 4 6 -0.000181236 -0.000361044 0.000351244 5 6 0.000181236 0.000361044 -0.000351244 6 6 -0.000266506 -0.000472436 0.000356775 7 1 0.000129749 -0.000014391 -0.000301892 8 1 -0.000129749 0.000014391 0.000301892 9 1 -0.000050368 -0.000088447 -0.000047679 10 1 0.000059900 0.000352952 -0.000136494 11 1 -0.000059900 -0.000352952 0.000136494 12 1 0.000050368 0.000088447 0.000047679 13 1 0.000014201 0.000080688 -0.000268835 14 1 -0.000014201 -0.000080688 0.000268835 15 1 0.000010955 0.000164648 0.000060509 16 1 -0.000010955 -0.000164648 -0.000060509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472436 RMS 0.000233337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000336719 RMS 0.000158261 Search for a local minimum. Step number 46 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 39 41 40 44 43 45 42 46 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00237 0.00237 0.01259 0.02278 Eigenvalues --- 0.02681 0.02682 0.02906 0.04083 0.04396 Eigenvalues --- 0.04484 0.05055 0.05368 0.08534 0.08973 Eigenvalues --- 0.12346 0.12629 0.13696 0.14256 0.15530 Eigenvalues --- 0.16000 0.16000 0.16000 0.19344 0.21957 Eigenvalues --- 0.22000 0.23310 0.28519 0.30099 0.33061 Eigenvalues --- 0.34800 0.36528 0.37109 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37513 Eigenvalues --- 0.53930 0.698941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.38596127D-04 EMin= 2.10406793D-03 Quartic linear search produced a step of -0.00029. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.01604772 RMS(Int)= 0.00008930 Iteration 2 RMS(Cart)= 0.00012787 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 5.84D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48711 0.00009 0.00000 0.00005 0.00004 2.48715 R2 2.02877 -0.00014 0.00000 -0.00021 -0.00021 2.02856 R3 2.03046 0.00007 0.00000 0.00015 0.00015 2.03061 R4 2.48711 0.00009 0.00000 0.00005 0.00004 2.48715 R5 2.02877 -0.00014 0.00000 -0.00021 -0.00021 2.02856 R6 2.03046 0.00007 0.00000 0.00015 0.00015 2.03061 R7 2.85023 0.00034 0.00000 0.00057 0.00058 2.85081 R8 2.03507 0.00007 0.00000 0.00004 0.00004 2.03510 R9 2.93305 0.00020 0.00000 0.00058 0.00058 2.93363 R10 2.04946 0.00020 0.00000 0.00016 0.00016 2.04962 R11 2.05179 0.00005 0.00000 -0.00017 -0.00017 2.05162 R12 2.85023 0.00034 0.00000 0.00057 0.00058 2.85081 R13 2.04946 0.00020 0.00000 0.00016 0.00016 2.04962 R14 2.05179 0.00005 0.00000 -0.00017 -0.00017 2.05162 R15 2.03507 0.00007 0.00000 0.00004 0.00004 2.03510 A1 2.12523 0.00021 0.00000 0.00072 0.00072 2.12595 A2 2.12701 -0.00008 0.00000 -0.00042 -0.00042 2.12659 A3 2.03091 -0.00012 0.00000 -0.00027 -0.00028 2.03063 A4 2.12523 0.00021 0.00000 0.00072 0.00072 2.12595 A5 2.12701 -0.00008 0.00000 -0.00042 -0.00042 2.12659 A6 2.03091 -0.00012 0.00000 -0.00027 -0.00028 2.03063 A7 2.17948 0.00002 0.00000 -0.00046 -0.00046 2.17902 A8 2.08774 0.00008 0.00000 0.00045 0.00045 2.08818 A9 2.01594 -0.00010 0.00000 -0.00002 -0.00002 2.01592 A10 1.94466 0.00023 0.00000 -0.00050 -0.00050 1.94417 A11 1.91931 -0.00018 0.00000 -0.00002 -0.00002 1.91929 A12 1.91825 -0.00006 0.00000 0.00045 0.00045 1.91870 A13 1.90813 0.00011 0.00000 0.00061 0.00061 1.90874 A14 1.89216 -0.00010 0.00000 -0.00046 -0.00046 1.89170 A15 1.87999 0.00001 0.00000 -0.00008 -0.00008 1.87990 A16 1.94466 0.00023 0.00000 -0.00050 -0.00050 1.94417 A17 1.90813 0.00011 0.00000 0.00061 0.00061 1.90874 A18 1.89216 -0.00010 0.00000 -0.00046 -0.00046 1.89170 A19 1.91931 -0.00018 0.00000 -0.00002 -0.00002 1.91929 A20 1.91825 -0.00006 0.00000 0.00045 0.00045 1.91870 A21 1.87999 0.00001 0.00000 -0.00008 -0.00008 1.87990 A22 2.17948 0.00002 0.00000 -0.00046 -0.00046 2.17902 A23 2.08774 0.00008 0.00000 0.00045 0.00045 2.08818 A24 2.01594 -0.00010 0.00000 -0.00002 -0.00002 2.01592 D1 -3.13846 0.00030 0.00000 0.00521 0.00521 -3.13325 D2 -0.00435 0.00012 0.00000 0.00051 0.00051 -0.00384 D3 0.01344 -0.00014 0.00000 0.00221 0.00221 0.01564 D4 -3.13563 -0.00032 0.00000 -0.00249 -0.00249 -3.13813 D5 3.13846 -0.00030 0.00000 -0.00521 -0.00521 3.13325 D6 0.00435 -0.00012 0.00000 -0.00051 -0.00051 0.00384 D7 -0.01344 0.00014 0.00000 -0.00221 -0.00221 -0.01564 D8 3.13563 0.00032 0.00000 0.00249 0.00249 3.13813 D9 -2.07640 0.00017 0.00000 0.03058 0.03058 -2.04582 D10 0.04220 0.00034 0.00000 0.03101 0.03101 0.07321 D11 2.10900 0.00020 0.00000 0.03117 0.03117 2.14017 D12 1.05799 0.00000 0.00000 0.02605 0.02605 1.08404 D13 -3.10659 0.00017 0.00000 0.02648 0.02649 -3.08011 D14 -1.03980 0.00003 0.00000 0.02665 0.02665 -1.01315 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01649 -0.00001 0.00000 0.00007 0.00007 -1.01642 D17 1.02850 0.00000 0.00000 0.00005 0.00005 1.02855 D18 1.01649 0.00001 0.00000 -0.00007 -0.00007 1.01642 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09660 0.00001 0.00000 -0.00002 -0.00002 -1.09662 D21 -1.02850 0.00000 0.00000 -0.00005 -0.00005 -1.02855 D22 1.09660 -0.00001 0.00000 0.00002 0.00002 1.09662 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.07640 -0.00017 0.00000 -0.03058 -0.03058 2.04582 D25 -1.05799 0.00000 0.00000 -0.02605 -0.02605 -1.08404 D26 -0.04220 -0.00034 0.00000 -0.03101 -0.03101 -0.07321 D27 3.10659 -0.00017 0.00000 -0.02648 -0.02649 3.08011 D28 -2.10900 -0.00020 0.00000 -0.03117 -0.03117 -2.14017 D29 1.03980 -0.00003 0.00000 -0.02665 -0.02665 1.01315 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.040457 0.001800 NO RMS Displacement 0.016062 0.001200 NO Predicted change in Energy=-4.720527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580630 -1.469111 -0.248316 2 6 0 2.580880 1.469373 0.219899 3 6 0 1.803770 0.590268 -0.376350 4 6 0 0.295643 0.625792 -0.365934 5 6 0 -0.295393 -0.625530 0.337517 6 6 0 -1.803520 -0.590006 0.347933 7 1 0 -3.650848 -1.392369 -0.215534 8 1 0 3.651098 1.392631 0.187117 9 1 0 2.244497 -0.233983 -0.911282 10 1 0 -0.050282 1.520181 0.140807 11 1 0 0.050532 -1.519919 -0.169224 12 1 0 -2.244247 0.234245 0.882864 13 1 0 -2.178896 -2.306411 -0.788872 14 1 0 2.179146 2.306673 0.760455 15 1 0 0.081164 -0.656048 1.355336 16 1 0 -0.080914 0.656310 -1.383753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.957777 0.000000 3 C 4.845658 1.316146 0.000000 4 C 3.560253 2.505422 1.508581 0.000000 5 C 2.505422 3.560253 2.528687 1.552409 0.000000 6 C 1.316146 4.845658 3.863959 2.528687 1.508581 7 H 1.073467 6.871216 5.805995 4.435131 3.486114 8 H 6.871216 1.073467 2.091388 3.486114 4.435131 9 H 5.024631 2.072232 1.076931 2.198783 2.857245 10 H 3.935727 2.632841 2.137685 1.084612 2.168605 11 H 2.632841 3.935727 2.751297 2.168605 1.084612 12 H 2.072232 5.024631 4.254271 2.857245 2.198783 13 H 1.074552 6.158704 4.941917 3.860056 2.764362 14 H 6.158704 1.074552 2.092673 2.764362 3.860056 15 H 3.212152 3.472062 2.742155 2.156823 1.085672 16 H 3.472062 3.212152 2.138050 1.085672 2.156823 6 7 8 9 10 6 C 0.000000 7 H 2.091388 0.000000 8 H 5.805995 7.825393 0.000000 9 H 4.254271 6.048225 2.414721 0.000000 10 H 2.751297 4.644783 3.703867 3.074084 0.000000 11 H 2.137685 3.703867 4.644783 2.649106 3.057530 12 H 1.076931 2.414721 6.048225 4.856647 2.649106 13 H 2.092673 1.825057 6.973112 4.886343 4.476394 14 H 4.941917 6.973112 1.825057 3.042023 2.443948 15 H 2.138050 4.115546 4.278581 3.161599 2.495663 16 H 2.742155 4.278581 4.115546 2.534440 1.752568 11 12 13 14 15 11 H 0.000000 12 H 3.074084 0.000000 13 H 2.443948 3.042023 0.000000 14 H 4.476394 4.886343 6.532494 0.000000 15 H 1.752568 2.534440 3.525506 3.678740 0.000000 16 H 2.495663 3.161599 3.678740 3.525506 3.041573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580755 -1.469242 -0.234107 2 6 0 2.580755 1.469242 0.234107 3 6 0 1.803645 0.590137 -0.362141 4 6 0 0.295518 0.625661 -0.351726 5 6 0 -0.295518 -0.625661 0.351726 6 6 0 -1.803645 -0.590137 0.362141 7 1 0 -3.650973 -1.392500 -0.201325 8 1 0 3.650973 1.392500 0.201325 9 1 0 2.244372 -0.234114 -0.897073 10 1 0 -0.050407 1.520050 0.155016 11 1 0 0.050407 -1.520050 -0.155016 12 1 0 -2.244372 0.234114 0.897073 13 1 0 -2.179021 -2.306542 -0.774663 14 1 0 2.179021 2.306542 0.774663 15 1 0 0.081039 -0.656179 1.369545 16 1 0 -0.081039 0.656179 -1.369545 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1788064 1.3571433 1.3382499 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 212.9820386469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.692509984 A.U. after 10 cycles Convg = 0.4323D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112342 0.000037327 0.000222458 2 6 0.000112342 -0.000037327 -0.000222458 3 6 0.000131300 0.000283393 -0.000198184 4 6 -0.000066641 -0.000204853 0.000192992 5 6 0.000066641 0.000204853 -0.000192992 6 6 -0.000131300 -0.000283393 0.000198184 7 1 0.000056635 -0.000011038 -0.000177398 8 1 -0.000056635 0.000011038 0.000177398 9 1 -0.000035010 -0.000045180 -0.000030498 10 1 0.000034635 0.000211026 -0.000069720 11 1 -0.000034635 -0.000211026 0.000069720 12 1 0.000035010 0.000045180 0.000030498 13 1 -0.000005175 0.000046776 -0.000151994 14 1 0.000005175 -0.000046776 0.000151994 15 1 0.000008252 0.000107894 0.000042721 16 1 -0.000008252 -0.000107894 -0.000042721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283393 RMS 0.000131089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000193111 RMS 0.000089261 Search for a local minimum. Step number 47 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 39 41 40 44 43 45 42 46 47 DE= -4.71D-05 DEPred=-4.72D-05 R= 9.97D-01 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.6818D-01 3.0001D-01 Trust test= 9.97D-01 RLast= 1.00D-01 DXMaxT set to 1.68D-01 Eigenvalues --- 0.00212 0.00237 0.00237 0.01259 0.02286 Eigenvalues --- 0.02681 0.02682 0.02921 0.04086 0.04381 Eigenvalues --- 0.04518 0.05047 0.05368 0.08581 0.08968 Eigenvalues --- 0.12375 0.12626 0.13786 0.14248 0.15529 Eigenvalues --- 0.15999 0.16000 0.16000 0.19392 0.21956 Eigenvalues --- 0.22000 0.23303 0.28519 0.30143 0.33680 Eigenvalues --- 0.34875 0.36580 0.37115 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37240 0.37547 Eigenvalues --- 0.53930 0.694121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 RFO step: Lambda=-3.48776771D-06. DIIS coeffs: 2.44932 -1.44932 Iteration 1 RMS(Cart)= 0.02360874 RMS(Int)= 0.00019225 Iteration 2 RMS(Cart)= 0.00027388 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000329 ClnCor: largest displacement from symmetrization is 4.06D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48715 0.00004 0.00006 -0.00005 0.00002 2.48717 R2 2.02856 -0.00006 -0.00031 0.00016 -0.00015 2.02841 R3 2.03061 0.00004 0.00021 -0.00005 0.00017 2.03078 R4 2.48715 0.00004 0.00006 -0.00005 0.00002 2.48717 R5 2.02856 -0.00006 -0.00031 0.00016 -0.00015 2.02841 R6 2.03061 0.00004 0.00021 -0.00005 0.00017 2.03078 R7 2.85081 0.00015 0.00083 -0.00034 0.00050 2.85130 R8 2.03510 0.00004 0.00005 -0.00005 0.00001 2.03511 R9 2.93363 0.00011 0.00084 0.00009 0.00092 2.93455 R10 2.04962 0.00013 0.00022 0.00006 0.00028 2.04990 R11 2.05162 0.00004 -0.00025 0.00004 -0.00021 2.05142 R12 2.85081 0.00015 0.00083 -0.00034 0.00050 2.85130 R13 2.04962 0.00013 0.00022 0.00006 0.00028 2.04990 R14 2.05162 0.00004 -0.00025 0.00004 -0.00021 2.05142 R15 2.03510 0.00004 0.00005 -0.00005 0.00001 2.03511 A1 2.12595 0.00012 0.00104 -0.00003 0.00101 2.12695 A2 2.12659 -0.00004 -0.00061 0.00025 -0.00036 2.12623 A3 2.03063 -0.00009 -0.00040 -0.00023 -0.00063 2.03000 A4 2.12595 0.00012 0.00104 -0.00003 0.00101 2.12695 A5 2.12659 -0.00004 -0.00061 0.00025 -0.00036 2.12623 A6 2.03063 -0.00009 -0.00040 -0.00023 -0.00063 2.03000 A7 2.17902 0.00001 -0.00067 0.00011 -0.00057 2.17845 A8 2.08818 0.00005 0.00065 -0.00006 0.00057 2.08876 A9 2.01592 -0.00006 -0.00003 -0.00005 -0.00009 2.01583 A10 1.94417 0.00013 -0.00072 -0.00014 -0.00086 1.94330 A11 1.91929 -0.00011 -0.00002 0.00004 0.00001 1.91931 A12 1.91870 -0.00003 0.00066 0.00012 0.00078 1.91947 A13 1.90874 0.00006 0.00089 -0.00015 0.00074 1.90948 A14 1.89170 -0.00006 -0.00067 -0.00015 -0.00081 1.89089 A15 1.87990 0.00001 -0.00012 0.00029 0.00017 1.88007 A16 1.94417 0.00013 -0.00072 -0.00014 -0.00086 1.94330 A17 1.90874 0.00006 0.00089 -0.00015 0.00074 1.90948 A18 1.89170 -0.00006 -0.00067 -0.00015 -0.00081 1.89089 A19 1.91929 -0.00011 -0.00002 0.00004 0.00001 1.91931 A20 1.91870 -0.00003 0.00066 0.00012 0.00078 1.91947 A21 1.87990 0.00001 -0.00012 0.00029 0.00017 1.88007 A22 2.17902 0.00001 -0.00067 0.00011 -0.00057 2.17845 A23 2.08818 0.00005 0.00065 -0.00006 0.00057 2.08876 A24 2.01592 -0.00006 -0.00003 -0.00005 -0.00009 2.01583 D1 -3.13325 0.00018 0.00755 -0.00010 0.00745 -3.12580 D2 -0.00384 0.00007 0.00074 -0.00002 0.00071 -0.00313 D3 0.01564 -0.00008 0.00320 0.00038 0.00358 0.01923 D4 -3.13813 -0.00018 -0.00361 0.00046 -0.00316 -3.14128 D5 3.13325 -0.00018 -0.00755 0.00010 -0.00745 3.12580 D6 0.00384 -0.00007 -0.00074 0.00002 -0.00071 0.00313 D7 -0.01564 0.00008 -0.00320 -0.00038 -0.00358 -0.01923 D8 3.13813 0.00018 0.00361 -0.00046 0.00316 3.14128 D9 -2.04582 0.00010 0.04432 0.00065 0.04496 -2.00086 D10 0.07321 0.00019 0.04494 0.00039 0.04533 0.11855 D11 2.14017 0.00012 0.04518 0.00084 0.04602 2.18620 D12 1.08404 0.00000 0.03776 0.00072 0.03848 1.12252 D13 -3.08011 0.00009 0.03839 0.00046 0.03885 -3.04126 D14 -1.01315 0.00002 0.03863 0.00091 0.03954 -0.97361 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01642 -0.00001 0.00010 -0.00015 -0.00005 -1.01647 D17 1.02855 0.00000 0.00007 0.00004 0.00011 1.02866 D18 1.01642 0.00001 -0.00010 0.00015 0.00005 1.01647 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09662 0.00001 -0.00003 0.00018 0.00016 -1.09647 D21 -1.02855 0.00000 -0.00007 -0.00004 -0.00011 -1.02866 D22 1.09662 -0.00001 0.00003 -0.00018 -0.00016 1.09647 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.04582 -0.00010 -0.04432 -0.00065 -0.04496 2.00086 D25 -1.08404 0.00000 -0.03776 -0.00072 -0.03848 -1.12252 D26 -0.07321 -0.00019 -0.04494 -0.00039 -0.04533 -0.11855 D27 3.08011 -0.00009 -0.03839 -0.00046 -0.03885 3.04126 D28 -2.14017 -0.00012 -0.04518 -0.00084 -0.04602 -2.18620 D29 1.01315 -0.00002 -0.03863 -0.00091 -0.03954 0.97361 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.059286 0.001800 NO RMS Displacement 0.023639 0.001200 NO Predicted change in Energy=-2.546189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573030 -1.459314 -0.253743 2 6 0 2.573280 1.459576 0.225325 3 6 0 1.800035 0.591638 -0.391957 4 6 0 0.291516 0.620298 -0.379390 5 6 0 -0.291266 -0.620036 0.350973 6 6 0 -1.799785 -0.591376 0.363540 7 1 0 -3.643489 -1.385588 -0.224724 8 1 0 3.643739 1.385850 0.196307 9 1 0 2.243727 -0.220869 -0.942195 10 1 0 -0.057777 1.523489 0.109434 11 1 0 0.058027 -1.523227 -0.137852 12 1 0 -2.243477 0.221131 0.913778 13 1 0 -2.167274 -2.282928 -0.812200 14 1 0 2.167524 2.283190 0.783783 15 1 0 0.088044 -0.626988 1.368087 16 1 0 -0.087794 0.627250 -1.396504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.935817 0.000000 3 C 4.832101 1.316154 0.000000 4 C 3.542061 2.505297 1.508844 0.000000 5 C 2.505297 3.542061 2.528564 1.552898 0.000000 6 C 1.316154 4.832101 3.863807 2.528564 1.508844 7 H 1.073387 6.851694 5.793905 4.419475 3.486387 8 H 6.851694 1.073387 2.091906 3.486387 4.419475 9 H 5.020842 2.072584 1.076936 2.198963 2.873640 10 H 3.918610 2.634384 2.138038 1.084762 2.169690 11 H 2.634384 3.918610 2.751693 2.169690 1.084762 12 H 2.072584 5.020842 4.265232 2.873640 2.198963 13 H 1.074641 6.128266 4.917243 3.829059 2.763619 14 H 6.128266 1.074641 2.092549 2.763619 3.829059 15 H 3.225587 3.440356 2.741116 2.156571 1.085562 16 H 3.440356 3.225587 2.138757 1.085562 2.156571 6 7 8 9 10 6 C 0.000000 7 H 2.091906 0.000000 8 H 5.793905 7.807805 0.000000 9 H 4.265232 6.044058 2.416147 0.000000 10 H 2.751693 4.629440 3.705093 3.073374 0.000000 11 H 2.138038 3.705093 4.629440 2.668405 3.058927 12 H 1.076936 2.416147 6.044058 4.875961 2.668405 13 H 2.092549 1.824707 6.945854 4.870925 4.448393 14 H 4.917243 6.945854 1.824707 3.042223 2.446193 15 H 2.138757 4.127573 4.250594 3.185797 2.496001 16 H 2.741116 4.250594 4.127573 2.522240 1.752711 11 12 13 14 15 11 H 0.000000 12 H 3.073374 0.000000 13 H 2.446193 3.042223 0.000000 14 H 4.448393 4.870925 6.495158 0.000000 15 H 1.752711 2.522240 3.547146 3.624195 0.000000 16 H 2.496001 3.185797 3.624195 3.547146 3.040888 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573155 -1.459445 -0.239534 2 6 0 2.573155 1.459445 0.239534 3 6 0 1.799910 0.591507 -0.377749 4 6 0 0.291391 0.620167 -0.365181 5 6 0 -0.291391 -0.620167 0.365181 6 6 0 -1.799910 -0.591507 0.377749 7 1 0 -3.643614 -1.385719 -0.210516 8 1 0 3.643614 1.385719 0.210516 9 1 0 2.243602 -0.221000 -0.927987 10 1 0 -0.057902 1.523358 0.123643 11 1 0 0.057902 -1.523358 -0.123643 12 1 0 -2.243602 0.221000 0.927987 13 1 0 -2.167399 -2.283059 -0.797991 14 1 0 2.167399 2.283059 0.797991 15 1 0 0.087919 -0.627119 1.382296 16 1 0 -0.087919 0.627119 -1.382296 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9025556 1.3639554 1.3467601 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 213.0975622616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.692535287 A.U. after 10 cycles Convg = 0.6603D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000242 0.000010738 0.000013565 2 6 -0.000000242 -0.000010738 -0.000013565 3 6 0.000028784 -0.000013435 -0.000008842 4 6 -0.000002552 0.000011011 0.000003008 5 6 0.000002552 -0.000011011 -0.000003008 6 6 -0.000028784 0.000013435 0.000008842 7 1 0.000008274 -0.000003284 -0.000000994 8 1 -0.000008274 0.000003284 0.000000994 9 1 0.000009068 0.000001241 0.000001806 10 1 -0.000010762 -0.000002947 -0.000005408 11 1 0.000010762 0.000002947 0.000005408 12 1 -0.000009068 -0.000001241 -0.000001806 13 1 0.000003065 -0.000006389 -0.000007402 14 1 -0.000003065 0.000006389 0.000007402 15 1 -0.000001888 -0.000008480 -0.000007268 16 1 0.000001888 0.000008480 0.000007268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028784 RMS 0.000009304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026619 RMS 0.000008173 Search for a local minimum. Step number 48 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 40 44 43 45 42 46 47 48 DE= -2.53D-05 DEPred=-2.55D-05 R= 9.94D-01 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.8284D-01 4.4158D-01 Trust test= 9.94D-01 RLast= 1.47D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00214 0.00237 0.00237 0.01260 0.02270 Eigenvalues --- 0.02681 0.02681 0.02914 0.04091 0.04378 Eigenvalues --- 0.04512 0.05069 0.05371 0.08622 0.08959 Eigenvalues --- 0.12377 0.12620 0.13677 0.14274 0.15509 Eigenvalues --- 0.15998 0.16000 0.16000 0.19371 0.21955 Eigenvalues --- 0.22000 0.23302 0.28519 0.30193 0.33684 Eigenvalues --- 0.34947 0.36595 0.37111 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37569 Eigenvalues --- 0.53930 0.680391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 RFO step: Lambda=-1.01658056D-08. DIIS coeffs: 0.78352 0.52336 -0.30688 Iteration 1 RMS(Cart)= 0.00016035 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000071 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48717 -0.00001 0.00001 -0.00002 -0.00001 2.48716 R2 2.02841 -0.00001 -0.00003 0.00001 -0.00002 2.02838 R3 2.03078 0.00001 0.00001 0.00001 0.00002 2.03080 R4 2.48717 -0.00001 0.00001 -0.00002 -0.00001 2.48716 R5 2.02841 -0.00001 -0.00003 0.00001 -0.00002 2.02838 R6 2.03078 0.00001 0.00001 0.00001 0.00002 2.03080 R7 2.85130 0.00003 0.00007 -0.00001 0.00006 2.85136 R8 2.03511 0.00000 0.00001 -0.00001 0.00000 2.03512 R9 2.93455 0.00001 -0.00002 0.00004 0.00002 2.93457 R10 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R11 2.05142 -0.00001 -0.00001 -0.00001 -0.00001 2.05140 R12 2.85130 0.00003 0.00007 -0.00001 0.00006 2.85136 R13 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R14 2.05142 -0.00001 -0.00001 -0.00001 -0.00001 2.05140 R15 2.03511 0.00000 0.00001 -0.00001 0.00000 2.03512 A1 2.12695 0.00000 0.00000 0.00002 0.00002 2.12697 A2 2.12623 0.00000 -0.00005 0.00004 -0.00002 2.12621 A3 2.03000 0.00000 0.00005 -0.00005 0.00000 2.03000 A4 2.12695 0.00000 0.00000 0.00002 0.00002 2.12697 A5 2.12623 0.00000 -0.00005 0.00004 -0.00002 2.12621 A6 2.03000 0.00000 0.00005 -0.00005 0.00000 2.03000 A7 2.17845 -0.00002 -0.00002 -0.00007 -0.00009 2.17836 A8 2.08876 0.00000 0.00001 0.00000 0.00001 2.08876 A9 2.01583 0.00002 0.00001 0.00008 0.00009 2.01592 A10 1.94330 0.00001 0.00003 0.00002 0.00006 1.94336 A11 1.91931 0.00001 -0.00001 0.00006 0.00005 1.91936 A12 1.91947 -0.00001 -0.00003 -0.00001 -0.00004 1.91944 A13 1.90948 -0.00001 0.00003 -0.00005 -0.00002 1.90946 A14 1.89089 0.00000 0.00003 -0.00001 0.00003 1.89091 A15 1.88007 0.00000 -0.00006 -0.00002 -0.00009 1.87999 A16 1.94330 0.00001 0.00003 0.00002 0.00006 1.94336 A17 1.90948 -0.00001 0.00003 -0.00005 -0.00002 1.90946 A18 1.89089 0.00000 0.00003 -0.00001 0.00003 1.89091 A19 1.91931 0.00001 -0.00001 0.00006 0.00005 1.91936 A20 1.91947 -0.00001 -0.00003 -0.00001 -0.00004 1.91944 A21 1.88007 0.00000 -0.00006 -0.00002 -0.00009 1.87999 A22 2.17845 -0.00002 -0.00002 -0.00007 -0.00009 2.17836 A23 2.08876 0.00000 0.00001 0.00000 0.00001 2.08876 A24 2.01583 0.00002 0.00001 0.00008 0.00009 2.01592 D1 -3.12580 0.00000 -0.00002 -0.00006 -0.00007 -3.12587 D2 -0.00313 0.00000 0.00000 0.00001 0.00001 -0.00311 D3 0.01923 0.00000 -0.00010 -0.00002 -0.00011 0.01911 D4 -3.14128 0.00000 -0.00008 0.00005 -0.00003 -3.14131 D5 3.12580 0.00000 0.00002 0.00006 0.00007 3.12587 D6 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00311 D7 -0.01923 0.00000 0.00010 0.00002 0.00011 -0.01911 D8 3.14128 0.00000 0.00008 -0.00005 0.00003 3.14131 D9 -2.00086 0.00000 -0.00035 0.00004 -0.00031 -2.00117 D10 0.11855 0.00000 -0.00030 0.00004 -0.00026 0.11829 D11 2.18620 0.00000 -0.00040 0.00004 -0.00036 2.18584 D12 1.12252 0.00000 -0.00033 0.00011 -0.00023 1.12229 D13 -3.04126 0.00000 -0.00028 0.00010 -0.00018 -3.04143 D14 -0.97361 0.00000 -0.00038 0.00011 -0.00027 -0.97388 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01647 0.00001 0.00003 0.00006 0.00009 -1.01638 D17 1.02866 0.00000 -0.00001 0.00000 -0.00001 1.02865 D18 1.01647 -0.00001 -0.00003 -0.00006 -0.00009 1.01638 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09647 -0.00001 -0.00004 -0.00006 -0.00010 -1.09657 D21 -1.02866 0.00000 0.00001 0.00000 0.00001 -1.02865 D22 1.09647 0.00001 0.00004 0.00006 0.00010 1.09657 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 2.00086 0.00000 0.00035 -0.00004 0.00031 2.00117 D25 -1.12252 0.00000 0.00033 -0.00011 0.00023 -1.12229 D26 -0.11855 0.00000 0.00030 -0.00004 0.00026 -0.11829 D27 3.04126 0.00000 0.00028 -0.00010 0.00018 3.04143 D28 -2.18620 0.00000 0.00040 -0.00004 0.00036 -2.18584 D29 0.97361 0.00000 0.00038 -0.00011 0.00027 0.97388 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.326777D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3162 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0746 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5088 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0769 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5529 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0848 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5088 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0848 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0856 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0769 -DE/DX = 0.0 ! ! A1 A(6,1,7) 121.8655 -DE/DX = 0.0 ! ! A2 A(6,1,13) 121.8239 -DE/DX = 0.0 ! ! A3 A(7,1,13) 116.3103 -DE/DX = 0.0 ! ! A4 A(3,2,8) 121.8655 -DE/DX = 0.0 ! ! A5 A(3,2,14) 121.8239 -DE/DX = 0.0 ! ! A6 A(8,2,14) 116.3103 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.8161 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.677 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.4988 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.3431 -DE/DX = 0.0 ! ! A11 A(3,4,10) 109.9683 -DE/DX = 0.0 ! ! A12 A(3,4,16) 109.9778 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4052 -DE/DX = 0.0 ! ! A14 A(5,4,16) 108.3398 -DE/DX = 0.0 ! ! A15 A(10,4,16) 107.7203 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.3431 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4052 -DE/DX = 0.0 ! ! A18 A(4,5,15) 108.3398 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.9683 -DE/DX = 0.0 ! ! A20 A(6,5,15) 109.9778 -DE/DX = 0.0 ! ! A21 A(11,5,15) 107.7203 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8161 -DE/DX = 0.0 ! ! A23 A(1,6,12) 119.677 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.4988 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -179.0952 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) -0.1791 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 1.1017 -DE/DX = 0.0 ! ! D4 D(13,1,6,12) -179.9823 -DE/DX = 0.0 ! ! D5 D(8,2,3,4) 179.0952 -DE/DX = 0.0 ! ! D6 D(8,2,3,9) 0.1791 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) -1.1017 -DE/DX = 0.0 ! ! D8 D(14,2,3,9) 179.9823 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -114.6409 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 6.7922 -DE/DX = 0.0 ! ! D11 D(2,3,4,16) 125.2598 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) 64.3157 -DE/DX = 0.0 ! ! D13 D(9,3,4,10) -174.2512 -DE/DX = 0.0 ! ! D14 D(9,3,4,16) -55.7836 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -58.2394 -DE/DX = 0.0 ! ! D17 D(3,4,5,15) 58.9376 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) 58.2394 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,15) -62.823 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -58.9376 -DE/DX = 0.0 ! ! D22 D(16,4,5,11) 62.823 -DE/DX = 0.0 ! ! D23 D(16,4,5,15) -180.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) 114.6409 -DE/DX = 0.0 ! ! D25 D(4,5,6,12) -64.3157 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -6.7922 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 174.2512 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) -125.2598 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) 55.7836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573030 -1.459314 -0.253743 2 6 0 2.573280 1.459576 0.225325 3 6 0 1.800035 0.591638 -0.391957 4 6 0 0.291516 0.620298 -0.379390 5 6 0 -0.291266 -0.620036 0.350973 6 6 0 -1.799785 -0.591376 0.363540 7 1 0 -3.643489 -1.385588 -0.224724 8 1 0 3.643739 1.385850 0.196307 9 1 0 2.243727 -0.220869 -0.942195 10 1 0 -0.057777 1.523489 0.109434 11 1 0 0.058027 -1.523227 -0.137852 12 1 0 -2.243477 0.221131 0.913778 13 1 0 -2.167274 -2.282928 -0.812200 14 1 0 2.167524 2.283190 0.783783 15 1 0 0.088044 -0.626988 1.368087 16 1 0 -0.087794 0.627250 -1.396504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.935817 0.000000 3 C 4.832101 1.316154 0.000000 4 C 3.542061 2.505297 1.508844 0.000000 5 C 2.505297 3.542061 2.528564 1.552898 0.000000 6 C 1.316154 4.832101 3.863807 2.528564 1.508844 7 H 1.073387 6.851694 5.793905 4.419475 3.486387 8 H 6.851694 1.073387 2.091906 3.486387 4.419475 9 H 5.020842 2.072584 1.076936 2.198963 2.873640 10 H 3.918610 2.634384 2.138038 1.084762 2.169690 11 H 2.634384 3.918610 2.751693 2.169690 1.084762 12 H 2.072584 5.020842 4.265232 2.873640 2.198963 13 H 1.074641 6.128266 4.917243 3.829059 2.763619 14 H 6.128266 1.074641 2.092549 2.763619 3.829059 15 H 3.225587 3.440356 2.741116 2.156571 1.085562 16 H 3.440356 3.225587 2.138757 1.085562 2.156571 6 7 8 9 10 6 C 0.000000 7 H 2.091906 0.000000 8 H 5.793905 7.807805 0.000000 9 H 4.265232 6.044058 2.416147 0.000000 10 H 2.751693 4.629440 3.705093 3.073374 0.000000 11 H 2.138038 3.705093 4.629440 2.668405 3.058927 12 H 1.076936 2.416147 6.044058 4.875961 2.668405 13 H 2.092549 1.824707 6.945854 4.870925 4.448393 14 H 4.917243 6.945854 1.824707 3.042223 2.446193 15 H 2.138757 4.127573 4.250594 3.185797 2.496001 16 H 2.741116 4.250594 4.127573 2.522240 1.752711 11 12 13 14 15 11 H 0.000000 12 H 3.073374 0.000000 13 H 2.446193 3.042223 0.000000 14 H 4.448393 4.870925 6.495158 0.000000 15 H 1.752711 2.522240 3.547146 3.624195 0.000000 16 H 2.496001 3.185797 3.624195 3.547146 3.040888 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573155 -1.459445 -0.239534 2 6 0 2.573155 1.459445 0.239534 3 6 0 1.799910 0.591507 -0.377749 4 6 0 0.291391 0.620167 -0.365181 5 6 0 -0.291391 -0.620167 0.365181 6 6 0 -1.799910 -0.591507 0.377749 7 1 0 -3.643614 -1.385719 -0.210516 8 1 0 3.643614 1.385719 0.210516 9 1 0 2.243602 -0.221000 -0.927987 10 1 0 -0.057902 1.523358 0.123643 11 1 0 0.057902 -1.523358 -0.123643 12 1 0 -2.243602 0.221000 0.927987 13 1 0 -2.167399 -2.283059 -0.797991 14 1 0 2.167399 2.283059 0.797991 15 1 0 0.087919 -0.627119 1.382296 16 1 0 -0.087919 0.627119 -1.382296 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9025556 1.3639554 1.3467601 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09911 -1.05402 -0.97643 -0.86632 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63805 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52796 -0.49668 -0.48258 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19661 0.28201 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34212 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43783 0.51321 0.53021 Alpha virt. eigenvalues -- 0.60384 0.60432 0.85536 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94061 0.98693 0.99996 1.01559 1.01849 Alpha virt. eigenvalues -- 1.09458 1.10507 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21507 1.27301 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36147 1.36848 1.39496 1.39599 1.42239 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62117 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76262 1.81110 1.98565 2.16372 2.22791 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195543 0.000000 -0.000055 0.000759 -0.080078 0.544583 2 C 0.000000 5.195543 0.544583 -0.080078 0.000759 -0.000055 3 C -0.000055 0.544583 5.268851 0.273803 -0.082190 0.004461 4 C 0.000759 -0.080078 0.273803 5.462995 0.234607 -0.082190 5 C -0.080078 0.000759 -0.082190 0.234607 5.462995 0.273803 6 C 0.544583 -0.000055 0.004461 -0.082190 0.273803 5.268851 7 H 0.396012 0.000000 0.000001 -0.000070 0.002627 -0.051141 8 H 0.000000 0.396012 -0.051141 0.002627 -0.000070 0.000001 9 H 0.000002 -0.040982 0.398239 -0.040166 -0.000137 -0.000032 10 H 0.000182 0.001784 -0.049638 0.391652 -0.043499 -0.000105 11 H 0.001784 0.000182 -0.000105 -0.043499 0.391652 -0.049638 12 H -0.040982 0.000002 -0.000032 -0.000137 -0.040166 0.398239 13 H 0.399800 0.000000 -0.000001 0.000056 -0.001948 -0.054805 14 H 0.000000 0.399800 -0.054805 -0.001948 0.000056 -0.000001 15 H 0.000951 0.000919 0.000961 -0.049130 0.382655 -0.045505 16 H 0.000919 0.000951 -0.045505 0.382655 -0.049130 0.000961 7 8 9 10 11 12 1 C 0.396012 0.000000 0.000002 0.000182 0.001784 -0.040982 2 C 0.000000 0.396012 -0.040982 0.001784 0.000182 0.000002 3 C 0.000001 -0.051141 0.398239 -0.049638 -0.000105 -0.000032 4 C -0.000070 0.002627 -0.040166 0.391652 -0.043499 -0.000137 5 C 0.002627 -0.000070 -0.000137 -0.043499 0.391652 -0.040166 6 C -0.051141 0.000001 -0.000032 -0.000105 -0.049638 0.398239 7 H 0.466147 0.000000 0.000000 0.000000 0.000055 -0.002116 8 H 0.000000 0.466147 -0.002116 0.000055 0.000000 0.000000 9 H 0.000000 -0.002116 0.459329 0.002212 0.001403 0.000000 10 H 0.000000 0.000055 0.002212 0.499268 0.002813 0.001403 11 H 0.000055 0.000000 0.001403 0.002813 0.499268 0.002212 12 H -0.002116 0.000000 0.000000 0.001403 0.002212 0.459329 13 H -0.021667 0.000000 0.000000 0.000003 0.002262 0.002310 14 H 0.000000 -0.021667 0.002310 0.002262 0.000003 0.000000 15 H -0.000059 -0.000010 0.000209 -0.001044 -0.022566 -0.000554 16 H -0.000010 -0.000059 -0.000554 -0.022566 -0.001044 0.000209 13 14 15 16 1 C 0.399800 0.000000 0.000951 0.000919 2 C 0.000000 0.399800 0.000919 0.000951 3 C -0.000001 -0.054805 0.000961 -0.045505 4 C 0.000056 -0.001948 -0.049130 0.382655 5 C -0.001948 0.000056 0.382655 -0.049130 6 C -0.054805 -0.000001 -0.045505 0.000961 7 H -0.021667 0.000000 -0.000059 -0.000010 8 H 0.000000 -0.021667 -0.000010 -0.000059 9 H 0.000000 0.002310 0.000209 -0.000554 10 H 0.000003 0.002262 -0.001044 -0.022566 11 H 0.002262 0.000003 -0.022566 -0.001044 12 H 0.002310 0.000000 -0.000554 0.000209 13 H 0.469529 0.000000 0.000057 0.000062 14 H 0.000000 0.469529 0.000062 0.000057 15 H 0.000057 0.000062 0.500965 0.003367 16 H 0.000062 0.000057 0.003367 0.500965 Mulliken atomic charges: 1 1 C -0.419420 2 C -0.419420 3 C -0.207429 4 C -0.451937 5 C -0.451937 6 C -0.207429 7 H 0.210222 8 H 0.210222 9 H 0.220284 10 H 0.215218 11 H 0.215218 12 H 0.220284 13 H 0.204342 14 H 0.204342 15 H 0.228721 16 H 0.228721 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004857 2 C -0.004857 3 C 0.012855 4 C -0.007999 5 C -0.007999 6 C 0.012855 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0452 YY= -38.8194 ZZ= -40.3232 XY= -0.8481 XZ= 0.0111 YZ= 3.0602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0174 YY= 0.2432 ZZ= -1.2606 XY= -0.8481 XZ= 0.0111 YZ= 3.0602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.4672 YYYY= -303.9497 ZZZZ= -91.2556 XXXY= -186.8196 XXXZ= 4.5628 YYYX= -202.0928 YYYZ= 13.0161 ZZZX= 2.6252 ZZZY= -2.2367 XXYY= -196.2818 XXZZ= -172.1392 YYZZ= -67.7858 XXYZ= 15.0391 YYXZ= 14.3741 ZZXY= -73.1131 N-N= 2.130975622616D+02 E-N=-9.643701249420D+02 KE= 2.312829677478D+02 Symmetry AG KE= 1.171599882614D+02 Symmetry AU KE= 1.141229794864D+02 1|1|UNPC-CH-LAPTOP-03|FOpt|RHF|3-21G|C6H10|RW507|11-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.5730298229,- 1.4593136807,-0.2537425226|C,2.5732798481,1.4595757007,0.2253253417|C, 1.8000350681,0.5916377992,-0.3919574443|C,0.2915159787,0.620297909,-0. 3793898953|C,-0.2912659535,-0.620035889,0.3509727144|C,-1.7997850429,- 0.5913757792,0.3635402635|H,-3.6434885643,-1.3855880887,-0.2247242375| H,3.6437385896,1.3858501087,0.1963070567|H,2.243726681,-0.2208692418,- 0.9421952333|H,-0.057777311,1.5234886782,0.1094344097|H,0.0580273362,- 1.5232266582,-0.1378515906|H,-2.2434766558,0.2211312618,0.9137780524|H ,-2.1672740554,-2.2829282451,-0.8121999108|H,2.1675240806,2.2831902651 ,0.7837827299|H,0.0880440834,-0.6269882748,1.368086961|H,-0.0877940582 ,0.6272502948,-1.3965041418||Version=IA32W-G09RevA.02|State=1-AG|HF=-2 31.6925353|RMSD=6.603e-009|RMSF=9.304e-006|Dipole=0.,0.,0.|Quadrupole= 0.7564196,0.1808,-0.9372196,-0.6305572,0.0082258,2.2752129|PG=CI [X(C6 H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 13:40:24 2010.